Daily Papers

Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule generation suffer from poor synthesizability of candidate compounds, making experimental validation difficult. In this paper we propose Reaction-GFlowNet (RGFN), an extension of the GFlowNet framework that operates directly in the space of chemical reactions, thereby allowing out-of-the-box synthesizability while maintaining comparable quality of generated candidates. We demonstrate that with the proposed set of reactions and building blocks, it is possible to obtain a search space of molecules orders of magnitude larger than existing screening libraries coupled with low cost of synthesis. We also show that the approach scales to very large fragment libraries, further increasing the number of potential molecules. We demonstrate the effectiveness of the proposed approach across a range of oracle models, including pretrained proxy models and GPU-accelerated docking.

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable challenges, such as limited generalization performance on unseen proteins, the inability to concurrently address the settings of blind docking and site-specific docking, and the frequent occurrence of physical implausibilities such as inter-molecular steric clash. In this study, we introduce DeltaDock, a robust and versatile framework designed for efficient molecular docking to overcome these challenges. DeltaDock operates in a two-step process: rapid initial complex structures sampling followed by multi-scale iterative refinement of the initial structures. In the initial stage, to sample accurate structures with high efficiency, we develop a ligand-dependent binding site prediction model founded on large protein models and graph neural networks. This model is then paired with GPU-accelerated sampling algorithms. The sampled structures are updated using a multi-scale iterative refinement module that captures both protein-ligand atom-atom interactions and residue-atom interactions in the following stage. Distinct from previous geometric deep learning methods that are conditioned on the blind docking setting, DeltaDock demonstrates superior performance in both blind docking and site-specific docking settings. Comprehensive experimental results reveal that DeltaDock consistently surpasses baseline methods in terms of docking accuracy. Furthermore, it displays remarkable generalization capabilities and proficiency for predicting physically valid structures, thereby attesting to its robustness and reliability in various scenarios.

This paper explores the problem of collision-free motion generation for manipulators by formulating it as a global motion optimization problem. We develop a parallel optimization technique to solve this problem and demonstrate its effectiveness on massively parallel GPUs. We show that combining simple optimization techniques with many parallel seeds leads to solving difficult motion generation problems within 50ms on average, 60x faster than state-of-the-art (SOTA) trajectory optimization methods. We achieve SOTA performance by combining L-BFGS step direction estimation with a novel parallel noisy line search scheme and a particle-based optimization solver. To further aid trajectory optimization, we develop a parallel geometric planner that plans within 20ms and also introduce a collision-free IK solver that can solve over 7000 queries/s. We package our contributions into a state of the art GPU accelerated motion generation library, cuRobo and release it to enrich the robotics community. Additional details are available at https://curobo.org

The regulation of various cellular processes heavily relies on the protein complexes within a living cell, necessitating a comprehensive understanding of their three-dimensional structures to elucidate the underlying mechanisms. While neural docking techniques have exhibited promising outcomes in binary protein docking, the application of advanced neural architectures to multimeric protein docking remains uncertain. This study introduces SyNDock, an automated framework that swiftly assembles precise multimeric complexes within seconds, showcasing performance that can potentially surpass or be on par with recent advanced approaches. SyNDock possesses several appealing advantages not present in previous approaches. Firstly, SyNDock formulates multimeric protein docking as a problem of learning global transformations to holistically depict the placement of chain units of a complex, enabling a learning-centric solution. Secondly, SyNDock proposes a trainable two-step SE(3) algorithm, involving initial pairwise transformation and confidence estimation, followed by global transformation synchronization. This enables effective learning for assembling the complex in a globally consistent manner. Lastly, extensive experiments conducted on our proposed benchmark dataset demonstrate that SyNDock outperforms existing docking software in crucial performance metrics, including accuracy and runtime. For instance, it achieves a 4.5% improvement in performance and a remarkable millionfold acceleration in speed.

Similarity search finds application in specialized database systems handling complex data such as images or videos, which are typically represented by high-dimensional features and require specific indexing structures. This paper tackles the problem of better utilizing GPUs for this task. While GPUs excel at data-parallel tasks, prior approaches are bottlenecked by algorithms that expose less parallelism, such as k-min selection, or make poor use of the memory hierarchy. We propose a design for k-selection that operates at up to 55% of theoretical peak performance, enabling a nearest neighbor implementation that is 8.5x faster than prior GPU state of the art. We apply it in different similarity search scenarios, by proposing optimized design for brute-force, approximate and compressed-domain search based on product quantization. In all these setups, we outperform the state of the art by large margins. Our implementation enables the construction of a high accuracy k-NN graph on 95 million images from the Yfcc100M dataset in 35 minutes, and of a graph connecting 1 billion vectors in less than 12 hours on 4 Maxwell Titan X GPUs. We have open-sourced our approach for the sake of comparison and reproducibility.

Molecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide spatial range. Traditional docking by searching for possible binding sites and conformations is computationally complex and results poorly under blind docking. Quantum-inspired algorithms combining quantum properties and annealing show great advantages in solving combinatorial optimization problems. Inspired by this, we achieve an improved in blind docking by using quantum-inspired combined with gradients learned by deep learning in the encoded molecular space. Numerical simulation shows that our method outperforms traditional docking algorithms and deep learning-based algorithms over 10\%. Compared to the current state-of-the-art deep learning-based docking algorithm DiffDock, the success rate of Top-1 (RMSD<2) achieves an improvement from 33\% to 35\% in our same setup. In particular, a 6\% improvement is realized in the high-precision region(RMSD<1) on molecules data unseen in DiffDock, which demonstrates the well-generalized of our method.

Hash tables are ubiquitous. Properties such as an amortized constant time complexity for insertion and querying as well as a compact memory layout make them versatile associative data structures with manifold applications. The rapidly growing amount of data emerging in many fields motivated the need for accelerated hash tables designed for modern parallel architectures. In this work, we exploit the fast memory interface of modern GPUs together with a parallel hashing scheme tailored to improve global memory access patterns, to design WarpCore -- a versatile library of hash table data structures. Unique device-sided operations allow for building high performance data processing pipelines entirely on the GPU. Our implementation achieves up to 1.6 billion inserts and up to 4.3 billion retrievals per second on a single GV100 GPU thereby outperforming the state-of-the-art solutions cuDPP, SlabHash, and NVIDIA RAPIDS cuDF. This performance advantage becomes even more pronounced for high load factors of over 90%. To overcome the memory limitation of a single GPU, we scale our approach over a dense NVLink topology which gives us close-to-optimal weak scaling on DGX servers. We further show how WarpCore can be used for accelerating a real world bioinformatics application (metagenomic classification) with speedups of over two orders-of-magnitude against state-of-the-art CPU-based solutions. WC is written in C++/CUDA-C and is openly available at https://github.com/sleeepyjack/warpcore.

In parallel simulation, convergence and parallelism are often seen as inherently conflicting objectives. Improved parallelism typically entails lighter local computation and weaker coupling, which unavoidably slow the global convergence. This paper presents a novel GPU algorithm that achieves convergence rates comparable to fullspace Newton's method while maintaining good parallelizability just like the Jacobi method. Our approach is built on a key insight into the phenomenon of overshoot. Overshoot occurs when a local solver aggressively minimizes its local energy without accounting for the global context, resulting in a local update that undermines global convergence. To address this, we derive a theoretically second-order optimal solution to mitigate overshoot. Furthermore, we adapt this solution into a pre-computable form. Leveraging Cubature sampling, our runtime cost is only marginally higher than the Jacobi method, yet our algorithm converges nearly quadratically as Newton's method. We also introduce a novel full-coordinate formulation for more efficient pre-computation. Our method integrates seamlessly with the incremental potential contact method and achieves second-order convergence for both stiff and soft materials. Experimental results demonstrate that our approach delivers high-quality simulations and outperforms state-of-the-art GPU methods with 50 to 100 times better convergence.

Optimizing GPU kernels manually is a challenging and time-consuming task. With the rapid development of LLMs, automated GPU kernel optimization is gradually becoming a tangible reality. However, current LLM-driven automated optimization methods narrowly focus on machine learning applications, such as PyTorch operator optimization, while overlooking broader domains like sparse matrix operations in scientific computing. Extending to these broader applications brings new challenges for the benchmark and algorithm. Therefore, developing a general-purpose automated kernel optimization method becomes our primary focus. In this paper, we address the absence of systematic evaluation for multi-scenario settings by introducing MSKernelBench, which spans multiple scenarios, including fundamental algebraic operations, common LLM kernels, sparse matrix operators, and scientific computing routines, each supporting both FP32 and BF16 precision. Building on this benchmark, we introduce CUDAMaster, a multi-agent, hardware-aware system for kernel optimization that leverages profiling information and automatically constructs the full compilation and execution toolchain. Experimental results demonstrate that CUDAMaster achieves significant speedups across most operators, outperforming Astra by about 35%. In several cases, its performance matches or surpasses that of highly optimized, closed-source libraries such as cuBLAS. A demo showcasing the original and optimized code for each operator is available at https://hanyx2021.github.io/MSKernelBenchDemo/.

The exponential growth in demand for GPU computing resources, driven by the rapid advancement of Large Language Models, has created an urgent need for automated CUDA optimization strategies. While recent advances in LLMs show promise for code generation, current SOTA models (e.g. R1, o1) achieve low success rates in improving CUDA speed. In this paper, we introduce CUDA-L1, an automated reinforcement learning framework for CUDA optimization. CUDA-L1 achieves performance improvements on the CUDA optimization task: trained on NVIDIA A100, it delivers an average speedup of x17.7 across all 250 CUDA kernels of KernelBench, with peak speedups reaching x449. Furthermore, the model also demonstrates excellent portability across GPU architectures, achieving average speedups of x17.8 on H100, x19.0 on RTX 3090, x16.5 on L40, x14.7 on H800, and x13.9 on H20 despite being optimized specifically for A100. Beyond these benchmark results, CUDA-L1 demonstrates several remarkable properties: 1) Discovers a variety of CUDA optimization techniques and learns to combine them strategically to achieve optimal performance; 2) Uncovers fundamental principles of CUDA optimization; 3) Identifies non-obvious performance bottlenecks and rejects seemingly beneficial optimizations that harm performance. The capabilities of CUDA-L1 demonstrate that reinforcement learning can transform an initially poor-performing LLM into an effective CUDA optimizer through speedup-based reward signals alone, without human expertise or domain knowledge. More importantly, the trained RL model extend the acquired reasoning abilities to new kernels. This paradigm opens possibilities for automated optimization of CUDA operations, and holds promise to substantially promote GPU efficiency and alleviate the rising pressure on GPU computing resources.

Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime compared to traditional search-based methods but have yet to offer substantial improvements in accuracy. We instead frame molecular docking as a generative modeling problem and develop DiffDock, a diffusion generative model over the non-Euclidean manifold of ligand poses. To do so, we map this manifold to the product space of the degrees of freedom (translational, rotational, and torsional) involved in docking and develop an efficient diffusion process on this space. Empirically, DiffDock obtains a 38% top-1 success rate (RMSD<2A) on PDBBind, significantly outperforming the previous state-of-the-art of traditional docking (23%) and deep learning (20%) methods. Moreover, while previous methods are not able to dock on computationally folded structures (maximum accuracy 10.4%), DiffDock maintains significantly higher precision (21.7%). Finally, DiffDock has fast inference times and provides confidence estimates with high selective accuracy.

Nowadays, realistic simulation environments are essential to validate and build reliable robotic solutions. This is particularly true when using Reinforcement Learning (RL) based control policies. To this end, both robotics and RL developers need tools and workflows to create physically accurate simulations and synthetic datasets. Gazebo, MuJoCo, Webots, Pybullets or Isaac Sym are some of the many tools available to simulate robotic systems. Developing learning-based methods for space navigation is, due to the highly complex nature of the problem, an intensive data-driven process that requires highly parallelized simulations. When it comes to the control of spacecrafts, there is no easy to use simulation library designed for RL. We address this gap by harnessing the capabilities of NVIDIA Isaac Gym, where both physics simulation and the policy training reside on GPU. Building on this tool, we provide an open-source library enabling users to simulate thousands of parallel spacecrafts, that learn a set of maneuvering tasks, such as position, attitude, and velocity control. These tasks enable to validate complex space scenarios, such as trajectory optimization for landing, docking, rendezvous and more.

The field of plasma physics heavily relies on simulations to model various phenomena, such as instabilities, turbulence, and nonlinear behaviors that would otherwise be difficult to study from a purely theoretical approach. Simulations are fundamental in accurately setting up experiments, which can be extremely costly and complex. As high-fidelity tools, gyrokinetic simulations play a crucial role in discovering new physics, interpreting experimental results, and improving the design of next-generation devices. However, their high computational costs necessitate the use of acceleration platforms to reduce execution time. This work revolves around the TRIangular MEsh based Gyrokinetic (TRIMEG) code, which performs high-accuracy particle-in-cell plasma simulations in tokamak geometries, leveraging a novel finite element approach. The rise of graphical processing units (GPUs) constitutes an occasion to satisfy such computational needs, by offloading the most expensive portion of the code to the accelerators. The chosen approach features GPU offloading with the OpenMP API, which grants portability of the code to different architectures, namely AMD and NVIDIA. The particle pushing as well as the grid-to-particle operations have been ported to GPU platforms. Compiler limitations had to be overcome, and portions of the code were restructured to be suitable for GPU acceleration. Kernel performance was evaluated by carrying out GPU grid size exploration, as well as scalability studies. In addition, the efficiency of hybrid MPI-OpenMP offloading parallelization was assessed. The speedup of the GPU implementation was calculated by comparing it with the pure CPU version using different rationales. The Ion Temperature Gradient (ITG) mode was simulated using the GPU-accelerated version, and its correctness was verified in terms of the energy growth rate and the two-dimensional mode structures.

Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power and theoretical methods. This paper introduces a novel, cloud-native application, Accelerated DFT, which offers an order of magnitude acceleration in DFT simulations. By integrating state-of-the-art cloud infrastructure and redesigning algorithms for graphic processing units (GPUs), Accelerated DFT achieves high-speed calculations without sacrificing accuracy. It provides an accessible and scalable solution for the increasing demands of DFT calculations in scientific communities. The implementation details, examples, and benchmark results illustrate how Accelerated DFT can significantly expedite scientific discovery across various domains.

Many mission-critical systems are based on GPU for inference. It requires not only high recognition accuracy but also low latency in responding time. Although many studies are devoted to optimizing the structure of deep models for efficient inference, most of them do not leverage the architecture of modern GPU for fast inference, leading to suboptimal performance. To address this issue, we propose a general principle for designing GPU-efficient networks based on extensive empirical studies. This design principle enables us to search for GPU-efficient network structures effectively by a simple and lightweight method as opposed to most Neural Architecture Search (NAS) methods that are complicated and computationally expensive. Based on the proposed framework, we design a family of GPU-Efficient Networks, or GENets in short. We did extensive evaluations on multiple GPU platforms and inference engines. While achieving geq 81.3% top-1 accuracy on ImageNet, GENet is up to 6.4 times faster than EfficienNet on GPU. It also outperforms most state-of-the-art models that are more efficient than EfficientNet in high precision regimes. Our source code and pre-trained models are available from https://github.com/idstcv/GPU-Efficient-Networks.

We propose a Platform for Layout-Aware Search and Memory Arrangement (PLASMA), a unified evaluation framework for graph-based Approximate Nearest Neighbor Search (ANNS) on GPU that isolates the effects of graph index topology and memory layout. Graph-based ANNS is essential in modern AI applications such as RAG, and GPU utilization is attracting attention for datasets of millions or more vectors. Our framework extracts the topology of arbitrary graph-based indices and enables execution under a unified, GPU-optimized search algorithm, specifying the correspondence between vertex IDs and positions on memory to allow arbitrary vertex orderings. Through comprehensive experiments, we demonstrate that vertex reordering yields up to 80% (typically 10-30%) QPS improvement while preserving search accuracy.

This paper presents a comprehensive comparison of three dominant parallel programming models in High Performance Computing (HPC): Message Passing Interface (MPI), Open Multi-Processing (OpenMP), and Compute Unified Device Architecture (CUDA). Selecting optimal programming approaches for modern heterogeneous HPC architectures has become increasingly critical. We systematically analyze these models across multiple dimensions: architectural foundations, performance characteristics, domain-specific suitability, programming complexity, and recent advancements. We examine each model's strengths, weaknesses, and optimization techniques. Our investigation demonstrates that MPI excels in distributed memory environments with near-linear scalability for communication-intensive applications, but faces communication overhead challenges. OpenMP provides strong performance and usability in shared-memory systems and loop-centric tasks, though it is limited by shared memory contention. CUDA offers substantial performance gains for data-parallel GPU workloads, but is restricted to NVIDIA GPUs and requires specialized expertise. Performance evaluations across scientific simulations, machine learning, and data analytics reveal that hybrid approaches combining two or more models often yield optimal results in heterogeneous environments. The paper also discusses implementation challenges, optimization best practices, and emerging trends such as performance portability frameworks, task-based programming, and the convergence of HPC and Big Data. This research helps developers and researchers make informed decisions when selecting programming models for modern HPC applications, emphasizing that the best choice depends on application requirements, hardware, and development constraints.

Simulation-based RL for contemporary robot control is increasingly organized around GPU-resident simulation: physics, rollout collection, and learning are placed on a single GPU-centric execution path. This paradigm has greatly improved training speed, but it has also encouraged a default assumption that efficient training requires physics to reside on the GPU. We revisit this assumption. Our view is that, in simulation-dominated robot control, the essential question is not which processor runs physics, but whether simulation throughput, policy learning, and runtime synchronization form an efficient end-to-end loop. We present UniLab, a heterogeneous CPU-simulation / GPU-learning architecture that decouples CPU-parallel simulation from GPU policy updates through a unified runtime for data movement, buffering, and synchronization. UniLab is implemented as a complete and extensible training system using MuJoCoUni and MotrixSim CPU-batched physics backends, supporting PPO, FastSAC, FlashSAC, and APPO. On representative simulation-based robot control tasks, UniLab improves end-to-end training efficiency by 3--10times under the same hardware configuration, while reducing dependence on the NVIDIA CUDA-based software stack and supporting cross-platform execution on the Apple macOS platform and the AMD ROCm and Intel XPU accelerator backends. These results show that GPU simulation is an effective path to efficient training, but not a necessary one, broadening the practical system choices available for robot RL training. Project page: https://unilabsim.github.io.

Accurate blind docking has the potential to lead to new biological breakthroughs, but for this promise to be realized, docking methods must generalize well across the proteome. Existing benchmarks, however, fail to rigorously assess generalizability. Therefore, we develop DockGen, a new benchmark based on the ligand-binding domains of proteins, and we show that existing machine learning-based docking models have very weak generalization abilities. We carefully analyze the scaling laws of ML-based docking and show that, by scaling data and model size, as well as integrating synthetic data strategies, we are able to significantly increase the generalization capacity and set new state-of-the-art performance across benchmarks. Further, we propose Confidence Bootstrapping, a new training paradigm that solely relies on the interaction between diffusion and confidence models and exploits the multi-resolution generation process of diffusion models. We demonstrate that Confidence Bootstrapping significantly improves the ability of ML-based docking methods to dock to unseen protein classes, edging closer to accurate and generalizable blind docking methods.

As agentic AI systems become increasingly capable of generating and optimizing GPU kernels, progress is constrained by benchmarks that reward speedup over software baselines rather than proximity to hardware-efficient execution. We present SOL-ExecBench, a benchmark of 235 CUDA kernel optimization problems extracted from 124 production and emerging AI models spanning language, diffusion, vision, audio, video, and hybrid architectures, targeting NVIDIA Blackwell GPUs. The benchmark covers forward and backward workloads across BF16, FP8, and NVFP4, including kernels whose best performance is expected to rely on Blackwell-specific capabilities. Unlike prior benchmarks that evaluate kernels primarily relative to software implementations, SOL-ExecBench measures performance against analytically derived Speed-of-Light (SOL) bounds computed by SOLAR, our pipeline for deriving hardware-grounded SOL bounds, yielding a fixed target for hardware-efficient optimization. We report a SOL Score that quantifies how much of the gap between a release-defined scoring baseline and the hardware SOL bound a candidate kernel closes. To support robust evaluation of agentic optimizers, we additionally provide a sandboxed harness with GPU clock locking, L2 cache clearing, isolated subprocess execution, and static analysis based checks against common reward-hacking strategies. SOL-ExecBench reframes GPU kernel benchmarking from beating a mutable software baseline to closing the remaining gap to hardware Speed-of-Light.

Single-cell sequencing technologies reveal cellular heterogeneity at high resolution, advancing our understanding of biological complexity. As datasets start to scale to tens of millions of cells, computational workflows face substantial bottlenecks, with CPU-based analytical pipelines requiring hours or days for routine processing steps like filtering, normalization, and clustering. These scalability limitations fundamentally restrict common interactive data exploration and iterative hypothesis testing. Here we introduce rapids-singlecell, a GPU-accelerated framework that integrates natively with the scverse ecosystem and operates directly on the AnnData data structure, which delivers orders-of-magnitude speedups for single-cell workflows. Built on CuPy arrays and the NVIDIA CUDA-X Data Science (RAPIDS) ecosystem, rapids-singlecell provides near drop-in GPU replacements for core scanpy-based analysis steps. Across standard single-cell workflows such as preprocessing, dimensionality reduction, neighborhood graph construction, clustering, and batch correction, rapids-singlecell achieves speedups of up to several hundred-fold compared to optimized CPU baselines. This reduces analysis time from hours to minutes on standard hardware, while maintaining consistent biological interpretations. These performance improvements make it possible to analyze large data sets in close to real time, without the need for data splitting. Together with real-time parameter tuning and iterative workflows, rapids-singlecell makes interactive large-scale single-cell analysis possible.

Shampoo is one of the leading approximate second-order optimizers: a variant of it has won the MLCommons AlgoPerf competition, and it has been shown to produce models with lower activation outliers that are easier to compress. Yet, applying Shampoo currently comes at the cost of significant computational slowdown, due to its expensive internal operations. In this paper, we take a significant step to address this shortcoming by proposing \method (for Distributed Accelerated SHampoo), a faster implementation of Distributed Shampoo based on two main new techniques: First, we show that preconditioner blocks can be stacked into 3D tensors to significantly improve GPU utilization; second, we introduce the Newton-DB iteration and the Chebyshev polynomial approximations as novel and faster approaches for computing the inverse matrix roots required by Shampoo. Along with these algorithmic contributions, we provide a first in-depth analysis of how matrix scaling critically affects Shampoo convergence. On the practical side, our GPU-aware implementation achieves up to 4.83times faster optimizer steps compared to the well-optimized Distributed Shampoo, while Newton-DB attains the lowest validation perplexity per iteration among all tested methods. Our code is available at https://github.com/IST-DASLab/DASH.

Large language models show promise for automated CUDA programming, however even the strongest coding models (e.g., Claude-Opus-4.6) may still fall short of expert-level, architecture-aware optimization. We introduce CUDAHercules, a benchmark that evaluates generated CUDA against end-to-end human-expert SOTA systems. It spans single kernels, module-level operators, full applications, and unsolved challenge tasks across Ampere, Hopper, and Blackwell GPUs, with end-to-end tasks gated by domain-specific semantic validators. Evaluating models such as Claude-Opus-4.6 and GPT-5.4 shows a large gap between runnable CUDA and expert CUDA engineering: models often compile and pass tests, but rarely recover the optimization strategies needed to match expert performance. Application semantics further reduce success, and iterative or tool-augmented feedback can improve correctness while drifting toward slow fallback implementations. These results show that automated CUDA programming remains far from fully solved and requires stronger hardware reasoning, better tool use, and training objectives that connect code understanding to hardware architecture-grounded intelligence.

We present MOFA, an open-source generative AI (GenAI) plus simulation workflow for high-throughput generation of metal-organic frameworks (MOFs) on large-scale high-performance computing (HPC) systems. MOFA addresses key challenges in integrating GPU-accelerated computing for GPU-intensive GenAI tasks, including distributed training and inference, alongside CPU- and GPU-optimized tasks for screening and filtering AI-generated MOFs using molecular dynamics, density functional theory, and Monte Carlo simulations. These heterogeneous tasks are unified within an online learning framework that optimizes the utilization of available CPU and GPU resources across HPC systems. Performance metrics from a 450-node (14,400 AMD Zen 3 CPUs + 1800 NVIDIA A100 GPUs) supercomputer run demonstrate that MOFA achieves high-throughput generation of novel MOF structures, with CO_2 adsorption capacities ranking among the top 10 in the hypothetical MOF (hMOF) dataset. Furthermore, the production of high-quality MOFs exhibits a linear relationship with the number of nodes utilized. The modular architecture of MOFA will facilitate its integration into other scientific applications that dynamically combine GenAI with large-scale simulations.

Existing GPU libraries often struggle to fully exploit the parallel resources and on-chip memory (SRAM) of GPUs when chaining multiple GPU functions as individual kernels. While Kernel Fusion (KF) techniques like Horizontal Fusion (HF) and Vertical Fusion (VF) can mitigate this, current library implementations often require library developers to manually create fused kernels. Hence, library users rely on limited sets of pre-compiled or template-based fused kernels. This limits the use cases that can benefit from HF and VF and increases development costs. In order to solve these issues, we present a novel methodology for building GPU libraries that enables automatic on-demand HF and VF for arbitrary combinations of GPU library functions. Our methodology defines reusable, fusionable components that users combine via high-level programming interfaces. Leveraging C++17 metaprogramming features available in compilers like nvcc, our methodology generates a single and optimized fused kernel tailored to the user's specific sequence of operations at compile time, without needing a custom compiler or manual development and pre-compilation of kernel combinations. This approach abstracts low-level GPU complexities while maximizing GPU resource utilization and keeping intermediate data in SRAM. We provide an open-source implementation demonstrating significant speedups compared to traditional libraries in various benchmarks, validating the effectiveness of this methodology for improving GPU performance in the range of 2x to more than 1000x, while preserving high-level programmability.

Loopy Belief Propagation (LBP) is a widely used approximate inference algorithm in probabilistic graphical models, with applications in computer vision, error correction codes, protein folding, program analysis, etc. However, LBP faces significant computational challenges when applied to large-scale program analysis. While GPU (Graphics Processing Unit) parallel computing provides a promising solution, existing approaches lack support for flexible update strategies and have yet to integrate logical constraints with GPU acceleration, leading to suboptimal practical performance. This paper presents a GPU-accelerated LBP algorithm for program analysis. To support the diverse update strategies required by users, we propose a unified representation for specifying arbitrary user-defined update strategies, along with a dependency analysis algorithm. Furthermore, building on previous work that leverages the local structure of Horn clauses to simplify message passing, we group messages to minimize warp divergence and better utilize GPU resources. Experimental results on datarace analysis over eight real-world Java programs show that our approach achieves an average speedup of 2.14times over the state-of-the-art sequential approach and 5.56times over the state-of-the-art GPU-based approach, while maintaining high accuracy.

The last few years have seen the development of numerous deep learning-based protein-ligand docking methods. They offer huge promise in terms of speed and accuracy. However, despite claims of state-of-the-art performance in terms of crystallographic root-mean-square deviation (RMSD), upon closer inspection, it has become apparent that they often produce physically implausible molecular structures. It is therefore not sufficient to evaluate these methods solely by RMSD to a native binding mode. It is vital, particularly for deep learning-based methods, that they are also evaluated on steric and energetic criteria. We present PoseBusters, a Python package that performs a series of standard quality checks using the well-established cheminformatics toolkit RDKit. Only methods that both pass these checks and predict native-like binding modes should be classed as having "state-of-the-art" performance. We use PoseBusters to compare five deep learning-based docking methods (DeepDock, DiffDock, EquiBind, TankBind, and Uni-Mol) and two well-established standard docking methods (AutoDock Vina and CCDC Gold) with and without an additional post-prediction energy minimisation step using a molecular mechanics force field. We show that both in terms of physical plausibility and the ability to generalise to examples that are distinct from the training data, no deep learning-based method yet outperforms classical docking tools. In addition, we find that molecular mechanics force fields contain docking-relevant physics missing from deep-learning methods. PoseBusters allows practitioners to assess docking and molecular generation methods and may inspire new inductive biases still required to improve deep learning-based methods, which will help drive the development of more accurate and more realistic predictions.

GPUs increasingly accelerate database systems, but query-specific peak performance still often relies on hand-written kernels. Existing LLM kernel benchmarks focus on machine learning operators, leaving irregular, heterogeneous, data-movement-heavy database-style operators untested. We introduce DataKernelBench, which translates SQL into validated PyTorch TorchPlan programs and evaluates LLMs that optimize either the core tensor-bounded snippet or the full query in CUDA or Triton through execution-guided repair. Across ten proprietary and open-weight models on TPC-H SF10 with an H100 GPU, the strongest full-query CUDA configuration achieves 2.11times speedup over torch.compile at full pass rate. We find that higher-performing implementations commonly use kernel fusion and execution-strategy changes, stronger models benefit most from full-query specialization, and workload context matters more than hardware context. To handle data larger than GPU memory, we extend TorchPlan with Dask-cuDF for on-demand partition loading on TPC-H SF100 with four H100 GPUs, achieving 2.54times speedup

Community GPU platforms are emerging as a cost-effective and democratized alternative to centralized GPU clusters for AI workloads, aggregating idle consumer GPUs from globally distributed and heterogeneous environments. However, their extreme hardware/software diversity, volatile availability, and variable network conditions render traditional schedulers ineffective, leading to suboptimal task completion. In this work, we present REACH (Reinforcement Learning for Efficient Allocation in Community and Heterogeneous Networks), a Transformer-based reinforcement learning framework that redefines task scheduling as a sequence scoring problem to balance performance, reliability, cost, and network efficiency. By modeling both global GPU states and task requirements, REACH learns to adaptively co-locate computation with data, prioritize critical jobs, and mitigate the impact of unreliable resources. Extensive simulation results show that REACH improves task completion rates by up to 17%, more than doubles the success rate for high-priority tasks, and reduces bandwidth penalties by over 80% compared to state-of-the-art baselines. Stress tests further demonstrate its robustness to GPU churn and network congestion, while scalability experiments confirm its effectiveness in large-scale, high-contention scenarios.

Optimizing GPU kernels presents a significantly greater challenge for large language models (LLMs) than standard code generation tasks, as it requires understanding hardware architecture, parallel optimization strategies, and performance profiling outputs. Most existing LLM-based approaches to kernel generation rely on simple prompting and feedback loops, incorporating hardware awareness only indirectly through profiling feedback. We introduce KernelFoundry, an evolutionary framework that efficiently explores the GPU kernel design space through three key mechanisms: (1) MAP-Elites quality-diversity search with kernel-specific behavioral dimensions to sustain exploration across diverse optimization strategies; (2) meta-prompt evolution, which co-evolves prompts with kernels to uncover task-specific optimization strategies, and (3) template-based parameter optimization to tune kernels to inputs and hardware. We evaluate this framework on KernelBench, robust-kbench, and custom tasks, generating SYCL kernels as a cross-platform GPU programming model and CUDA kernels for comparison to prior work. Our approach consistently outperforms the baseline methods, achieving an average speedup of 2.3x on KernelBench for SYCL. Moreover, KernelFoundry is implemented as a distributed framework with remote access to diverse hardware, enabling rapid benchmarking and featuring a flexible user input layer that supports kernel generation for a wide range of real-world use cases beyond benchmarking.

Robotic dexterous grasping is important for interacting with the environment. To unleash the potential of data-driven models for dexterous grasping, a large-scale, high-quality dataset is essential. While gradient-based optimization offers a promising way for constructing such datasets, previous works suffer from limitations, such as inefficiency, strong assumptions in the grasp quality energy, or limited object sets for experiments. Moreover, the lack of a standard benchmark for comparing different methods and datasets hinders progress in this field. To address these challenges, we develop a highly efficient synthesis system and a comprehensive benchmark with MuJoCo for dexterous grasping. We formulate grasp synthesis as a bilevel optimization problem, combining a novel lower-level quadratic programming (QP) with an upper-level gradient descent process. By leveraging recent advances in CUDA-accelerated robotic libraries and GPU-based QP solvers, our system can parallelize thousands of grasps and synthesize over 49 grasps per second on a single 3090 GPU. Our synthesized grasps for Shadow, Allegro, and Leap hands all achieve a success rate above 75% in simulation, with a penetration depth under 1 mm, outperforming existing baselines on nearly all metrics. Compared to the previous large-scale dataset, DexGraspNet, our dataset significantly improves the performance of learning models, with a success rate from around 40% to 80% in simulation. Real-world testing of the trained model on the Shadow Hand achieves an 81% success rate across 20 diverse objects. The codes and datasets are released on our project page: https://pku-epic.github.io/BODex.

Accurate prediction of protein-ligand binding poses is crucial for structure-based drug design, yet existing methods struggle to balance speed, accuracy, and physical plausibility. We introduce Matcha, a novel molecular docking pipeline that combines multi-stage flow matching with learned scoring and physical validity filtering. Our approach consists of three sequential stages applied consecutively to refine docking predictions, each implemented as a flow matching model operating on appropriate geometric spaces (R^3, SO(3), and SO(2)). We enhance the prediction quality through a dedicated scoring model and apply unsupervised physical validity filters to eliminate unrealistic poses. Compared to various approaches, Matcha demonstrates superior performance on Astex and PDBbind test sets in terms of docking success rate and physical plausibility. Moreover, our method works approximately 25 times faster than modern large-scale co-folding models. The model weights and inference code to reproduce our results are available at https://github.com/LigandPro/Matcha.

Weight-Decomposed Low-Rank Adaptation (DoRA) extends LoRA by decoupling weight magnitude from direction, but its forward pass requires the row-wise norm of W + sBA, a computation that every major framework we surveyed implements by materializing the dense [d_out, d_in] product BA. At d_in = 8192 and rank r = 384, a single module's norm requires about 512 MB of transient working memory in bf16, making high-rank DoRA costly and often infeasible on common single-GPU setups once hundreds of adapted modules and checkpointing are involved. We present two systems contributions. A factored norm decomposes the squared norm into base, cross, and Gram terms computable through O(d_out r + r^2) intermediates, eliminating the dense product. Fused Triton kernels collapse the four-kernel DoRA composition into a single pass, reducing memory traffic by about 4x and using a numerically stable form that avoids catastrophic cancellation in the near-unity rescaling regime where magnitude scales concentrate in practice. Across six 8-32B vision-language models (VLMs) on three NVIDIA GPUs (RTX 6000 PRO, H200, B200) at r = 384 in bf16, the fused implementation is 1.5-2.0x faster than Hugging Face PEFT's DoRA implementation for inference and 1.5-1.9x faster for gradient computation (optimizer step excluded), with up to 7 GB lower peak VRAM. Microbenchmarks on six GPUs spanning four architecture generations (L40S, A100, RTX 6000 PRO, H200, B200, B300) confirm 1.5-2.7x compose-kernel speedup. Final-logit cosine similarity exceeds 0.9999 across all model/GPU pairs, and multi-seed training curves match within 7.1 x 10^-4 mean per-step loss delta over 2000 steps.

Recently, significant progress has been made in protein-ligand docking, especially in modern deep learning methods, and some benchmarks were proposed, e.g., PoseBench, Plinder. However, these benchmarks suffer from less practical evaluation setups (e.g., blind docking, self docking), or heavy framework that involves training, raising challenges to assess docking methods efficiently. To fill this gap, we proposed PoseX, an open-source benchmark focusing on self-docking and cross-docking, to evaluate the algorithmic advances practically and comprehensively. Specifically, first, we curate a new evaluation dataset with 718 entries for self docking and 1,312 for cross docking; second, we incorporate 22 docking methods across three methodological categories, including (1) traditional physics-based methods (e.g., Schr\"odinger Glide), (2) AI docking methods (e.g., DiffDock), (3) AI co-folding methods (e.g., AlphaFold3); third, we design a relaxation method as post-processing to minimize conformation energy and refine binding pose; fourth, we released a leaderboard to rank submitted models in real time. We draw some key insights via extensive experiments: (1) AI-based approaches have already surpassed traditional physics-based approaches in overall docking accuracy (RMSD). The longstanding generalization issues that have plagued AI molecular docking have been significantly alleviated in the latest models. (2) The stereochemical deficiencies of AI-based approaches can be greatly alleviated with post-processing relaxation. Combining AI docking methods with the enhanced relaxation method achieves the best performance to date. (3) AI co-folding methods commonly face ligand chirality issues, which cannot be resolved by relaxation. The code, curated dataset and leaderboard are released at https://github.com/CataAI/PoseX.

Optimizing GPU kernels is critical for efficient modern machine learning systems yet remains challenging due to the complex interplay of design factors and rapid hardware evolution. Existing automated approaches typically treat Large Language Models (LLMs) merely as stochastic code generators within heuristic-guided evolutionary loops. These methods often struggle with complex kernels requiring coordinated, multi-step structural transformations, as they lack explicit planning capabilities and frequently discard promising strategies due to inefficient or incorrect intermediate implementations. To address this, we propose Search via Co-Evolving World Model and build K-Search based on this method. By replacing static search heuristics with a co-evolving world model, our framework leverages LLMs' prior domain knowledge to guide the search, actively exploring the optimization space. This approach explicitly decouples high-level algorithmic planning from low-level program instantiation, enabling the system to navigate non-monotonic optimization paths while remaining resilient to temporary implementation defects. We evaluate K-Search on diverse, complex kernels from FlashInfer, including GQA, MLA, and MoE kernels. Our results show that K-Search significantly outperforms state-of-the-art evolutionary search methods, achieving an average 2.10x improvement and up to a 14.3x gain on complex MoE kernels. On the GPUMode TriMul task, K-Search achieves state-of-the-art performance on H100, reaching 1030us and surpassing both prior evolution and human-designed solutions.

In this paper, we propose CUDA-L2, a system that combines large language models (LLMs) and reinforcement learning (RL) to automatically optimize Half-precision General Matrix Multiply (HGEMM) CUDA kernels. Using CUDA execution speed as the RL reward, CUDA-L2 automatically optimizes HGEMM kernels across 1,000 configurations. CUDA-L2 systematically outperforms major matmul baselines to date, from the widely-used {\it torch.matmul} to state-of-the-art Nvidia's closed-source libraries, i.e., {\it cuBLAS}, {\it cuBLASLt}. In offline mode, where kernels are executed consecutively without time intervals, CUDA-L2 yields +22.0\% over {\it torch.matmul} on average; +19.2\% over {\it cuBLAS} using the optimal layout configuration (normal-normal NN and transposed-normal TN); +16.8\% over {\it cuBLASLt-heuristic}, which queries {\it cuBLASLt} library and selects the algorithm based on the heuristic's suggestion; and +11.4\% over the most competitive {\it cuBLASLt-AutoTuning} model, which selects the fastest algorithm from up to 100 candidates from {\it cuBLASLt}'s suggestions. In server mode, where kernels are executed at random intervals simulating real-time inference, the speedups further increase to +28.7\%, +26.0\%, +22.4\%, and +15.9\% for {\it torch.matmul}, {\it cuBLAS}, {\it cuBLASLt-heuristic}, and {\it cuBLASLt-AutoTuning} respectively. CUDA-L2 shows that even the most performance-critical, heavily-optimized kernels like HGEMM can be improved through LLM-guided RL automation by systematically exploring configuration spaces at scales impractical for humans. Project and code can be found at github.com/deepreinforce-ai/CUDA-L2

Molecular docking is critical to structure-based virtual screening, yet the throughput of such workflows is limited by the expensive optimization of scoring functions involved in most docking algorithms. We explore how machine learning can accelerate this process by learning a scoring function with a functional form that allows for more rapid optimization. Specifically, we define the scoring function to be the cross-correlation of multi-channel ligand and protein scalar fields parameterized by equivariant graph neural networks, enabling rapid optimization over rigid-body degrees of freedom with fast Fourier transforms. The runtime of our approach can be amortized at several levels of abstraction, and is particularly favorable for virtual screening settings with a common binding pocket. We benchmark our scoring functions on two simplified docking-related tasks: decoy pose scoring and rigid conformer docking. Our method attains similar but faster performance on crystal structures compared to the widely-used Vina and Gnina scoring functions, and is more robust on computationally predicted structures. Code is available at https://github.com/bjing2016/scalar-fields.

Large language models (LLMs) are remarked by their substantial computational requirements. To mitigate the cost, researchers develop specialized CUDA kernels, which often fuse several tensor operations to maximize the utilization of GPUs as much as possible. However, those specialized kernels may still leave performance on the table as CUDA assembly experts show that manual optimization of GPU SASS schedules can lead to better performance, and trial-and-error is largely employed to manually find the best GPU SASS schedules. In this work, we employ an automatic approach to optimize GPU SASS schedules, which thus can be integrated into existing compiler frameworks. The key to automatic optimization is training an RL agent to mimic how human experts perform manual scheduling. To this end, we formulate an assembly game, where RL agents can play to find the best GPU SASS schedules. The assembly game starts from a -O3 optimized SASS schedule, and the RL agents can iteratively apply actions to mutate the current schedules. Positive rewards are generated if the mutated schedules get higher throughput by executing on GPUs. Experiments show that CuAsmRL can further improve the performance of existing specialized CUDA kernels transparently by up to 26%, and on average 9%. Moreover, it is used as a tool to reveal potential optimization moves learned automatically.

Docking is a crucial component in drug discovery aimed at predicting the binding conformation and affinity between small molecules and target proteins. ML-based docking has recently emerged as a prominent approach, outpacing traditional methods like DOCK and AutoDock Vina in handling the growing scale and complexity of molecular libraries. However, the availability of comprehensive and user-friendly datasets for training and benchmarking ML-based docking algorithms remains limited. We introduce Smiles2Dock, an open large-scale multi-task dataset for molecular docking. We created a framework combining P2Rank and AutoDock Vina to dock 1.7 million ligands from the ChEMBL database against 15 AlphaFold proteins, giving us more than 25 million protein-ligand binding scores. The dataset leverages a wide range of high-accuracy AlphaFold protein models, encompasses a diverse set of biologically relevant compounds and enables researchers to benchmark all major approaches for ML-based docking such as Graph, Transformer and CNN-based methods. We also introduce a novel Transformer-based architecture for docking scores prediction and set it as an initial benchmark for our dataset. Our dataset and code are publicly available to support the development of novel ML-based methods for molecular docking to advance scientific research in this field.

Large Language Models (LLMs) have demonstrated strong capabilities in general-purpose code generation. However, generating the code which is deeply hardware-specific, architecture-aware, and performance-critical, especially for massively parallel GPUs, remains a complex challenge. In this work, we explore the use of LLMs for the automated generation and optimization of CUDA programs, with the goal of producing high-performance GPU kernels that fully exploit the underlying hardware. To address this challenge, we propose a novel framework called Feature Search and Reinforcement (FSR). FSR jointly optimizes compilation and functional correctness, as well as the runtime performance, which are validated through extensive and diverse test cases, and measured by actual kernel execution latency on the target GPU, respectively. This approach enables LLMs not only to generate syntactically and semantically correct CUDA code but also to iteratively refine it for efficiency, tailored to the characteristics of the GPU architecture. We evaluate FSR on representative CUDA kernels, covering AI workloads and computational intensive algorithms. Our results show that LLMs augmented with FSR consistently guarantee correctness rates. Meanwhile, the automatically generated kernels can outperform general human-written code by a factor of up to 179times in execution speeds. These findings highlight the potential of combining LLMs with performance reinforcement to automate GPU programming for hardware-specific, architecture-sensitive, and performance-critical applications.

Generating high-performance CUDA kernels remains challenging due to the need to navigate a combinatorial space of low-level transformations under noisy and expensive hardware feedback. Although large language models can synthesize functionally correct CUDA code, achieving competitive performance requires systematic exploration and verification of optimization choices. We present OptiML, an end-to-end framework that maps either natural-language intent or input CUDA code to performance-optimized CUDA kernels by formulating kernel optimization as search under verification. OptiML consists of two decoupled stages. When the input is natural language, a Mixture-of-Thoughts generator (OptiML-G) acts as a proposal policy over kernel implementation strategies, producing an initial executable program. A search-based optimizer (OptiML-X) then refines either synthesized or user-provided kernels using Monte Carlo Tree Search over LLM-driven edits, guided by a hardware-aware reward derived from profiler feedback. Each candidate transformation is compiled, verified, and profiled with Nsight Compute, and evaluated by a composite objective that combines runtime with hardware bottleneck proxies and guardrails against regressions. We evaluate OptiML in both synthesis-and-optimize and optimization-only settings on a diverse suite of CUDA kernels. Results show that OptiML consistently discovers verified performance improvements over strong LLM baselines and produces interpretable optimization trajectories grounded in profiler evidence.

Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding ligands concurrently or have been rigorously benchmarked on pharmacologically relevant drug targets, hindering their widespread adoption in drug discovery efforts. In this work, we propose FlowDock, the first deep geometric generative model based on conditional flow matching that learns to directly map unbound (apo) structures to their bound (holo) counterparts for an arbitrary number of binding ligands. Furthermore, FlowDock provides predicted structural confidence scores and binding affinity values with each of its generated protein-ligand complex structures, enabling fast virtual screening of new (multi-ligand) drug targets. For the well-known PoseBusters Benchmark dataset, FlowDock outperforms single-sequence AlphaFold 3 with a 51% blind docking success rate using unbound (apo) protein input structures and without any information derived from multiple sequence alignments, and for the challenging new DockGen-E dataset, FlowDock outperforms single-sequence AlphaFold 3 and matches single-sequence Chai-1 for binding pocket generalization. Additionally, in the ligand category of the 16th community-wide Critical Assessment of Techniques for Structure Prediction (CASP16), FlowDock ranked among the top-5 methods for pharmacological binding affinity estimation across 140 protein-ligand complexes, demonstrating the efficacy of its learned representations in virtual screening. Source code, data, and pre-trained models are available at https://github.com/BioinfoMachineLearning/FlowDock.

Writing GPU kernels is a challenging task and critical for AI systems' efficiency. It is also highly iterative: domain experts write code and improve performance through execution feedback. Moreover, it presents verifiable rewards like correctness and speedup, making it a natural environment to apply Reinforcement Learning (RL). To explicitly incorporate the iterative nature of this process into training, we develop a flexible multi-turn RL recipe that addresses unique challenges encountered in real-world settings, such as learning from long trajectories and effective reward attribution across turns. We present Kevin - K(ernel D)evin, the first model trained with multi-turn RL for CUDA kernel generation and optimization. In our evaluation setup, Kevin shows significant gains over its base model (QwQ-32B), improving correctness of generated kernels (in pure CUDA) from 56% to 82% and mean speedup from 0.53x to 1.10x of baseline (PyTorch Eager), and surpassing frontier models like o4-mini (0.78x). Finally, we study its behavior across test-time scaling axes: we found scaling serial refinement more beneficial than parallel sampling. In particular, when given more refinement turns, Kevin shows a higher rate of improvement.

We present 3DGS-LM, a new method that accelerates the reconstruction of 3D Gaussian Splatting (3DGS) by replacing its ADAM optimizer with a tailored Levenberg-Marquardt (LM). Existing methods reduce the optimization time by decreasing the number of Gaussians or by improving the implementation of the differentiable rasterizer. However, they still rely on the ADAM optimizer to fit Gaussian parameters of a scene in thousands of iterations, which can take up to an hour. To this end, we change the optimizer to LM that runs in conjunction with the 3DGS differentiable rasterizer. For efficient GPU parallization, we propose a caching data structure for intermediate gradients that allows us to efficiently calculate Jacobian-vector products in custom CUDA kernels. In every LM iteration, we calculate update directions from multiple image subsets using these kernels and combine them in a weighted mean. Overall, our method is 30% faster than the original 3DGS while obtaining the same reconstruction quality. Our optimization is also agnostic to other methods that acclerate 3DGS, thus enabling even faster speedups compared to vanilla 3DGS.

Sequential models, such as Recurrent Neural Networks and Neural Ordinary Differential Equations, have long suffered from slow training due to their inherent sequential nature. For many years this bottleneck has persisted, as many thought sequential models could not be parallelized. We challenge this long-held belief with our parallel algorithm that accelerates GPU evaluation of sequential models by up to 3 orders of magnitude faster without compromising output accuracy. The algorithm does not need any special structure in the sequential models' architecture, making it applicable to a wide range of architectures. Using our method, training sequential models can be more than 10 times faster than the common sequential method without any meaningful difference in the training results. Leveraging this accelerated training, we discovered the efficacy of the Gated Recurrent Unit in a long time series classification problem with 17k time samples. By overcoming the training bottleneck, our work serves as the first step to unlock the potential of non-linear sequential models for long sequence problems.

GPU kernels are the workhorse of modern deep learning, and optimizing them (via evolutionary search or coding agents) usually requires repeated measurement on target hardware. While these measurements provide the ground-truth signal necessary for kernel search, they are costly, because each evaluation of a kernel requires compilation and repeated execution on a GPU. As improvements in LLM inference reduce the cost of writing novel kernels and LLM-driven searches scale to large search budgets, on-device evaluation becomes a bottleneck. To address this, we study how LLMs can serve as selective GPU surrogates for kernel evaluation, by forecasting the performance of proposed kernels. A useful surrogate should be accurate, and it should be selective, by knowing when it could be wrong, and deferring to the GPU. To evaluate surrogates, we measure whether their forecasts are accurate, calibrated, and practically useful for recovering fast kernels under limited GPU-measurement budgets. Next, we study whether reinforcement learning can improve forecast accuracy and confidence calibration. Our experiments demonstrate that LLMs can accurately forecast relative kernel performance, that their utility can be improved through reinforcement learning. Used inside a kernel search, the surrogate lets the search consider several times as many candidates under the same GPU evaluation budget, and that leads to finding faster kernels than an equal-budget baseline. These results suggest that LLMs can play a broader role in kernel optimization, by acting as virtual models of a GPU rather than solely as kernel generators for search.

AMD GPUs offer state-of-the-art compute and memory bandwidth; however, peak performance AMD kernels are written in raw assembly. To address the difficulty of mapping AI algorithms to hardware, recent work proposes C++ embedded and PyTorch-inspired domain-specific languages like ThunderKittens (TK) to simplify high performance AI kernel development on NVIDIA hardware. We explore the extent to which such primitives -- for explicit tile-based programming with optimized memory accesses and fine-grained asynchronous execution across workers -- are NVIDIA-specific or general. We provide the first detailed study of the programming primitives that lead to performant AMD AI kernels, and we encapsulate these insights in the HipKittens (HK) programming framework. We find that tile-based abstractions used in prior DSLs generalize to AMD GPUs, however we need to rethink the algorithms that instantiate these abstractions for AMD. We validate the HK primitives across CDNA3 and CDNA4 AMD platforms. In evaluations, HK kernels compete with AMD's hand-optimized assembly kernels for GEMMs and attention, and consistently outperform compiler baselines. Moreover, assembly is difficult to scale to the breadth of AI workloads; reflecting this, in some settings HK outperforms all available kernel baselines by 1.2-2.4times (e.g., d=64 attention, GQA backwards, memory-bound kernels). These findings help pave the way for a single, tile-based software layer for high-performance AI kernels that translates across GPU vendors. HipKittens is released at: https://github.com/HazyResearch/HipKittens.

The efficiency of GPU kernels is central to the progress of modern AI, yet optimizing them remains a difficult and labor-intensive task due to complex interactions between memory hierarchies, thread scheduling, and hardware-specific characteristics. While recent advances in large language models (LLMs) provide new opportunities for automated code generation, existing approaches largely treat LLMs as single-shot generators or naive refinement tools, limiting their effectiveness in navigating the irregular kernel optimization landscape. We introduce an LLM agentic framework for GPU kernel optimization that systematically explores the design space through multi-agent collaboration, grounded instruction, dynamic context management, and strategic search. This framework mimics the workflow of expert engineers, enabling LLMs to reason about hardware trade-offs, incorporate profiling feedback, and refine kernels iteratively. We evaluate our approach on KernelBench, a benchmark for LLM-based kernel optimization, and demonstrate substantial improvements over baseline agents: our system produces correct solutions where baselines often fail, and achieves kernels with up to 16x faster runtime performance. These results highlight the potential of agentic LLM frameworks to advance fully automated, scalable GPU kernel optimization.

Sparse Matrix-Sparse Vector Multiplication (SpMSpV) is a core primitive in graph traversal, sparse linear algebra, and sparse model inference. Its input vector is often dynamically sparse, so the best GPU execution path depends on both global sparsity and the local vector-block distribution. Existing GPU SpMSpV methods often bind storage layouts, push/pull traversal, and kernels together, making fine-grained adaptation difficult without extra storage or scheduling overhead. This paper presents DB-SpMSpV, a dual-view blocked SpMSpV framework for dynamic GPU workloads. DB-SpMSpV partitions the matrix into fixed-size 2D blocks, maintains block-level CSR/CSC views at the high level, and reuses a single low-level block payload to support both row-driven pull and column-driven push. At runtime, it selects the global traversal path based on input block sparsity, chooses block microkernels from the local matrix/vector block structure, and uses load balancing, asynchronous prefetching, and hierarchical writeback to reduce irregular memory accesses, writeback conflicts, and load imbalance. We further integrate the framework into DB-BFS and DB-Decoding. We evaluate DB-SpMSpV on NVIDIA A100 and RTX 4090 using SuiteSparse matrices, symmetric graphs, and three open-source LLMs. Across input sparsities, DB-SpMSpV achieves average speedups of 5.48times--64.34times over cuSPARSE and 2.36times--14.01times over TileSpMSpV on A100, with similar gains on RTX 4090. DB-BFS further improves end-to-end graph traversal by 2.66times over TileBFS on A100 and 3.60times on RTX 4090 on average, while DB-Decoding accelerates single-token linear layers by up to 4.50times.

VIBETENSOR is an open-source research system software stack for deep learning, generated by LLM-powered coding agents under high-level human guidance. In this paper, "fully generated" refers to code provenance: implementation changes were produced and applied as agent-proposed diffs; validation relied on agent-run builds, tests, and differential checks, without per-change manual diff review. It implements a PyTorch-style eager tensor library with a C++20 core (CPU+CUDA), a torch-like Python overlay via nanobind, and an experimental Node.js/TypeScript interface. Unlike thin bindings, VIBETENSOR includes its own tensor/storage system, schema-lite dispatcher, reverse-mode autograd, CUDA runtime (streams/events/graphs), a stream-ordered caching allocator with diagnostics, and a stable C ABI for dynamically loaded operator plugins. We view this release as a milestone for AI-assisted software engineering: it shows coding agents can generate a coherent deep learning runtime spanning language bindings down to CUDA memory management, validated primarily by builds and tests. We describe the architecture, summarize the workflow used to produce and validate the system, and evaluate the artifact. We report repository scale and test-suite composition, and summarize reproducible microbenchmarks from an accompanying AI-generated kernel suite, including fused attention versus PyTorch SDPA/FlashAttention. We also report end-to-end training sanity checks on 3 small workloads (sequence reversal, ViT, miniGPT) on NVIDIA H100 (Hopper, SM90) and Blackwell-class GPUs; multi-GPU results are Blackwell-only and use an optional CUTLASS-based ring-allreduce plugin gated on CUDA 13+ and sm103a toolchain support. Finally, we discuss failure modes in generated system software, including a "Frankenstein" composition effect where locally correct subsystems interact to yield globally suboptimal performance.

GPU kernel optimization is fundamental to modern deep learning but remains a highly specialized task requiring deep hardware expertise. Despite strong performance in general programming, large language models (LLMs) remain uncompetitive with compiler-based systems such as torch.compile for CUDA kernel generation. Existing CUDA code generation approaches either rely on training-free refinement or fine-tune models within fixed multi-turn execution-feedback loops, but both paradigms fail to fundamentally improve the model's intrinsic CUDA optimization ability, resulting in limited performance gains. We present CUDA Agent, a large-scale agentic reinforcement learning system that develops CUDA kernel expertise through three components: a scalable data synthesis pipeline, a skill-augmented CUDA development environment with automated verification and profiling to provide reliable reward signals, and reinforcement learning algorithmic techniques enabling stable training. CUDA Agent achieves state-of-the-art results on KernelBench, delivering 100\%, 100\%, and 92\% faster rate over torch.compile on KernelBench Level-1, Level-2, and Level-3 splits, outperforming the strongest proprietary models such as Claude Opus 4.5 and Gemini 3 Pro by about 40\% on the hardest Level-3 setting.

Data-driven embodied AI is rapidly transitioning into a paradigm that scales training through massively parallel simulation, where GPU-accelerated simulators serve as the foundational data infrastructure. However, as computational throughput scales, the underlying trade-offs between parallel efficiency, physical fidelity, and execution determinism remain largely unexamined, hindering the development of reliable robot learning. In this paper, we expose the hidden limits of mainstream GPU-based robotic simulators (e.g., Isaac Lab, Genesis) by introducing GPUSimBench, which focuses on scalability, physical consistency, and computational determinism. First, GPUSimBench establishes a physical grounding evaluation with a controlled inclined-plane task, quantifying the distributional alignment between simulated dynamics and their real-world counterparts. Second, we benchmark parallel scalability by measuring throughput and memory footprints across scaling environment counts. Crucially, beyond standard performance metrics, we unveil and quantify the inherent non-determinism introduced by GPU-batched execution, characterized by significant run-to-run and inter-environment variability even under identical initial conditions. Finally, we identify four empirical regimes of stochasticity within current simulator stacks, highlighting that unbounded scaling can compromise reproducibility without explicit constraints.

The development of large language models (LLMs) has been instrumental in advancing state-of-the-art natural language processing applications. Training LLMs with billions of parameters and trillions of tokens require sophisticated distributed systems that enable composing and comparing several state-of-the-art techniques in order to efficiently scale across thousands of accelerators. However, existing solutions are complex, scattered across multiple libraries/repositories, lack interoperability, and are cumbersome to maintain. Thus, curating and empirically comparing training recipes require non-trivial engineering effort. This paper introduces TorchTitan, an open-source, PyTorch-native distributed training system that unifies state-of-the-art techniques, streamlining integration and reducing overhead. TorchTitan enables 3D parallelism in a modular manner with elastic scaling, providing comprehensive logging, checkpointing, and debugging tools for production-ready training. It also incorporates hardware-software co-designed solutions, leveraging features like Float8 training and SymmetricMemory. As a flexible test bed, TorchTitan facilitates custom recipe curation and comparison, allowing us to develop optimized training recipes for Llama 3.1 and provide guidance on selecting techniques for maximum efficiency based on our experiences. We thoroughly assess TorchTitan on the Llama 3.1 family of LLMs, spanning 8 billion to 405 billion parameters, and showcase its exceptional performance, modular composability, and elastic scalability. By stacking training optimizations, we demonstrate accelerations of 65.08% with 1D parallelism at the 128-GPU scale (Llama 3.1 8B), an additional 12.59% with 2D parallelism at the 256-GPU scale (Llama 3.1 70B), and an additional 30% with 3D parallelism at the 512-GPU scale (Llama 3.1 405B) on NVIDIA H100 GPUs over optimized baselines.

Developing efficient GPU kernels is essential for scaling modern AI systems, yet it remains a complex task due to intricate hardware architectures and the need for specialized optimization expertise. Although Large Language Models (LLMs) demonstrate strong capabilities in general sequential code generation, they face significant challenges in GPU code generation because of the scarcity of high-quality labeled training data, compiler biases when generating synthetic solutions, and limited generalization across hardware generations. This precludes supervised fine-tuning (SFT) as a scalable methodology for improving current LLMs. In contrast, reinforcement learning (RL) offers a data-efficient and adaptive alternative but requires access to relevant tools, careful selection of training problems, and a robust evaluation environment. We present Makora's environment and tools for reinforcement learning finetuning of frontier models and report our results from fine-tuning GPT-5 for Triton code generation. In the single-attempt setting, our fine-tuned model improves kernel correctness from 43.7% to 77.0% (+33.3 percentage points) and increases the fraction of problems outperforming TorchInductor from 14.8% to 21.8% (+7 percentage points) compared to baseline GPT-5, while exceeding prior state-of-the-art models on KernelBench. When integrated into a full coding agent, it is able to solve up to 97.4% of problems in an expanded KernelBench suite, outperforming the PyTorch TorchInductor compiler on 72.9% of problems with a geometric mean speedup of 2.12x. Our work demonstrates that targeted post-training with reinforcement learning can unlock LLM capabilities in highly specialized technical domains where traditional supervised learning is limited by data availability, opening new pathways for AI-assisted accelerator programming.

Evolutionary multiobjective optimization (EMO) has made significant strides over the past two decades. However, as problem scales and complexities increase, traditional EMO algorithms face substantial performance limitations due to insufficient parallelism and scalability. While most work has focused on algorithm design to address these challenges, little attention has been given to hardware acceleration, thereby leaving a clear gap between EMO algorithms and advanced computing devices, such as GPUs. To bridge the gap, we propose to parallelize EMO algorithms on GPUs via the tensorization methodology. By employing tensorization, the data structures and operations of EMO algorithms are transformed into concise tensor representations, which seamlessly enables automatic utilization of GPU computing. We demonstrate the effectiveness of our approach by applying it to three representative EMO algorithms: NSGA-III, MOEA/D, and HypE. To comprehensively assess our methodology, we introduce a multiobjective robot control benchmark using a GPU-accelerated physics engine. Our experiments show that the tensorized EMO algorithms achieve speedups of up to 1113x compared to their CPU-based counterparts, while maintaining solution quality and effectively scaling population sizes to hundreds of thousands. Furthermore, the tensorized EMO algorithms efficiently tackle complex multiobjective robot control tasks, producing high-quality solutions with diverse behaviors. Source codes are available at https://github.com/EMI-Group/evomo.

As is intrinsic to the fundamental goal of quantum computing, classical simulation of quantum algorithms is notoriously demanding in resource requirements. Nonetheless, simulation is critical to the success of the field and a requirement for algorithm development and validation, as well as hardware design. GPU-acceleration has become standard practice for simulation, and due to the exponential scaling inherent in classical methods, multi-GPU simulation can be required to achieve representative system sizes. In this case, inter-GPU communications can bottleneck performance. In this work, we present the introduction of MPI into the QED-C Application-Oriented Benchmarks to facilitate benchmarking on HPC systems. We review the advances in interconnect technology and the APIs for multi-GPU communication. We benchmark using a variety of interconnect paths, including the recent NVIDIA Grace Blackwell NVL72 architecture that represents the first product to expand high-bandwidth GPU-specialized interconnects across multiple nodes. We show that while improvements to GPU architecture have led to speedups of over 4.5X across the last few generations of GPUs, advances in interconnect performance have had a larger impact with over 16X performance improvements in time to solution for multi-GPU simulations.

Rendering and inverse-rendering algorithms that drive conventional computer graphics have recently been superseded by neural representations (NR). NRs have recently been used to learn the geometric and the material properties of the scenes and use the information to synthesize photorealistic imagery, thereby promising a replacement for traditional rendering algorithms with scalable quality and predictable performance. In this work we ask the question: Does neural graphics (NG) need hardware support? We studied representative NG applications showing that, if we want to render 4k res. at 60FPS there is a gap of 1.5X-55X in the desired performance on current GPUs. For AR/VR applications, there is an even larger gap of 2-4 OOM between the desired performance and the required system power. We identify that the input encoding and the MLP kernels are the performance bottlenecks, consuming 72%,60% and 59% of application time for multi res. hashgrid, multi res. densegrid and low res. densegrid encodings, respectively. We propose a NG processing cluster, a scalable and flexible hardware architecture that directly accelerates the input encoding and MLP kernels through dedicated engines and supports a wide range of NG applications. We also accelerate the rest of the kernels by fusing them together in Vulkan, which leads to 9.94X kernel-level performance improvement compared to un-fused implementation of the pre-processing and the post-processing kernels. Our results show that, NGPC gives up to 58X end-to-end application-level performance improvement, for multi res. hashgrid encoding on average across the four NG applications, the performance benefits are 12X,20X,33X and 39X for the scaling factor of 8,16,32 and 64, respectively. Our results show that with multi res. hashgrid encoding, NGPC enables the rendering of 4k res. at 30FPS for NeRF and 8k res. at 120FPS for all our other NG applications.

Deploying LLMs efficiently requires testing hundreds of serving configurations, but evaluating each one on a GPU cluster takes hours and costs thousands of dollars. Discrete-event simulators are faster and cheaper, but they require re-implementing the serving system's control logic -- a burden that compounds as frameworks evolve. We present Revati, a time-warp emulator that enables performance modeling by directly executing real serving system code at simulation-like speed. The system intercepts CUDA API calls to virtualize device management, allowing serving frameworks to run without physical GPUs. Instead of executing GPU kernels, it performs time jumps -- fast-forwarding virtual time by predicted kernel durations. We propose a coordination protocol that synchronizes these jumps across distributed processes while preserving causality. On vLLM and SGLang, Revati achieves less than 5% prediction error across multiple models and parallelism configurations, while running 5-17x faster than real GPU execution.

Modern machine learning (ML) workloads increasingly rely on GPUs, yet achieving high end-to-end performance remains challenging due to dependencies on both GPU kernel efficiency and host-side settings. Although LLM-based methods show promise on automated GPU kernel generation, prior works mainly focus on single-kernel optimization and do not extend to end-to-end programs, hindering practical deployment. To address the challenge, in this work, we propose StitchCUDA, a multi-agent framework for end-to-end GPU program generation, with three specialized agents: a Planner to orchestrate whole system design, a Coder dedicated to implementing it step-by-step, and a Verifier for correctness check and performance profiling using Nsys/NCU. To fundamentally improve the Coder's ability in end-to-end GPU programming, StitchCUDA integrates rubric-based agentic reinforcement learning over two atomic skills, task-to-code generation and feedback-driven code optimization, with combined rubric reward and rule-based reward from real executions. Therefore, the Coder learns how to implement advanced CUDA programming techniques (e.g., custom kernel fusion, cublas epilogue), and we also effectively prevent Coder's reward hacking (e.g., just copy PyTorch code or hardcoding output) during benchmarking. Experiments on KernelBench show that StitchCUDA achieves nearly 100% success rate on end-to-end GPU programming tasks, with 1.72x better speedup over the multi-agent baseline and 2.73x than the RL model baselines.

Underwater simulators offer support for building robust underwater perception solutions. Significant work has recently been done to develop new simulators and to advance the performance of existing underwater simulators. Still, there remains room for improvement on physics-based underwater sensor modeling and rendering efficiency. In this paper, we propose OceanSim, a high-fidelity GPU-accelerated underwater simulator to address this research gap. We propose advanced physics-based rendering techniques to reduce the sim-to-real gap for underwater image simulation. We develop OceanSim to fully leverage the computing advantages of GPUs and achieve real-time imaging sonar rendering and fast synthetic data generation. We evaluate the capabilities and realism of OceanSim using real-world data to provide qualitative and quantitative results. The code and detailed documentation are made available on the project website to support the marine robotics community: https://umfieldrobotics.github.io/OceanSim.

While accelerated computing has transformed many domains of computing, its impact on logical reasoning, specifically Boolean satisfiability (SAT), remains limited. State-of-the-art SAT solvers rely heavily on inherently sequential conflict-driven search algorithms that offer powerful heuristics but limit the amount of parallelism that could otherwise enable significantly more scalable SAT solving. Inspired by neural network training, we formulate the SAT problem as a binarized matrix-matrix multiplication layer that could be optimized using a differentiable objective function. Enabled by this encoding, we combine the strengths of parallel differentiable optimization and sequential search to accelerate SAT on a hybrid GPU-CPU system. In this system, the GPUs leverage parallel differentiable solving to rapidly evaluate SAT clauses and use gradients to stochastically explore the solution space and optimize variable assignments. Promising partial assignments generated by the GPUs are post-processed on many CPU threads which exploit conflict-driven sequential search to further traverse the solution subspaces and identify complete assignments. Prototyping the hybrid solver on an NVIDIA DGX GB200 node, our solver achieves runtime speedups up to over 200x when compared to a state-of-the-art CPU-based solver on public satisfiable benchmark problems from the SAT Competition.

GPU kernel optimization has long been a central challenge at the intersection of high-performance computing and machine learning. Efficient kernels are crucial for accelerating large language model (LLM) training and serving, yet attaining high performance typically requires extensive manual tuning. Compiler-based systems reduce some of this burden, but still demand substantial manual design and engineering effort. Recently, researchers have explored using LLMs for GPU kernel generation, though prior work has largely focused on translating high-level PyTorch modules into CUDA code. In this work, we introduce Astra, the first LLM-based multi-agent system for GPU kernel optimization. Unlike previous approaches, Astra starts from existing CUDA implementations extracted from SGLang, a widely deployed framework for serving LLMs, rather than treating PyTorch modules as the specification. Within Astra, specialized LLM agents collaborate through iterative code generation, testing, profiling, and planning to produce kernels that are both correct and high-performance. On kernels from SGLang, Astra achieves an average speedup of 1.32x using zero-shot prompting with OpenAI o4-mini. A detailed case study further demonstrates that LLMs can autonomously apply loop transformations, optimize memory access patterns, exploit CUDA intrinsics, and leverage fast math operations to yield substantial performance gains. Our work highlights multi-agent LLM systems as a promising new paradigm for GPU kernel optimization. Our code is publicly available at https://github.com/Anjiang-Wei/Astra.

Approximate Membership Query (AMQ) structures are essential for high-throughput systems in databases, networking, and bioinformatics. While Bloom filters offer speed, they lack support for deletions. Existing GPU-based dynamic alternatives, such as the Two-Choice Filter (TCF) and GPU Quotient Filter (GQF), enable deletions but incur severe performance penalties. We present Cuckoo-GPU, an open-source, high-performance Cuckoo filter library for GPUs. Instead of prioritizing cache locality, Cuckoo-GPU embraces the inherently random access pattern of Cuckoo hashing to fully saturate global memory bandwidth. Our design features a lock-free architecture built on atomic compare-and-swap operations, paired with a novel breadth-first search-based eviction heuristic that minimizes thread divergence and bounds sequential memory accesses during high-load insertions. Evaluated on NVIDIA GH200 (HBM3) and RTX PRO 6000 Blackwell (GDDR7) systems, Cuckoo-GPU closes the performance gap between append-only and dynamic AMQ structures. It achieves insertion, query, and deletion throughputs up to 378x (4.1x), 6x (34.7x), and 258x (107x) higher than GQF (TCF) on the same hardware, respectively, and delivers up to a 350x speedup over the fastest available multi-threaded CPU-based Cuckoo filter implementation. Moreover, its query throughput rivals that of the append-only GPU-based Blocked Bloom filter - demonstrating that dynamic AMQ structures can be deployed on modern accelerators without sacrificing performance.

Large language models (LLMs) have grown beyond the memory capacity of single GPU devices, necessitating quantization techniques for practical deployment. While NF4 (4-bit NormalFloat) quantization enables 4times memory reduction, inference on current NVIDIA GPUs (e.g., Ampere A100) requires expensive dequantization back to FP16 format, creating a critical performance bottleneck. This paper presents a lightweight shared memory optimization that addresses this gap through principled memory hierarchy exploitation while maintaining full ecosystem compatibility. We compare our technique against the open-source BitsAndBytes implementation, achieving 2.0--2.2times kernel speedup across three models (Gemma 27B, Qwen3 32B, and Llama3.3 70B) and up to 1.54times end-to-end improvement by leveraging the 12--15times latency advantage of shared memory over global memory access. Our optimization reduces instruction counts through simplified indexing logic while using only 64 bytes of shared memory per thread block, demonstrating that lightweight optimizations can deliver substantial performance gains with minimal engineering effort. This work provides a plug-and-play solution for the HuggingFace ecosystem that democratizes access to advanced models on existing GPU infrastructure.

The challenge of mapping AI architectures to GPU hardware is creating a critical bottleneck in AI progress. Despite substantial efforts, hand-written custom kernels fail to meet their theoretical performance thresholds, even on well-established operations like linear attention. The diverse hardware capabilities of GPUs might suggest that we need a wide variety of techniques to achieve high performance. However, our work explores whether a small number of key abstractions can drastically simplify the process. We present ThunderKittens (TK), a framework for writing performant AI kernels while remaining easy to use and maintain. Our abstractions map to the three levels of the GPU hierarchy: (1) at the warp-level, we provide 16x16 matrix tiles as basic data structures and PyTorch-like parallel compute operations over tiles, (2) at the thread-block level, we provide a template for overlapping asynchronous operations across parallel warps, and (3) at the grid-level, we provide support to help hide the block launch and tear-down, and memory costs. We show the value of TK by providing kernels that match or outperform prior kernels for a range of AI operations. We match CuBLAS and FlashAttention-3 on GEMM and attention inference performance and outperform the strongest baselines by 10-40% on attention backwards, 8times on state space models, and 14times on linear attention.

Large language models (LLMs) are increasingly integrated into many online services. However, a major challenge in deploying LLMs is their high cost, due primarily to the use of expensive GPU instances. To address this problem, we find that the significant heterogeneity of GPU types presents an opportunity to increase GPU cost efficiency and reduce deployment costs. The broad and growing market of GPUs creates a diverse option space with varying costs and hardware specifications. Within this space, we show that there is not a linear relationship between GPU cost and performance, and identify three key LLM service characteristics that significantly affect which GPU type is the most cost effective: model request size, request rate, and latency service-level objective (SLO). We then present M\'elange, a framework for navigating the diversity of GPUs and LLM service specifications to derive the most cost-efficient set of GPUs for a given LLM service. We frame the task of GPU selection as a cost-aware bin-packing problem, where GPUs are bins with a capacity and cost, and items are request slices defined by a request size and rate. Upon solution, M\'elange derives the minimal-cost GPU allocation that adheres to a configurable latency SLO. Our evaluations across both real-world and synthetic datasets demonstrate that M\'elange can reduce deployment costs by up to 77% as compared to utilizing only a single GPU type, highlighting the importance of making heterogeneity-aware GPU provisioning decisions for LLM serving. Our source code is publicly available at https://github.com/tyler-griggs/melange-release.

We present Kernel-Smith, a framework for high-performance GPU kernel and operator generation that combines a stable evaluation-driven evolutionary agent with an evolution-oriented post-training recipe. On the agent side, Kernel-Smith maintains a population of executable candidates and iteratively improves them using an archive of top-performing and diverse programs together with structured execution feedback on compilation, correctness, and speedup. To make this search reliable, we build backend-specific evaluation services for Triton on NVIDIA GPUs and Maca on MetaX GPUs. On the training side, we convert long-horizon evolution trajectories into step-centric supervision and reinforcement learning signals by retaining correctness-preserving, high-gain revisions, so that the model is optimized as a strong local improver inside the evolutionary loop rather than as a one-shot generator. Under a unified evolutionary protocol, Kernel-Smith-235B-RL achieves state-of-the-art overall performance on KernelBench with Nvidia Triton backend, attaining the best average speedup ratio and outperforming frontier proprietary models including Gemini-3.0-pro and Claude-4.6-opus. We further validate the framework on the MetaX MACA backend, where our Kernel-Smith-MACA-30B surpasses large-scale counterparts such as DeepSeek-V3.2-think and Qwen3-235B-2507-think, highlighting potential for seamless adaptation across heterogeneous platforms. Beyond benchmark results, the same workflow produces upstream contributions to production systems including SGLang and LMDeploy, demonstrating that LLM-driven kernel optimization can transfer from controlled evaluation to practical deployment.

Recent advances in transformer-based foundation models have made them the default choice for many tasks, but their rapidly growing size makes fitting a full model on a single GPU increasingly difficult and their computational cost prohibitive. Block low-rank (BLR) compression techniques address this challenge by learning compact representations of weight matrices. While traditional low-rank (LR) methods often incur sharp accuracy drops, BLR approaches such as Monarch and BLAST can better capture the underlying structure, thus preserving accuracy while reducing computations and memory footprints. In this work, we use roofline analysis to show that, although BLR methods achieve theoretical savings and practical speedups for single-token inference, multi-token inference often becomes memory-bound in practice, increasing latency despite compiler-level optimizations in PyTorch. To address this, we introduce custom Triton kernels with partial fusion and memory layout optimizations for both Monarch and BLAST. On memory-constrained NVIDIA GPUs such as Jetson Orin Nano and A40, our kernels deliver up to 3.76times speedups and 3times model size compression over PyTorch dense baselines using CUDA backend and compiler-level optimizations, while supporting various models including Llama-7/1B, GPT2-S, DiT-XL/2, and ViT-B. Our code is available at https://github.com/pabillam/mem-efficient-blr.

GPUs are the most popular platform for accelerating HPC workloads, such as artificial intelligence and science simulations. However, most microarchitectural research in academia relies on GPU core pipeline designs based on architectures that are more than 15 years old. This paper reverse engineers modern NVIDIA GPU cores, unveiling many key aspects of its design and explaining how GPUs leverage hardware-compiler techniques where the compiler guides hardware during execution. In particular, it reveals how the issue logic works including the policy of the issue scheduler, the structure of the register file and its associated cache, and multiple features of the memory pipeline. Moreover, it analyses how a simple instruction prefetcher based on a stream buffer fits well with modern NVIDIA GPUs and is likely to be used. Furthermore, we investigate the impact of the register file cache and the number of register file read ports on both simulation accuracy and performance. By modeling all these new discovered microarchitectural details, we achieve 18.24% lower mean absolute percentage error (MAPE) in execution cycles than previous state-of-the-art simulators, resulting in an average of 13.98% MAPE with respect to real hardware (NVIDIA RTX A6000). Also, we demonstrate that this new model stands for other NVIDIA architectures, such as Turing. Finally, we show that the software-based dependence management mechanism included in modern NVIDIA GPUs outperforms a hardware mechanism based on scoreboards in terms of performance and area.

Would experience designing faster GPU kernels also help close in on a long-standing open mathematical conjecture? Large Language Models (LLMs) integrated into evolutionary search have recently produced state-of-the-art solutions on optimization tasks, including open mathematical conjectures, GPU kernel design, scientific law discovery, and combinatorial puzzles. To achieve this, prior work applied search scaffolds to one target task at a time, so every new problem is approached from scratch and the experience accumulated during search is discarded once the model finishes its attempt. This leaves the capability of iteratively evolving a solution (e.g., knowing which part to mutate and how, deciding when to backtrack) entirely in the scaffold rather than in the model itself. Whether the model itself could acquire this capability and reuse it across different tasks has been largely unexamined. To address this, we introduce Evolution Fine-Tuning (EFT), a mid-training paradigm that teaches LLMs to evolve solutions across tasks by converting evolutionary search trajectories into supervision. We construct Finch Collection, a 156K-trajectory dataset spanning 10 domains and 371 optimization tasks, and fine-tune open-source LLMs from 2B to 9B parameters. Empirically, EFT confers cross-task generalization: across 22 held-out tasks, our models surpass their base counterparts by 10.22% on average. Furthermore, when paired with test-time RL, our model matches state-of-the-art performance on two circle-packing tasks and outperforms its base-model counterpart on the Erdős minimum-overlap problem. EFT thus serves as a "practice phase" for general-purpose discovery agents that do not solve new problems from scratch.

Recent studies have demonstrated the potential of Large Language Models (LLMs) in generating GPU Kernels. Current benchmarks focus on the translation of high-level languages into CUDA, overlooking the more general and challenging task of text-to-CUDA generation. Furthermore, given the hardware-specific and performance-critical features of GPU programming, accurately assessing the performance of LLM-generated GPU programs is nontrivial. In this work, we introduce CUDABench, a comprehensive benchmark designed to evaluate the text-to-CUDA capabilities of LLMs. First, we construct CUDABench-Set, which covers Breadth-Depth-Difficulty evaluation space in diverse application domains, including artificial intelligence, scientific computing, and data analytics, etc. Furthermore, we propose CUDABench-Score and Generative Verification Pipeline that assess (1) compilation correctness, (2) functional consistency through execution-based verification, and (3) a novel roofline-based metric, Performance-Score. Benchmarking state-of-the-art LLMs reveals insightful findings and challenges of text-to-CUDA, such as a notable mismatch between high compilation success rates and low functional correctness, a lack of domain-specific algorithmic knowledge, and suboptimal utilization of GPU hardware resources. Our benchmark is available at https://github.com/CUDA-Bench/CUDABench.

AscendC (Ascend C) operator optimization on Huawei Ascend neural processing units (NPUs) faces a two-fold knowledge bottleneck: unlike the CUDA ecosystem, there are few public reference implementations to learn from, and performance hinges on a coupled two-part artifact - a host-side tiling program that orchestrates data movement and a kernel program that schedules and pipelines instructions. We present AscendOptimizer, an episodic agent that bootstraps this missing expertise by turning execution into experience. On the host side, AscendOptimizer performs profiling-in-the-loop evolutionary search to discover valid and high-performing tiling and data-movement configurations directly from hardware feedback. On the kernel side, it mines transferable optimization motifs by rewinding optimized kernels - systematically de-optimizing them to synthesize instructive "bad-to-good" trajectories - and distills these motifs into a retrievable experience bank for guided rewriting. By alternating host tuning and kernel rewriting in a closed loop, AscendOptimizer steadily expands feasibility and pushes latency down. On a benchmark of 127 real AscendC operators, AscendOptimizer achieves a 1.19x geometric-mean speedup over the open-source baseline, with 49.61% of operators outperforming their references, outperforming strong agent and search baselines.

Physical AI systems, including robots, autonomous vehicles, embodied agents and edge copilots, often run a different inference workload from cloud LLM serving: single-stream, batch-1 autoregressive decode, where one robot, camera feed or user session waits on the next token. This workload is usually described as memory-bandwidth-bound. Each decode step streams model weights and the active KV cache, so latency should scale with peak HBM bandwidth. We show that this account is true but incomplete. We measure batch-1 decode for three 7 to 8B-class GQA transformers across four NVIDIA GPUs: H100 SXM5, A100-80GB SXM4, L40S and L4. We evaluate context lengths from 2048 to 16384, producing 44 valid cells under a controlled bf16 SDPA setup. The achieved fraction of peak HBM bandwidth falls as peak bandwidth rises. On the headline Qwen-2.5-7B ctx=2048 cell, an L4 reaches roughly 81 percent of its analytic memory floor, while an H100 reaches only 27 percent. Physical-AI decode is memory-dominated, but faster memory does not translate into proportional latency gains. We test the missing term with a CUDA Graphs A/B experiment. On H100 at ctx=2048, CUDA Graphs improves decode latency by 1.259x across N=10 fresh sessions, with a 95 percent bootstrap confidence interval of 1.253 to 1.267. On L4, the same intervention gives only 1.028x. This isolates a launch-side overhead that becomes visible on fast GPUs but remains mostly hidden on slower, bandwidth-bound GPUs. The deployment implication is that memory savings matter only when the runtime realises them. On L4, bf16 decode sits close to the memory floor, but common quantised paths do not recover the expected 4x weight-traffic reduction: bnb-nf4 reaches 59.36 ms/step and AutoAWQ+Marlin reaches 45.24 ms/step from a 62.32 ms bf16 baseline. GPTQ+ExLlamaV2, with Ada-tuned int4 kernels, reaches 17.36 ms/step.

Bessel functions are critical in scientific computing for applications such as machine learning, protein structure modeling, and robotics. However, currently, available routines lack precision or fail for certain input ranges, such as when the order v is large, and GPU-specific implementations are limited. We address the precision limitations of current numerical implementations while dramatically improving the runtime. We propose two novel algorithms for computing the logarithm of modified Bessel functions of the first and second kinds by computing intermediate values on a logarithmic scale. Our algorithms are robust and never have issues with underflows or overflows while having relative errors on the order of machine precision, even for inputs where existing libraries fail. In C++/CUDA, our algorithms have median and maximum speedups of 45x and 6150x for GPU and 17x and 3403x for CPU, respectively, over the ranges of inputs and third-party libraries tested. Compared to SciPy, the algorithms have median and maximum speedups of 77x and 300x for GPU and 35x and 98x for CPU, respectively, over the tested inputs. The ability to robustly compute a solution and the low relative errors allow us to fit von Mises-Fisher, vMF, distributions to high-dimensional neural network features. This is, e.g., relevant for uncertainty quantification in metric learning. We obtain image feature data by processing CIFAR10 training images with the convolutional layers of a pre-trained ResNet50. We successfully fit vMF distributions to 2048-, 8192-, and 32768-dimensional image feature data using our algorithms. Our approach provides fast and accurate results while existing implementations in SciPy and mpmath fail to fit successfully. Our approach is readily implementable on GPUs, and we provide a fast open-source implementation alongside this paper.

Graph Convolutional Networks (GCNs) are increasingly adopted in large-scale graph-based recommender systems. Training GCN requires the minibatch generator traversing graphs and sampling the sparsely located neighboring nodes to obtain their features. Since real-world graphs often exceed the capacity of GPU memory, current GCN training systems keep the feature table in host memory and rely on the CPU to collect sparse features before sending them to the GPUs. This approach, however, puts tremendous pressure on host memory bandwidth and the CPU. This is because the CPU needs to (1) read sparse features from memory, (2) write features into memory as a dense format, and (3) transfer the features from memory to the GPUs. In this work, we propose a novel GPU-oriented data communication approach for GCN training, where GPU threads directly access sparse features in host memory through zero-copy accesses without much CPU help. By removing the CPU gathering stage, our method significantly reduces the consumption of the host resources and data access latency. We further present two important techniques to achieve high host memory access efficiency by the GPU: (1) automatic data access address alignment to maximize PCIe packet efficiency, and (2) asynchronous zero-copy access and kernel execution to fully overlap data transfer with training. We incorporate our method into PyTorch and evaluate its effectiveness using several graphs with sizes up to 111 million nodes and 1.6 billion edges. In a multi-GPU training setup, our method is 65-92% faster than the conventional data transfer method, and can even match the performance of all-in-GPU-memory training for some graphs that fit in GPU memory.

The study of rigid protein-protein docking plays an essential role in a variety of tasks such as drug design and protein engineering. Recently, several learning-based methods have been proposed for the task, exhibiting much faster docking speed than those computational methods. In this paper, we propose a novel learning-based method called ElliDock, which predicts an elliptic paraboloid to represent the protein-protein docking interface. To be specific, our model estimates elliptic paraboloid interfaces for the two input proteins respectively, and obtains the roto-translation transformation for docking by making two interfaces coincide. By its design, ElliDock is independently equivariant with respect to arbitrary rotations/translations of the proteins, which is an indispensable property to ensure the generalization of the docking process. Experimental evaluations show that ElliDock achieves the fastest inference time among all compared methods and is strongly competitive with current state-of-the-art learning-based models such as DiffDock-PP and Multimer particularly for antibody-antigen docking.

Scaling Mixture-of-Experts (MoE) training introduces systems challenges absent in dense models. Because each token activates only a subset of experts, this sparsity allows total parameters to grow much faster than per-token computation, creating coupled constraints across memory, communication, and computation. Optimizing one dimension often shifts pressure to another, demanding co-design across the full system stack. We address these challenges for MoE training through integrated optimizations spanning memory (fine-grained recomputation, offloading, etc.), communication (optimized dispatchers, overlapping, etc.), and computation (Grouped GEMM, fusions, CUDA Graphs, etc.). The framework also provides Parallel Folding for flexible multi-dimensional parallelism, low-precision training support for FP8 and NVFP4, and efficient long-context training. On NVIDIA GB300 and GB200, it achieves 1,233/1,048 TFLOPS/GPU for DeepSeek-V3-685B and 974/919 TFLOPS/GPU for Qwen3-235B. As a performant, scalable, and production-ready open-source solution, it has been used across academia and industry for training MoE models ranging from billions to trillions of parameters on clusters scaling up to thousands of GPUs. This report explains how these techniques work, their trade-offs, and their interactions at the systems level, providing practical guidance for scaling MoE models with Megatron Core.

Sampling-based motion planners (SBMPs) are effective for planning with complex kinodynamic constraints in high-dimensional spaces, but they still struggle to achieve real-time performance, which is mainly due to their serial computation design. We present Kinodynamic Parallel Accelerated eXpansion (Kino-PAX), a novel highly parallel kinodynamic SBMP designed for parallel devices such as GPUs. Kino-PAX grows a tree of trajectory segments directly in parallel. Our key insight is how to decompose the iterative tree growth process into three massively parallel subroutines. Kino-PAX is designed to align with the parallel device execution hierarchies, through ensuring that threads are largely independent, share equal workloads, and take advantage of low-latency resources while minimizing high-latency data transfers and process synchronization. This design results in a very efficient GPU implementation. We prove that Kino-PAX is probabilistically complete and analyze its scalability with compute hardware improvements. Empirical evaluations demonstrate solutions in the order of 10 ms on a desktop GPU and in the order of 100 ms on an embedded GPU, representing up to 1000 times improvement compared to coarse-grained CPU parallelization of state-of-the-art sequential algorithms over a range of complex environments and systems.

We present a high-performance system for automatic differentiation (AD) of functions defined on triangle meshes that exploits the inherent sparsity and locality of mesh-based energy functions to achieve fast gradient and Hessian computation on the GPU. Our system is designed around per-element forward-mode differentiation, enabling all local computations to remain in GPU registers or shared memory. Unlike reverse-mode approaches that construct and traverse global computation graphs, our method performs differentiation on the fly, minimizing memory traffic and avoiding global synchronization. Our programming model allows users to define local energy terms while the system handles parallel evaluation, derivative computation, and sparse Hessian assembly. We benchmark our system on a range of applications--cloth simulation, surface parameterization, mesh smoothing, and spherical manifold optimization. We achieve a geometric mean speedup of 6.2x over optimized PyTorch implementations for second-order derivatives, and 2.76x speedup for Hessian-vector products. For first-order derivatives, our system is 6.38x, 2.89x, and 1.98x faster than Warp, JAX, and Dr.JIT, respectively, while remaining on par with hand-written derivatives.

Large matrix multiplication is a cornerstone of modern machine learning workloads, yet traditional approaches suffer from cubic computational complexity (e.g., O(n^3) for a matrix of size ntimes n). We present Low-Rank GEMM, a novel approach that leverages low-rank matrix approximations to achieve sub-quadratic complexity while maintaining hardware-accelerated performance through FP8 precision and intelligent kernel selection. On a NVIDIA RTX 4090, our implementation achieves up to 378 TFLOPS on matrices up to N=20480, providing 75\% memory savings and 7.8times speedup over PyTorch FP32 for large matrices. The system automatically adapts to hardware capabilities, selecting optimal decomposition methods (SVD, randomized SVD) and precision levels based on matrix characteristics and available accelerators. Comprehensive benchmarking on NVIDIA RTX 4090 demonstrates that Low-Rank GEMM becomes the fastest approach for matrices Ngeq10240, surpassing traditional cuBLAS implementations through memory bandwidth optimization rather than computational shortcuts.

Serving Large Language Models (LLMs) is critical for AI-powered applications but demands substantial computational resources, particularly in memory bandwidth and computational throughput. Low-precision computation has emerged as a key technique to improve efficiency while reducing resource consumption. Existing approaches for generating low-precision kernels are limited to weight bit widths that are powers of two and suffer from suboptimal performance due to high-level GPU programming abstractions. These abstractions restrict critical optimizations, such as fine-grained register management and optimized memory access patterns, which are essential for efficient low-precision computations. In this paper, we introduce a virtual machine (VM) designed for General-Purpose GPU (GPGPU) computing, enabling support for low-precision data types with arbitrary bit widths while maintaining GPU programmability. The proposed VM features a thread-block-level programming model, a hierarchical memory space, a novel algebraic layout system, and extensive support for diverse low-precision data types. VM programs are compiled into highly efficient GPU programs with automatic vectorization and instruction selection. Extensive experiments demonstrate that our VM efficiently supports a full spectrum of low-precision data types, and outperforms state-of-the-art low-precision kernels on their supported types. Compared to existing compilers like Triton and Ladder, as well as hand-optimized kernels such as QuantLLM and Marlin, our VM achieves performance improvements of 1.75x, 2.61x, 1.29x and 1.03x, respectively.

Recent CUDA exploitation work shows that GPU memory bugs can escalate into device-side control-flow corruption, as kernels later consume corrupted return continuations, function pointers, dispatch-table entries, or branch targets. For deployed CUDA binaries, the relevant security boundary is executed NVIDIA SASS, after PTX lowering, inlining, ABI decisions, register allocation, spills, predication, and SIMT execution; source- or PTX-level policies do not capture this boundary. We present WarpGuard, to our knowledge the first protected-site CFI system for CUDA device binaries operating on executed SASS. WarpGuard enforces at protected sites: recovered SASS instructions or sequences that consume control-flow state, provide sufficient binary evidence to derive policy, are checked before release, and fail closed on violation. It authenticates backward-edge continuation state for instrumented returns, validates recoverable forward targets per site, and reports fixed-edge, unsupported, profile-excluded, fallback, and no-surface outcomes outside the protected denominator. On 77 CUDA artifacts, WarpGuard classifies 51,621 SASS control-flow sites, including 1,343 returns and 154 supported forward target-set entries, and records 52.2 million dynamic checks. In representative backward- and forward-edge corruption attacks, native execution reaches attacker-selected behavior, detect-only mode records the expected violation, and enforcement fails closed before releasing the invalid protected transfer. Public-code evidence shows that the same SASS consumption patterns occur in real CUDA systems, including runtime dispatch tables, cuFFT callbacks, generated callable tables, and uploaded device-function pointers. WarpGuard delivers auditable protected-site CFI for CUDA SASS and separates dynamic-instrumentation enforcement from callback-free SASS timing and patch-cache feasibility.

LLM-agent services repeatedly execute small deterministic transitions between model and tool calls: route an outcome, update state, and emit the next effect. We ask when this control path exposes enough concurrent work for GPU execution, and what changes when a GPU-computed route decision remains on device. We formalize the ready-cohort boundary using fixed-partition share F, exact offline share P*, local upper bound U, and online achieved share A. Under zero service time, unlimited capacity, and equal relative launch deadlines, a specialized dynamic program computes P* exactly. In a stationary Poisson replay of one pinned 851-session public trace panel, the primary condition at 100,000 target active sessions, K=256, and a 50 ms launch deadline gives F=30.19%, P*=43.00%, and U=45.85%. Exact packing recovers 81.83% of the opportunity lost at fixed window boundaries. The outcome-derived route key is a conditioning proxy, not proof of executable identity. A separate mechanism study keeps a GPU-computed binary decision on device instead of returning four bytes to the host and redispatching. Across four named GPU placements, the device-resident path is faster in all 36 configurations; within-placement row-median ratios range from 1.19x to 2.39x. Across both admissible mechanisms, all 14,557,440 tested batched invocations match a separately implemented host oracle. A fixed nested device graph that removes no host decision is slower in all 60 configurations across five placements. Together, the studies establish two measurable gates for GPU agent control: deadline-feasible cohort supply and observation placement. A joined finite online runtime is required to measure A, CPU displacement, and service-level benefit.

Training 3D Gaussian Splatting (3DGS) at billion-primitive scale is fundamentally memory-bound: each Gaussian primitive carries a large attribute vector, and the aggregate parameter table quickly exceeds GPU capacity, limiting prior systems to tens of millions of Gaussians on commodity single-GPU hardware. We observe that 3DGS training is inherently sparse and trajectory-conditioned: each iteration activates only the Gaussians visible from the current camera batch, so GPU memory can serve as a working-set cache rather than a persistent parameter store. Building on this insight, we introduce TideGS, an out-of-core training framework that manages parameters across an SSD-CPU-GPU hierarchy via three synergistic techniques: block-virtualized geometry for SSD-aligned spatial locality, a hierarchical asynchronous pipeline to overlap I/O with computation, and trajectory-adaptive differential streaming that transfers only incremental working-set deltas between iterations. Experiments show that TideGS enables training with over one billion Gaussians on a single 24 GB GPU while achieving the best reconstruction quality among evaluated single-GPU baselines on large-scale scenes, scaling beyond prior out-of-core baselines (e.g., approximately 100M Gaussians) and standard in-memory training (e.g., approximately 11M Gaussians).

Sampling-based motion planning algorithms, like the Rapidly-Exploring Random Tree (RRT) and its widely used variant, RRT-Connect, provide efficient solutions for high-dimensional planning problems faced by real-world robots. However, these methods remain computationally intensive, particularly in complex environments that require many collision checks. To improve performance, recent efforts have explored parallelizing specific components of RRT such as collision checking, or running multiple planners independently. However, little has been done to develop an integrated parallelism approach, co-designed for large-scale parallelism. In this work we present pRRTC, a RRT-Connect based planner co-designed for GPU acceleration across the entire algorithm through parallel expansion and SIMT-optimized collision checking. We evaluate the effectiveness of pRRTC on the MotionBenchMaker dataset using robots with 7, 8, and 14 degrees of freedom (DoF). Compared to the state-of-the-art, pRRTC achieves as much as a 10x speedup on constrained reaching tasks with a 5.4x reduction in standard deviation. pRRTC also achieves a 1.4x reduction in average initial path cost. Finally, we deploy pRRTC on a 14-DoF dual Franka Panda arm setup and demonstrate real-time, collision-free motion planning with dynamic obstacles. We open-source our planner to support the wider community.

Physics simulation for contact-rich robotics is often bottlenecked by contact resolution: mainstream engines enforce non-penetration and Coulomb friction via complementarity constraints or constrained optimization, requiring per-step iterative solves whose cost grows superlinearly with contact density. We present ComFree-Sim, a GPU-parallelized analytical contact physics engine built on complementarity-free contact modeling. ComFree-Sim computes contact impulses in closed form via an impedance-style prediction--correction update in the dual cone of Coulomb friction. Contact computation decouples across contact pairs and becomes separable across cone facets, mapping naturally to GPU kernels and yielding near-linear runtime scaling with the number of contacts. We further extend the formulation to a unified 6D contact model capturing tangential, torsional, and rolling friction, and introduce a practical dual-cone impedance heuristic. ComFree-Sim is implemented in Warp and exposed through a MuJoCo-compatible interface as a drop-in backend alternative to MuJoCo Warp (MJWarp). Experiments benchmark penetration, friction behaviors, stability, and simulation runtime scaling against MJWarp, demonstrating near-linear scaling and 2--3 times higher throughput in dense contact scenes with comparable physical fidelity. We deploy ComFree-Sim in real-time MPC for in-hand dexterous manipulation on a real-world multi-fingered LEAP hand and in dynamics-aware motion retargeting, demonstrating that low-latency simulation yields higher closed-loop success rates and enables practical high-frequency control in contact-rich tasks.

The high memory and computation demand of large language models (LLMs) makes them challenging to be deployed on consumer devices due to limited GPU memory. Offloading can mitigate the memory constraint but often suffers from low GPU utilization, leading to low inference efficiency. In this work, we propose a novel framework, called pipelined offloading (PIPO), for efficient inference on consumer devices. PIPO designs a fine-grained offloading pipeline, complemented with optimized data transfer and computation, to achieve high concurrency and efficient scheduling for inference. Experimental results show that compared with state-of-the-art baseline, PIPO increases GPU utilization from below 40% to over 90% and achieves up to 3.1times higher throughput, running on a laptop equipped with a RTX3060 GPU of 6GB memory.

This document presents a vision for a novel AI infrastructure design that has been initially validated through inference simulations on state-of-the-art large language models. Advancements in deep learning and specialized hardware have driven the rapid growth of large language models (LLMs) and generative AI systems. However, traditional GPU-centric architectures face scalability challenges for inference workloads due to limitations in memory capacity, bandwidth, and interconnect scaling. To address these issues, the FengHuang Platform, a disaggregated AI infrastructure platform, is proposed to overcome memory and communication scaling limits for AI inference. FengHuang features a multi-tier shared-memory architecture combining high-speed local memory with centralized disaggregated remote memory, enhanced by active tensor paging and near-memory compute for tensor operations. Simulations demonstrate that FengHuang achieves up to 93% local memory capacity reduction, 50% GPU compute savings, and 16x to 70x faster inter-GPU communication compared to conventional GPU scaling. Across workloads such as GPT-3, Grok-1, and QWEN3-235B, FengHuang enables up to 50% GPU reductions while maintaining end-user performance, offering a scalable, flexible, and cost-effective solution for AI inference infrastructure. FengHuang provides an optimal balance as a rack-level AI infrastructure scale-up solution. Its open, heterogeneous design eliminates vendor lock-in and enhances supply chain flexibility, enabling significant infrastructure and power cost reductions.

Writing high-performance GPU kernels is among the most labor-intensive tasks in machine learning systems engineering. We present AutoKernel, an open-source framework that applies an autonomous agent loop to GPU kernel optimization for arbitrary PyTorch models. Given a model, AutoKernel profiles it to identify computational bottlenecks, ranks them by Amdahl's law impact, and iteratively refines Triton or CUDA C++ kernel implementations through hundreds of experiments without human intervention. A five-stage correctness harness covering smoke tests, shape sweeps, numerical stability, determinism verification, and edge-case coverage ensures every candidate kernel is validated before any speedup is recorded. The system comprises over 9,000 lines of Python, 18 starter kernel implementations across two backends, a six-tier optimization playbook, and integration with the KernelBench benchmark suite. AutoKernel covers nine kernel types spanning the dominant operations in modern transformer architectures. On an NVIDIA H100, our Triton kernels outperform both PyTorch eager and torch.compile (max-autotune) on the majority of tested configurations: 5.29x over eager on RMSNorm, 2.82x on softmax, and 2.21x on cross-entropy, while beating torch.compile by 2.83x, 3.44x, and 2.94x respectively. In community deployment, an AutoKernel-optimized kernel achieved first place on the vectorsum_v2 B200 leaderboard. The full system is available at https://github.com/RightNow-AI/autokernel.

Training and deployed inference often cross export, conversion, and platform-specific runtime boundaries. Meganeura asks whether one compact native compiler can span both phases on consumer GPUs. Its typed static graph, automatic differentiation, optimizer, checkpoint, memory planner, and runtime lower specialized programs through Vulkan and Metal. We compare five matched workloads with PyTorch on NVIDIA and AMD discrete GPUs, an AMD APU, Apple silicon, and an Intel iGPU. The protocol separates strict f32 from validated fast paths and gates forward and backward independently. Forty-eight of 50 device-workload-mode cells pass both gates; the other two share one unresolved backward-reference disagreement on a newly supported APU. In strict f32, Meganeura wins 12 of 20 GPU-referenced minimal-latency cells and has a median valid training gap of 1.8x. On the discrete AMD GPU, four of five inference workloads are within 1.10x of compiled ROCm PyTorch and three training workloads are faster. Under accelerated contracts, the worst training gap is 4.6x. Compilation takes 0.1-2.4 seconds versus 6-96 seconds for torch.compile on supported GPU paths; the stripped binary is 13 MiB. Dispatch profiles localize the largest gaps to convolution derivatives and attention backward. A physical Android XR case study transfers a Meganeura-trained decoder into an Adreno/OpenXR application sharing the graphics queue. The results show that general consumer graphics APIs can support a compact shared train-to-deploy stack at useful, sometimes vendor-competitive performance. The measured gaps point to kernel coverage, scheduling, and arithmetic policy rather than an identified API limitation.

We present Nautilus, a novel tensor compiler that moves toward fully automated math-to-kernel optimization. Nautilus compiles a high-level algebraic specification of tensor operators into efficient tiled GPU kernels. Nautilus's successive lowering design allows high-level optimizations, expression rewrites, and tile optimizations to be jointly applied in a single end-to-end system. Nautilus presents a novel auto-scheduler that discovers sequences of high-level optimizations, while preserving the regular program structure needed by tile optimizers. Nautilus's auto-scheduler captures complex interactions and trade-offs in the high-level optimizations, including aggressive global transformations like advanced reduction fusion. Nautilus is the first end-to-end tensor compiler capable of starting from a math-like description of attention and automatically discovering FlashAttention-3-like kernels, offloading the entire burden of optimization from the programmer to the compiler. Across five transformer-based models and 150 evaluation configurations on NVIDIA GH200 and RTX 5090 GPUs, Nautilus achieves up to 23% higher throughput than state-of-the-art compilers on GH200 and up to 42% on RTX 5090, while matching or exceeding manually written cuDNN kernels on many long-sequence configurations.

Deploying large language models (LLMs) for online inference is often constrained by limited GPU memory, particularly due to the growing KV cache during auto-regressive decoding. Hybrid GPU-CPU execution has emerged as a promising solution by offloading KV cache management and parts of attention computation to the CPU. However, a key bottleneck remains: existing schedulers fail to effectively overlap CPU-offloaded tasks with GPU execution during the latency-critical, bandwidth-bound decode phase. This particularly penalizes real-time, decode-heavy applications (e.g., chat, Chain-of-Thought reasoning) which are currently underserved by existing systems, especially under memory pressure typical of edge or low-cost deployments. We present APEX, a novel, profiling-informed scheduling strategy that maximizes CPU-GPU parallelism during hybrid LLM inference. Unlike systems relying on static rules or purely heuristic approaches, APEX dynamically dispatches compute across heterogeneous resources by predicting execution times of CPU and GPU subtasks to maximize overlap while avoiding scheduling overheads. We evaluate APEX on diverse workloads and GPU architectures (NVIDIA T4, A10), using LLaMa-2-7B and LLaMa-3.1-8B models. Compared to GPU-only schedulers like VLLM, APEX improves throughput by 84% - 96% on T4 and 11% - 89% on A10 GPUs, while preserving latency. Against the best existing hybrid schedulers, it delivers up to 49% (T4) and 37% (A10) higher throughput in long-output settings. APEX significantly advances hybrid LLM inference efficiency on such memory-constrained hardware and provides a blueprint for scheduling in heterogeneous AI systems, filling a critical gap for efficient real-time LLM applications.

FlashAttention series has been widely applied in the inference of large language models (LLMs). However, FlashAttention series only supports the high-level GPU architectures, e.g., Ampere and Hopper. At present, FlashAttention series is not easily transferrable to NPUs and low-resource GPUs. Moreover, FlashAttention series is inefficient for multi- NPUs or GPUs inference scenarios. In this work, we propose FastAttention which pioneers the adaptation of FlashAttention series for NPUs and low-resource GPUs to boost LLM inference efficiency. Specifically, we take Ascend NPUs and Volta-based GPUs as representatives for designing our FastAttention. We migrate FlashAttention series to Ascend NPUs by proposing a novel two-level tiling strategy for runtime speedup, tiling-mask strategy for memory saving and the tiling-AllReduce strategy for reducing communication overhead, respectively. Besides, we adapt FlashAttention for Volta-based GPUs by redesigning the operands layout in shared memory and introducing a simple yet effective CPU-GPU cooperative strategy for efficient memory utilization. On Ascend NPUs, our FastAttention can achieve a 10.7times speedup compared to the standard attention implementation. Llama-7B within FastAttention reaches up to 5.16times higher throughput than within the standard attention. On Volta architecture GPUs, FastAttention yields 1.43times speedup compared to its equivalents in xformers. Pangu-38B within FastAttention brings 1.46times end-to-end speedup using FasterTransformer. Coupled with the propose CPU-GPU cooperative strategy, FastAttention supports a maximal input length of 256K on 8 V100 GPUs. All the codes will be made available soon.

Determining the binding pose of a ligand to a protein, known as molecular docking, is a fundamental task in drug discovery. Generative approaches promise faster, improved, and more diverse pose sampling than physics-based methods, but are often hindered by chemically implausible outputs, poor generalisability, and high computational cost. To address these challenges, we introduce a novel fragmentation scheme, leveraging inductive biases from structural chemistry, to decompose ligands into rigid-body fragments. Building on this decomposition, we present SigmaDock, an SE(3) Riemannian diffusion model that generates poses by learning to reassemble these rigid bodies within the binding pocket. By operating at the level of fragments in SE(3), SigmaDock exploits well-established geometric priors while avoiding overly complex diffusion processes and unstable training dynamics. Experimentally, we show SigmaDock achieves state-of-the-art performance, reaching Top-1 success rates (RMSD<2 & PB-valid) above 79.9% on the PoseBusters set, compared to 12.7-30.8% reported by recent deep learning approaches, whilst demonstrating consistent generalisation to unseen proteins. SigmaDock is the first deep learning approach to surpass classical physics-based docking under the PB train-test split, marking a significant leap forward in the reliability and feasibility of deep learning for molecular modelling.

The transformer extends its success from the language to the vision domain. Because of the stacked self-attention and cross-attention blocks, the acceleration deployment of vision transformer on GPU hardware is challenging and also rarely studied. This paper thoroughly designs a compression scheme to maximally utilize the GPU-friendly 2:4 fine-grained structured sparsity and quantization. Specially, an original large model with dense weight parameters is first pruned into a sparse one by 2:4 structured pruning, which considers the GPU's acceleration of 2:4 structured sparse pattern with FP16 data type, then the floating-point sparse model is further quantized into a fixed-point one by sparse-distillation-aware quantization aware training, which considers GPU can provide an extra speedup of 2:4 sparse calculation with integer tensors. A mixed-strategy knowledge distillation is used during the pruning and quantization process. The proposed compression scheme is flexible to support supervised and unsupervised learning styles. Experiment results show GPUSQ-ViT scheme achieves state-of-the-art compression by reducing vision transformer models 6.4-12.7 times on model size and 30.3-62 times on FLOPs with negligible accuracy degradation on ImageNet classification, COCO detection and ADE20K segmentation benchmarking tasks. Moreover, GPUSQ-ViT can boost actual deployment performance by 1.39-1.79 times and 3.22-3.43 times of latency and throughput on A100 GPU, and 1.57-1.69 times and 2.11-2.51 times improvement of latency and throughput on AGX Orin.

Developing efficient CUDA kernels is increasingly critical for AI applications such as large-scale LLM training. However, manual kernel design is both costly and time-consuming, motivating automatic approaches that leverage LLMs for code generation. Existing methods for automatic kernel generation, however, often produce low-efficiency kernels, incur high computational overhead, and fail to generalize across settings. In this work, we propose CudaForge, a training-free multi-agent workflow for CUDA kernel generation and optimization. Our workflow is inspired by the iterative workflow of human experts, which contains steps such as developing initial kernels, testing correctness, analyzing hardware feedback, and iterative improvement. More specifically, CudaForge employs two LLM agents: a Coder and a Judge, that iteratively generate, correct, and optimize CUDA kernels, while integrating hardware feedback such as Nsight Compute (NCU) metrics. In extensive evaluations, we show that CudaForge, by leveraging base models like OpenAI-o3, achieves 97.6\% correctness of generated kernels and an average 1.68times speedup over PyTorch baselines, substantially surpassing state-of-the-art models including OpenAI-o3 and Kevin on KernelBench.Beyond accuracy and speed, CudaForge demonstrates strong generalization across GPUs (A100, RTX 6000, 4090, 3090) and base models (OpenAI-o3, GPT-5, gpt-oss-120B, Claude-Sonnet-4, QwQ-32B), while maintaining high efficiency. In particular, generating an optimized kernel takes about 26.5 minutes on one RTX6000 and incurs about \ 0.3 API cost, which is significantly cheaper than existing agentic work that costs 6 H100 hours and 5 API cost per kernel. Our results highlight that multi-agent, training-free workflows can enable cost-effective, generalizable, and high-performance CUDA kernel optimization. Code available at https://github.com/OptimAI-Lab/CudaForge

Large Language Model (LLM) inference workloads are a rapidly growing contributor to data center energy consumption. Optimizing these deployments requires matching specific LLMs to the most efficient GPUs, but operators currently lack the tools to do so without exhaustively profiling each combination. While some predictive models exist, they still require profiling data and struggle to generalize to hardware unseen during training. To address this, we introduce WattGPU, featuring two predictive models for mean GPU power draw and Inter-Token Latency (ITL). Our approach leverages only publicly available LLM metadata and GPU specifications, eliminating the need for hardware access or profiling while enabling generalization to unseen NVIDIA server-grade GPUs and LLMs. We evaluate our models using rigorous leave-one-GPU-out and leave-one-LLM-out cross-validation on a dataset of 42 open-source LLMs (0.1B--27B parameters) and 8 GPUs under both offline and server scenarios. The mean power draw model achieves a median absolute percentage error of leq3.4% for offline and leq13.5% for server scenarios on unseen GPUs, while the latency model achieves leq8.5% in server mode, both maintaining strong GPU ranking correlations for server scenarios (Kendall τgeq0.76). Compared to standard physically grounded baselines -- Load-Scaled Thermal Design Power (TDP) for power draw and roofline for latency -- our models reduce median absolute percentage error by approximately 4times on unseen LLM-GPU combinations for server scenarios or approximately 2times for completely unseen GPUs. WattGPU's data and code are publicly available at https://github.com/maufadel/wattgpu.

Existing GPU kernel generation benchmarks draw problems from synthetic or curated sources that diverge from deployed workloads. We present Atrex-Bench, a benchmark whose 30 operators and 440 shapes are sampled directly from full-cluster production inference traces of compute-limited, memory-rich GPUs. Each problem carries an importance weight derived from its share of observed GPU time, weighted by application card-hours and computed separately for the serving phases in which it runs, together with a per-problem roofline ceiling, so the aggregate score emphasizes the kernels that consume the most serving time. Evaluating six frontier coding agents on Atrex-Bench shows that even the best vanilla model reaches only {sim}10% of the hardware roofline on production operators; and correctness alone overstates capability, since much of the apparent pass rate comes from PyTorch fallbacks rather than kernels the model wrote. To close this gap, we co-release Atrex-Kernel-Agent (AKA), a profile-driven kernel-optimization agent that combines iterative measure-revise search, optimization dropout for escaping stalled search contexts, and a layered GPU-optimization knowledge base (298 reference-kernel files and 244 optimization-knowledge documents, plus external upstream reference projects for API/ISA lookup). In a controlled case study, the agent converts zero-FlyDSL fallbacks into real kernels that match or exceed hand-tuned production baselines.

Scaling up Large Language Model(LLM) training involves fitting a tremendous amount of training parameters across a limited number of workers. However, methods like ZeRO-3 that drastically reduce GPU memory pressure often incur heavy communication to ensure global synchronization and consistency. Established efforts such as ZeRO++ use secondary partitions to avoid inter-node communications, given that intra-node GPU-GPU transfer generally has more bandwidth and lower latency than inter-node connections. However, as more capable infrastructure like Frontier, equipped with AMD GPUs, emerged with impressive computing capability, there is a need for investigations on the hardware topology and to develop targeted strategies to improve training efficiency. In this work, we propose a collection of communication and optimization strategies for ZeRO++ to reduce communication costs and improve memory utilization. In this paper, we propose a 3-level hierarchical partitioning specifically for the current Top-1 supercomputing cluster, Frontier, which aims at leveraging various bandwidths across layers of communications (GCD-GCD, GPU-GPU, and inter-node) to reduce communication overhead. For a 20B GPT model, we observe a 1.71x increase in TFLOPS per GPU when compared with ZeRO++ up to 384 GCDs and a scaling efficiency of 0.94 for up to 384 GCDs. To the best of our knowledge, our work is also the first effort to efficiently optimize LLM workloads on Frontier AMD GPUs.

Structure-from-Motion (SfM), a method that recovers camera poses and scene geometry from uncalibrated images, is a central component in robotic reconstruction and simulation. Despite the state-of-the-art performance of traditional SfM methods such as COLMAP and its follow-up work, GLOMAP, naive CPU-specialized implementations of bundle adjustment (BA) or global positioning (GP) introduce significant computational overhead when handling large-scale scenarios, leading to a trade-off between accuracy and speed in SfM. Moreover, the blessing of efficient C++-based implementations in COLMAP and GLOMAP comes with the curse of limited flexibility, as they lack support for various external optimization options. On the other hand, while deep learning based SfM pipelines like VGGSfM and VGGT enable feed-forward 3D reconstruction, they are unable to scale to thousands of input views at once as GPU memory consumption increases sharply as the number of input views grows. In this paper, we unleash the full potential of GPU parallel computation to accelerate each critical stage of the standard SfM pipeline. Building upon recent advances in sparse-aware bundle adjustment optimization, our design extends these techniques to accelerate both BA and GP within a unified global SfM framework. Through extensive experiments on datasets of varying scales (e.g. 5000 images where VGGSfM and VGGT run out of memory), our method demonstrates up to about 40 times speedup over COLMAP while achieving consistently comparable or even improved reconstruction accuracy. Our project page can be found at https://cre185.github.io/InstantSfM/.

GPU kernel agents and GPU programming languages have advanced separately, leaving expert kernels difficult to reproduce. Agents usually treat the compiler as a fixed black box and receive only errors, correctness outcomes, and timing, while existing DSLs either hide critical scheduling decisions or expose them through difficult layout abstractions. We present CAKE, a compiler-agent co-design in which agents author CAKE IR, a typed, hardware-explicit schedule representation. CAKE exposes warp roles, memory movement, synchronization, and pipelines while supporting verification, cost modeling, and localized diagnostics. The harness itself evolves: recurring failures become verifier rules, IR primitives, model calibrations, and reusable optimization tactics. In matched implementation-hidden Flash-KMeans clean starts on B200, the best CAKE IR candidate at an 80-million-token budget runs at 1.144x the tuned FlashML baseline, compared with 0.928x for direct CUDA/PTX. Beyond this benchmark, agent-generated Kimi Delta Attention achieves a 2.05x geometric-mean speedup over official FlashKDA and passes end-to-end serving validation. Dispatcher-backed KNN and KMeans improve performance by 1.42x to 2.12x across more than 400 shapes, and four kernel changes are available as upstream PRs. CAKE targets NVIDIA GPUs from Ampere through Blackwell and separates single-shape evolution from library generalization and dispatch.

Multi-agent learning algorithms have been successful at generating superhuman planning in a wide variety of games but have had little impact on the design of deployed multi-agent planners. A key bottleneck in applying these techniques to multi-agent planning is that they require billions of steps of experience. To enable the study of multi-agent planning at this scale, we present GPUDrive, a GPU-accelerated, multi-agent simulator built on top of the Madrona Game Engine that can generate over a million steps of experience per second. Observation, reward, and dynamics functions are written directly in C++, allowing users to define complex, heterogeneous agent behaviors that are lowered to high-performance CUDA. We show that using GPUDrive we are able to effectively train reinforcement learning agents over many scenes in the Waymo Motion dataset, yielding highly effective goal-reaching agents in minutes for individual scenes and generally capable agents in a few hours. We ship these trained agents as part of the code base at https://github.com/Emerge-Lab/gpudrive.

Planning long-horizon robot manipulation requires making discrete decisions about which objects to interact with and continuous decisions about how to interact with them. A robot planner must select grasps, placements, and motions that are feasible and safe. This class of problems falls under Task and Motion Planning (TAMP) and poses significant computational challenges in terms of algorithm runtime and solution quality, particularly when the solution space is highly constrained. To address these challenges, we propose a new bilevel TAMP algorithm that leverages GPU parallelism to efficiently explore thousands of candidate continuous solutions simultaneously. Our approach uses GPU parallelism to sample an initial batch of solution seeds for a plan skeleton and to apply differentiable optimization on this batch to satisfy plan constraints and minimize solution cost with respect to soft objectives. We demonstrate that our algorithm can effectively solve highly constrained problems with non-convex constraints in just seconds, substantially outperforming serial TAMP approaches, and validate our approach on multiple real-world robots. Project website and code: https://cutamp.github.io

The rapid growth of large language models (LLMs) has outpaced the evolution of single-GPU hardware, making model scale increasingly constrained by memory capacity rather than computation. While modern training systems extend GPU memory through distributed parallelism and offloading across CPU and storage tiers, they fundamentally retain a GPU-centric execution paradigm in which GPUs host persistent model replicas and full autograd graphs. As a result, scaling large models remains tightly coupled to multi-GPU clusters, complex distributed runtimes, and unpredictable host memory consumption, creating substantial barriers for node-scale post-training workloads such as instruction tuning, alignment, and domain adaptation. We present Horizon-LM, a memory-centric training system that redefines the roles of CPU and GPU for large-model optimization. Horizon-LM treats host memory as the authoritative parameter store and uses GPUs solely as transient compute engines through a CPU-master, GPU-template execution model. By eliminating persistent GPU-resident modules and autograd graphs, employing explicit recomputation with manual gradient propagation, and introducing a pipelined double-buffered execution engine, Horizon-LM decouples model scale from GPU count and bounds memory usage to the theoretical parameter footprint. On a single H200 GPU with 1.5\,TB host RAM, Horizon-LM reliably trains models up to 120B parameters. On a standard single A100 machine, Horizon-LM achieves up to 12.2times higher training throughput than DeepSpeed ZeRO-3 with CPU offloading while preserving numerical correctness. Across platforms and scales, Horizon-LM sustains high device utilization and predictable memory growth, demonstrating that host memory, not GPU memory, defines the true feasibility boundary for node-scale large-model training.

The singular value decomposition (SVD) is a powerful tool in modern numerical linear algebra, which underpins computational methods such as principal component analysis (PCA), low-rank approximations, and randomized algorithms. Many practical scenarios require solving numerous small SVD problems, a regime generally referred to as "batch SVD". Existing programming models can handle this efficiently on parallel CPU architectures, but high-performance solutions for GPUs remain immature. A GPU-oriented batch SVD solver is introduced. This solver exploits the one-sided Jacobi algorithm to exploit fine-grained parallelism, and a number of algorithmic and design optimizations achieve unmatched performance. Starting from a baseline solver, a sequence of optimizations is applied to obtain incremental performance gains. Numerical experiments show that the new solver is robust across problems with different numerical properties, matrix shapes, and arithmetic precisions. Performance benchmarks on both NVIDIA and AMD systems show significant performance speedups over vendor solutions as well as existing open-source solvers.

Dense feature matching aims to estimate all correspondences between two images of a 3D scene and has recently been established as the gold-standard due to its high accuracy and robustness. However, existing dense matchers still fail or perform poorly for many hard real-world scenarios, and high-precision models are often slow, limiting their applicability. In this paper, we attack these weaknesses on a wide front through a series of systematic improvements that together yield a significantly better model. In particular, we construct a novel matching architecture and loss, which, combined with a curated diverse training distribution, enables our model to solve many complex matching tasks. We further make training faster through a decoupled two-stage matching-then-refinement pipeline, and at the same time, significantly reduce refinement memory usage through a custom CUDA kernel. Finally, we leverage the recent DINOv3 foundation model along with multiple other insights to make the model more robust and unbiased. In our extensive set of experiments we show that the resulting novel matcher sets a new state-of-the-art, being significantly more accurate than its predecessors. Code is available at https://github.com/Parskatt/romav2

The computational sparsity of Mixture-of-Experts (MoE) models enables sub-linear growth in compute cost as model size increases, thus offering a scalable path to training massive neural networks. However, existing implementations suffer from low GPU utilization, significant latency overhead, and a fundamental inability to leverage task locality, primarily due to CPU-managed scheduling, host-initiated communication, and frequent kernel launches. To overcome these limitations, we develop FlashMoE, a fully GPU-resident MoE operator that fuses expert computation and inter-GPU communication into a single persistent GPU kernel. FlashMoE enables fine-grained pipelining of dispatch, compute, and combine phases, eliminating launch overheads and reducing idle gaps. Unlike existing work, FlashMoE eliminates bulk-synchronous collectives for one-sided, device-initiated, inter-GPU (R)DMA transfers, thereby unlocking payload efficiency by eliminating bloated or redundant network payloads in sparsely activated layers. When evaluated on an 8-H100 GPU node with MoE models comprising up to 128 experts and 16K token sequences, FlashMoE achieves up to 9x higher GPU utilization, 6x lower latency, 5.7x higher throughput, and 4x better overlap efficiency compared to state-of-the-art baselines, despite using FP32, whereas the baselines use FP16. FlashMoE shows that principled GPU kernel-hardware co-design is key to unlocking the performance ceiling of large-scale distributed ML. We provide code at https://github.com/osayamenja/FlashMoE.

Autonomous-driving simulators typically trade physical fidelity for scalable parallelism. Physics-based platforms such as CARLA and MetaDrive provide articulated vehicle dynamics and contact, but their non-vectorized interfaces make batched training difficult. GPU-batched systems such as Waymax and GPUDrive scale to hundreds of scenarios by replacing rigid-body physics with simplified kinematic models, omitting tire--road interaction, suspension, contact dynamics, and road-condition-dependent friction. We introduce SceneFactory, a GPU-vectorized platform for procedural scene construction, physics-based multi-agent simulation, and RL in autonomous-driving environments. Built on NVIDIA Isaac Sim + Isaac Lab, SceneFactory represents worlds and agents as batched tensors: control, observations, rewards, resets, and policy inference run as GPU tensor operations over the Isaac Lab tensor API. SceneFactory converts Waymo Open Motion Dataset road topologies into simulation-ready USD worlds, runs many worlds concurrently on one GPU, populates each with multiple articulated PhysX vehicles, and maps precipitation and road-surface type to PhysX material friction coefficients. With GPU vectorization, SceneFactory achieves up to 127times higher throughput than a non-vectorized PhysX baseline on the same GPU and physics solver, reaching 19,250 controlled-agent simulation steps per second at 256 worlds times 16 agents. Cross-simulator transfer reveals an asymmetric dynamics gap: physics-grounded RL policies transfer to a simplified kinematic bicycle model with 99.5% success, whereas reverse transfer drops to 47.3%. Under wet-road friction, friction-aware policies reduce mean peak DRAC from 58.7 to 27.8,m/s^2 without sacrificing goal reach. SceneFactory shows that scalable autonomous-driving training need not discard articulated rigid-body dynamics or physically grounded road-condition variation.

Reinforcement learning has demonstrated great potential for performing financial tasks. However, it faces two major challenges: policy instability and sampling bottlenecks. In this paper, we revisit ensemble methods with massively parallel simulations on graphics processing units (GPUs), significantly enhancing the computational efficiency and robustness of trained models in volatile financial markets. Our approach leverages the parallel processing capability of GPUs to significantly improve the sampling speed for training ensemble models. The ensemble models combine the strengths of component agents to improve the robustness of financial decision-making strategies. We conduct experiments in both stock and cryptocurrency trading tasks to evaluate the effectiveness of our approach. Massively parallel simulation on a single GPU improves the sampling speed by up to 1,746times using 2,048 parallel environments compared to a single environment. The ensemble models have high cumulative returns and outperform some individual agents, reducing maximum drawdown by up to 4.17% and improving the Sharpe ratio by up to 0.21. This paper describes trading tasks at ACM ICAIF FinRL Contests in 2023 and 2024.

Understanding cellular machinery requires atomic-scale reconstruction of large biomolecular assemblies. However, predicting the structures of these systems has been constrained by hardware memory requirements of models like AlphaFold 3, imposing a practical ceiling of a few thousand residues that can be processed on a single GPU. Here we present NVIDIA BioNeMo Fold-CP, a context parallelism framework that overcomes this barrier by distributing the inference and training pipelines of co-folding models across multiple GPUs. We use the Boltz models as open source reference architectures and implement custom multidimensional primitives that efficiently parallelize both the dense triangular updates and the irregular, data-dependent pattern of window-batched local attention. Our approach achieves efficient memory scaling; for an N-token input distributed across P GPUs, per-device memory scales as O(N^2/P), enabling the structure prediction of assemblies exceeding 30,000 residues on 64 NVIDIA B300 GPUs. We demonstrate the scientific utility of this approach through successful developer use cases: Fold-CP enabled the scoring of over 90% of Comprehensive Resource of Mammalian protein complexes (CORUM) database, as well as folding of disease-relevant PI4KA lipid kinase complex bound to an intrinsically disordered region without cropping. By providing a scalable pathway for modeling massive systems with full global context, Fold-CP represents a significant step toward the realization of a virtual cell.

Mixture of Experts (MoE) models have enabled the scaling of Large Language Models (LLMs) and Vision Language Models (VLMs) by achieving massive parameter counts while maintaining computational efficiency. However, MoEs introduce several inference-time challenges, including load imbalance across experts and the additional routing computational overhead. To address these challenges and fully harness the benefits of MoE, a systematic evaluation of hardware acceleration techniques is essential. We present MoE-Inference-Bench, a comprehensive study to evaluate MoE performance across diverse scenarios. We analyze the impact of batch size, sequence length, and critical MoE hyperparameters such as FFN dimensions and number of experts on throughput. We evaluate several optimization techniques on Nvidia H100 GPUs, including pruning, Fused MoE operations, speculative decoding, quantization, and various parallelization strategies. Our evaluation includes MoEs from the Mixtral, DeepSeek, OLMoE and Qwen families. The results reveal performance differences across configurations and provide insights for the efficient deployment of MoEs.

Optimizing CUDA code across multiple generations of GPU architectures is challenging, as achieving peak performance requires an extensive exploration of an increasingly complex, hardware-specific optimization space. Traditional compilers are constrained by fixed heuristics, whereas finetuning Large Language Models (LLMs) can be expensive. However, agentic workflows for CUDA code optimization have limited ability to aggregate knowledge from prior exploration, leading to biased sampling and suboptimal solutions. We propose KernelBlaster, a Memory-Augmented In-context Reinforcement Learning (MAIC-RL) framework designed to improve CUDA optimization search capabilities of LLM-based GPU coding agents. KernelBlaster enables agents to learn from experience and make systematically informed decisions on future tasks by accumulating knowledge into a retrievable Persistent CUDA Knowledge Base. We propose a novel profile-guided, textual-gradient-based agentic flow for CUDA generation and optimization to achieve high performance across generations of GPU architectures. KernelBlaster guides LLM agents to systematically explore high-potential optimization strategies beyond naive rewrites. Compared to the PyTorch baseline, our method achieves geometric mean speedups of 1.43x, 2.50x, and 1.50x on KernelBench Levels 1, 2, and 3, respectively. We release KernelBlaster as an open-source agentic framework, accompanied by a test harness, verification components, and a reproducible evaluation pipeline.

Efficient and accurate camera pose estimation forms the foundational requirement for dense reconstruction in autonomous navigation, robotic perception, and virtual simulation systems. This paper addresses the challenge via cuSfM, a CUDA-accelerated offline Structure-from-Motion system that leverages GPU parallelization to efficiently employ computationally intensive yet highly accurate feature extractors, generating comprehensive and non-redundant data associations for precise camera pose estimation and globally consistent mapping. The system supports pose optimization, mapping, prior-map localization, and extrinsic refinement. It is designed for offline processing, where computational resources can be fully utilized to maximize accuracy. Experimental results demonstrate that cuSfM achieves significantly improved accuracy and processing speed compared to the widely used COLMAP method across various testing scenarios, while maintaining the high precision and global consistency essential for offline SfM applications. The system is released as an open-source Python wrapper implementation, PyCuSfM, available at https://github.com/nvidia-isaac/pyCuSFM, to facilitate research and applications in computer vision and robotics.

Large language model (LLM)-based inference workloads increasingly dominate data center costs and resource utilization. Therefore, understanding the inference workload characteristics on evolving CPU-GPU coupled architectures is crucial for optimization. This paper presents an in-depth analysis of LLM inference behavior on loosely-coupled (PCIe A100/H100) and closely-coupled (GH200) systems. We analyze performance dynamics using fine-grained operator-to-kernel trace analysis, facilitated by our novel profiler SKIP and metrics like Total Kernel Launch and Queuing Time (TKLQT). Results show that closely-coupled (CC) GH200 significantly outperforms loosely-coupled (LC) systems at large batch sizes, achieving 1.9x-2.7x faster prefill latency for Llama 3.2-1B. However, our analysis also reveals that GH200 remains CPU-bound up to 4x larger batch sizes than LC systems. In this extended CPU-bound region, we identify the performance characteristics of the Grace CPU as a key factor contributing to higher inference latency at low batch sizes on GH200. We demonstrate that TKLQT accurately identifies this CPU/GPU-bound transition point. Based on this analysis, we further show that kernel fusion offers significant potential to mitigate GH200's low-batch latency bottleneck by reducing kernel launch overhead. This detailed kernel-level characterization provides critical insights for optimizing diverse CPU-GPU coupling strategies. This work is an initial effort, and we plan to explore other major AI/DL workloads that demand different degrees of CPU-GPU heterogeneous architectures.

Large language model (LLM) decoding is latency-sensitive and often bottlenecked by fragmented operator execution and repeated off-chip materialization of intermediate tensors. Prior work expands fusion scope by leveraging thread-block clusters and on-chip inter-block collectives to fuse attention-side operators such as QKV projection, attention, and output projection. We develop ClusterFusion++, a CUDA-level extension that broadens fusion to the full Transformer decoder block for GPT-NeoX/Pythia models: LayerNorm -> QKV -> RoPE -> decode attention -> output projection -> Post-LN -> MLP -> residual. We additionally engineer a CUDA-Graph-compatible execution mode with persistent Tensor Memory Accelerator (TMA) descriptors to reduce per-step overhead. On an NVIDIA RTX 5090-class GPU, ClusterFusion++ improves throughput by 1.34x for Pythia-2.8B and yields similar gains for Pythia-6.9B, while maintaining high output fidelity (near-token-identical generation, with minor non-determinism from FP16 atomics).

GPU kernel optimization is increasingly critical for efficient deep learning systems, but writing high-performance kernels still requires substantial low-level expertise. Recent AI coding agents can iteratively read code, invoke compilers and profilers, and refine implementations, yet existing kernel benchmarks evaluate single LLM calls rather than full agent workflows, and none include both kernel-to-kernel optimization and unseen-configuration generalization testing. We present AgentKernelArena, an open-source benchmark for measuring AI coding agents on GPU kernel optimization. The benchmark contains 196 tasks spanning HIP-to-HIP optimization, Triton-to-Triton optimization, and PyTorch-to-HIP translation, and evaluates complete agent workflows in isolated workspaces using gated compilation, correctness, and performance checks, centralized scoring and an unseen-configuration generalization protocol that tests whether optimizations transfer to input configurations the agent never observed. Across production agents including Cursor Agent, Claude Code, and Codex Agent, we find near-perfect compilation and high correctness rates on most task categories, with the strongest configurations achieving mean speedups of up to 6.89x on PyTorch-to-HIP, 6.69x on HIP-to-HIP, and 2.13x on Triton-to-Triton tasks. Our unseen-configuration evaluation shows that HIP-to-HIP and Triton-to-Triton optimizations largely transfer to unseen input shapes, while PyTorch-to-HIP exhibits substantial correctness drops, indicating that agents generating kernels from scratch frequently hardcode shape-specific assumptions. AgentKernelArena is designed as a modular, extensible framework for rigorous evaluation of agentic GPU kernel optimization across agents, tasks, and hardware targets.

The rapid advancement of large language models (LLMs) has been paralleled by unprecedented increases in computational demands, with training costs for state-of-the-art models doubling every few months. Training models directly in low-precision arithmetic offers a solution, by improving both computational throughput and energy efficiency. Specifically, NVIDIA's recent Blackwell architecture facilitates extremely low-precision operations, specifically FP4 variants, promising substantial efficiency gains. Yet, current algorithms for training LLMs in FP4 precision face significant accuracy degradation and often rely on mixed-precision fallbacks. In this paper, we systematically investigate hardware-supported FP4 training and introduce Quartet, a new approach enabling accurate, end-to-end FP4 training with all the major computations (in e.g. linear layers) being performed in low precision. Through extensive evaluations on Llama-type models, we reveal a new low-precision scaling law that quantifies performance trade-offs across varying bit-widths and allows us to identify a "near-optimal" low-precision training technique in terms of accuracy-vs-computation, called Quartet. We implement Quartet using optimized CUDA kernels tailored for NVIDIA Blackwell GPUs, and show that it can achieve state-of-the-art accuracy for FP4 precision, successfully training billion-scale models. Our method demonstrates that fully FP4-based training is a competitive alternative to standard-precision and FP8 training. Our code is available at https://github.com/IST-DASLab/Quartet.

The rapid growth of deep learning has driven exponential increases in model parameters and computational demands. NVIDIA GPUs and their CUDA-based software ecosystem provide robust support for parallel computing, significantly alleviating computational bottlenecks. Meanwhile, due to the cultivation of user programming habits and the high performance of GPUs, the CUDA ecosystem has established a dominant position in the field of parallel software. This dominance requires other hardware platforms to support CUDA-based software with performance portability. However, translating CUDA code to other platforms poses significant challenges due to differences in parallel programming paradigms and hardware architectures. Existing approaches rely on language extensions, domain-specific languages (DSLs), or compilers but face limitations in workload coverage and generalizability. Moreover, these methods often incur substantial development costs. Recently, LLMs have demonstrated extraordinary potential in various vertical domains, especially in code-related tasks. However, the performance of existing LLMs in CUDA transpilation, particularly for high-performance code, remains suboptimal. To address these challenges, we propose a novel framework for generating high-performance CUDA and corresponding platform code pairs, leveraging AI compiler and automatic optimization technology. We further enhance the framework with a graph-based data augmentation method and introduce HPCTransEval, a benchmark for evaluating LLM performance on CUDA transpilation. We conduct experiments using CUDA-to-CPU transpilation as a case study on leading LLMs. The speedup ratio of the CPU operators has an average improvemnet of 43.8\%, highlighting the potential of LLMs to address compatibility challenges within the CUDA ecosystem. Our code is available at https://github.com/PJLAB-CHIP/HPCTransCompile.

No interatomic potential has offered universality across chemistry, near-first-principles accuracy and the speed of empirical potentials at once. Here we introduce DPA4C, an equivariant potential whose architecture and compressed CUDA operators are co-designed under deployment constraints to pursue accuracy and efficiency together. Five variants spanning a 49-fold parameter range form the high-throughput end of the measured accuracy--throughput frontier. The largest variant approaches the accuracy of the MACE-Omat models at about two orders of magnitude higher measured throughput. The most compact reduces the energy, force and stress errors of the fastest existing universal MLIP by 61.4%, 48.1% and 34.3% at 1.92 times its saturated throughput. All five variants complete multimillion-atom simulations on a single GPU and run molecular dynamics for 2.048 billion atoms on 1,024 16-GB NVIDIA V100 GPUs at 83.3--91.2% weak-scaling efficiency. Compared with the MEAM empirical potential, DPA4C-Nano reaches 1.8 and 2.5 times the saturated throughput in single-GPU scans on the same V100 hardware for diamond carbon and FCC copper, respectively. DPA4C therefore brings quantum-trained universal accuracy into a regime of speed and system size previously associated with empirical potentials.

This paper presents a novel approach, named the Group Marching Tree (GMT*) algorithm, to planning on GPUs at rates amenable to application within control loops, allowing planning in real-world settings via repeated computation of near-optimal plans. GMT*, like the Fast Marching Tree (FMT) algorithm, explores the state space with a "lazy" dynamic programming recursion on a set of samples to grow a tree of near-optimal paths. GMT*, however, alters the approach of FMT with approximate dynamic programming by expanding, in parallel, the group of all active samples with cost below an increasing threshold, rather than only the minimum cost sample. This group approximation enables low-level parallelism over the sample set and removes the need for sequential data structures, while the "lazy" collision checking limits thread divergence---all contributing to a very efficient GPU implementation. While this approach incurs some suboptimality, we prove that GMT* remains asymptotically optimal up to a constant multiplicative factor. We show solutions for complex planning problems under differential constraints can be found in ~10 ms on a desktop GPU and ~30 ms on an embedded GPU, representing a significant speed up over the state of the art, with only small losses in performance. Finally, we present a scenario demonstrating the efficacy of planning within the control loop (~100 Hz) towards operating in dynamic, uncertain settings.