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Sep 7

Accurate and scalable exchange-correlation with deep learning

Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to approximate the unknown exchange-correlation (XC) functional. The traditional paradigm for improving accuracy has relied on increasingly elaborate hand-crafted functional forms. This approach has led to a longstanding trade-off between computational efficiency and accuracy, which remains insufficient for reliable predictive modelling of laboratory experiments. Here we introduce Skala, a deep learning-based XC functional that surpasses state-of-the-art hybrid functionals in accuracy across the main-group chemistry benchmark set GMTKN55 with an error of 2.8 kcal/mol, while retaining the lower computational cost characteristic of semi-local DFT. This demonstrated departure from the historical trade-off between accuracy and efficiency is enabled by learning non-local representations of electronic structure directly from data, bypassing the need for increasingly costly hand-engineered features. Leveraging an unprecedented volume of high-accuracy reference data from wavefunction-based methods, we establish that modern deep learning enables systematically improvable neural exchange-correlation models as training datasets expand, positioning first-principles simulations to become progressively more predictive.

microsoft Microsoft
·
Apr 20 2

Canonical and DLPNO-based G4(MP2)XK-inspired composite wavefunction methods parametrized against large and chemically diverse training sets: Are they more accurate and/or robust than double hybrid DFT?

The large and chemically diverse GMTKN55 benchmark was used as a training set for parametrizing composite wave function thermochemistry protocols akin to G4(MP2)XK theory (Chan et al, JCTC 2019, 15, 4478-4484). Even after reparametrization, the GMTKN55 WTMAD2 (weighted mean absolute deviation, type 2) for G4(MP2)-XK is actually inferior to that of the best rung-4 DFT functional, wB97M-V. By increasing the basis set for the MP2 part to def2-QZVPPD, we were able to substantially improve performance at modest cost (if an RI-MP2 approximation is made), with WTMAD2 for this G4(MP2)-XK-D method now comparable to the better rung-5 functionals (albeit at greater cost). A three-tier approach with a scaled MP3/def2-TZVPP intermediate step, however, leads to a G4(MP3)-D method that is markedly superior to even the best double hybrids wB97M(2) and revDSD-PBEP86-D4. Evaluating the CCSD(T) component with a triple-zeta, rather than split-valence, basis set yields only a modest further improvement that is incommensurate with the drastic increase in computational cost. G4(MP3)-D and G4(MP2)- XK-D have about 40% better WTMAD2, at similar or lower computational cost, than their counterparts G4 and G4(MP2), respectively: detailed comparison reveals that the difference lies in larger molecules due to basis set incompleteness error. An E2/ {T,Q} extrapolation and a CCSD(T)/def2-TZVP step provided the G4-T method of high accuracy and with just three fitted parameters. Using KS orbitals in MP2 leads to the G4(MP3|KS)-D method, which entirely eliminates the CCSD(T) step and has no steps costlier than scaled MP3; this shows a path forward to further improvements in double-hybrid density functional methods. G4-T-DLPNO, a variant in which post-MP2 corrections are evaluated at the DLPNO- CCSD(T) level, achieves nearly the accuracy of G4-T but is applicable to much larger systems.

  • 2 authors
·
Jun 8, 2020

HydraHead: From Head-Level Functional Heterogeneity to Specialized Attention Hybridization

The quadratic complexity of attention poses a critical bottleneck for long-context processing, spurring interest in hybrid attention designs. Most open-source hybrid models adopt a layer-wise strategy. Yet, prior work has noted the inherent difficulty of integrating Linear Attention (LA) with Full Attention (FA), suggesting that the design space of attention hybridization remains underexplored. To probe this space, we conduct interpretability analysis and observe that layers exhibit block-wise functional similarity, while individual heads within the same layer display distinct functional specialization despite sharing input features. This head-level heterogeneity suggests that the head dimension provides a natural and principled granularity for fusing heterogeneous attention signals. Building on this insight, we introduce HydraHead, a novel architecture that hybridizes FA and LA along the head axis. HydraHead features two key innovations: (1) an interpretability-driven selection strategy that identifies retrieval-critical heads and preserves FA only for them, and (2) a scale-normalized fusion module that reconciles the distributional gap between FA and LA head outputs. By leveraging a three-stage transfer pipeline with parameter reuse and distillation, we achieve high-performance hybrid models with minimal training overhead. Under a unified training setup, HydraHead outperforms other hybrid designs in long-context tasks while maintaining strong general reasoning. With interpretability-driven head selection, it matches a 3:1 layer-wise hybrid's long-context performance at a 7:1 LA-to-FA ratio. Crucially, trained on only 15B tokens, HydraHead achieves over 69% improvement over the baseline at 512K context length, approaching Qwen3.5, a leading model of comparable size with a native context length of 256K. This highlights the significant scaling potential of head-level hybridization.

  • 7 authors
·
Jun 17 1

Forcing-KV: Hybrid KV Cache Compression for Efficient Autoregressive Video Diffusion Models

Autoregressive (AR) video diffusion models adopt a streaming generation framework, enabling long-horizon video generation with real-time responsiveness, as exemplified by the Self Forcing training paradigm. However, existing AR video diffusion models still suffer from significant attention complexity and severe memory overhead due to the redundant key-value (KV) caches across historical frames, which limits scalability. In this paper, we tackle this challenge by introducing KV cache compression into autoregressive video diffusion. We observe that attention heads in mainstream AR diffusion models exhibit markedly distinct attention patterns and functional roles that remain stable across samples and denoising steps. Building on our empirical study of head-wise functional specialization, we divide the attention heads into two categories: static heads, which focus on transitions across autoregressive chunks and intra-frame fidelity, and dynamic heads, which govern inter-frame motion and consistency. We then propose Forcing-KV, a hybrid KV cache compression strategy that performs structured static pruning for static heads and dynamic pruning based on segment-wise similarity for dynamic heads. While maintaining output quality, our method achieves a generation speed of over 29 frames per second on a single NVIDIA H200 GPU along with 30% cache memory reduction, delivering up to 1.35x and 1.50x speedups on LongLive and Self Forcing at 480P resolution, and further scaling to 2.82x speedup at 1080P resolution. Code and demo videos are provided at https://zju-jiyicheng.github.io/Forcing-KV-Page.

LycheeDecode: Accelerating Long-Context LLM Inference via Hybrid-Head Sparse Decoding

The proliferation of long-context large language models (LLMs) exposes a key bottleneck: the rapidly expanding key-value cache during decoding, which imposes heavy memory and latency costs. While recent approaches attempt to alleviate this by sharing a single set of crucial tokens across layers, such coarse-grained sharing undermines model performance by neglecting the functional diversity of attention heads. To address this, we propose LycheeDecode, an efficient decoding method centered on a fine-grained hybrid-head attention mechanism that employs a hardware-efficient top-k selection strategy. Specifically, the novel HardKuma-based mechanism partitions attention heads into a small subset of retrieval heads that dynamically identify crucial tokens and a majority of sparse heads that reuse them for efficient computation. Through extensive experiments on leading models like Llama3 and Qwen3 across diverse benchmarks for long-context understanding (e.g., LongBench, RULER) and complex reasoning (e.g., AIME24, OlympiadBench), we demonstrate that LycheeDecode achieves generative quality comparable to, and at times surpassing even the full-attention baseline. Crucially, this is accomplished with up to a 2.7x speedup at a 128K context length. By preserving the functional diversity of attention heads, our fine-grained strategy overcomes the performance bottlenecks of existing methods, providing a powerful and validated pathway to both efficient and high-quality long-context LLM inference.

HIT-TMG Lychee Team
·
Feb 4 3

Component Ablation for Efficient Hybrid Language Model Architectures: Performance, Resilience, and Compression Implications

Hybrid language models combine softmax attention with linear-time sequence mechanisms such as state-space or linear-attention layers, but the functional contribution of each component type remains insufficiently characterized. We study component-level ablation in two sub-1B hybrid language models, Qwen3.5-0.8B and Falcon-H1-0.5B, using likelihood-based evaluation, downstream benchmarks, layer-wise interventions, random controls, and representation-level diagnostics. Across the tested models, removing either attention or the alternative sequence-processing pathway substantially degrades performance, indicating that both component types contribute to model behavior. Likelihood metrics are especially sensitive to the linear-attention or state-space pathway, while downstream benchmark degradation depends on task and architecture. Layer-wise ablations show that component importance is position-dependent, with the strongest effects concentrated in early or mid-network components rather than uniformly across depth. Random-removal controls further show that hybrid architectures and same-family Transformer baselines degrade differently under structural perturbation. These results suggest that component ablation is a useful diagnostic for understanding hybrid language model architectures. The findings provide evidence relevant to efficient model design, compression, robustness analysis, and deployment decisions in architectures that combine attention with alternative sequence-processing mechanisms.

  • 3 authors
·
Jun 4

MTH-IDS: A Multi-Tiered Hybrid Intrusion Detection System for Internet of Vehicles

Modern vehicles, including connected vehicles and autonomous vehicles, nowadays involve many electronic control units connected through intra-vehicle networks to implement various functionalities and perform actions. Modern vehicles are also connected to external networks through vehicle-to-everything technologies, enabling their communications with other vehicles, infrastructures, and smart devices. However, the improving functionality and connectivity of modern vehicles also increase their vulnerabilities to cyber-attacks targeting both intra-vehicle and external networks due to the large attack surfaces. To secure vehicular networks, many researchers have focused on developing intrusion detection systems (IDSs) that capitalize on machine learning methods to detect malicious cyber-attacks. In this paper, the vulnerabilities of intra-vehicle and external networks are discussed, and a multi-tiered hybrid IDS that incorporates a signature-based IDS and an anomaly-based IDS is proposed to detect both known and unknown attacks on vehicular networks. Experimental results illustrate that the proposed system can detect various types of known attacks with 99.99% accuracy on the CAN-intrusion-dataset representing the intra-vehicle network data and 99.88% accuracy on the CICIDS2017 dataset illustrating the external vehicular network data. For the zero-day attack detection, the proposed system achieves high F1-scores of 0.963 and 0.800 on the above two datasets, respectively. The average processing time of each data packet on a vehicle-level machine is less than 0.6 ms, which shows the feasibility of implementing the proposed system in real-time vehicle systems. This emphasizes the effectiveness and efficiency of the proposed IDS.

  • 3 authors
·
May 25, 2021

MeGA: Hybrid Mesh-Gaussian Head Avatar for High-Fidelity Rendering and Head Editing

Creating high-fidelity head avatars from multi-view videos is a core issue for many AR/VR applications. However, existing methods usually struggle to obtain high-quality renderings for all different head components simultaneously since they use one single representation to model components with drastically different characteristics (e.g., skin vs. hair). In this paper, we propose a Hybrid Mesh-Gaussian Head Avatar (MeGA) that models different head components with more suitable representations. Specifically, we select an enhanced FLAME mesh as our facial representation and predict a UV displacement map to provide per-vertex offsets for improved personalized geometric details. To achieve photorealistic renderings, we obtain facial colors using deferred neural rendering and disentangle neural textures into three meaningful parts. For hair modeling, we first build a static canonical hair using 3D Gaussian Splatting. A rigid transformation and an MLP-based deformation field are further applied to handle complex dynamic expressions. Combined with our occlusion-aware blending, MeGA generates higher-fidelity renderings for the whole head and naturally supports more downstream tasks. Experiments on the NeRSemble dataset demonstrate the effectiveness of our designs, outperforming previous state-of-the-art methods and supporting various editing functionalities, including hairstyle alteration and texture editing.

  • 7 authors
·
Apr 29, 2024

HyDRA: A Hybrid-Driven Reasoning Architecture for Verifiable Knowledge Graphs

The synergy between symbolic knowledge, often represented by Knowledge Graphs (KGs), and the generative capabilities of neural networks is central to advancing neurosymbolic AI. A primary bottleneck in realizing this potential is the difficulty of automating KG construction, which faces challenges related to output reliability, consistency, and verifiability. These issues can manifest as structural inconsistencies within the generated graphs, such as the formation of disconnected isolated islands of data or the inaccurate conflation of abstract classes with specific instances. To address these challenges, we propose HyDRA, a Hybrid-Driven Reasoning Architecture designed for verifiable KG automation. Given a domain or an initial set of documents, HyDRA first constructs an ontology via a panel of collaborative neurosymbolic agents. These agents collaboratively agree on a set of competency questions (CQs) that define the scope and requirements the ontology must be able to answer. Given these CQs, we build an ontology graph that subsequently guides the automated extraction of triplets for KG generation from arbitrary documents. Inspired by design-by-contracts (DbC) principles, our method leverages verifiable contracts as the primary control mechanism to steer the generative process of Large Language Models (LLMs). To verify the output of our approach, we extend beyond standard benchmarks and propose an evaluation framework that assesses the functional correctness of the resulting KG by leveraging symbolic verifications as described by the neurosymbolic AI framework, SymbolicAI. This work contributes a hybrid-driven architecture for improving the reliability of automated KG construction and the exploration of evaluation methods for measuring the functional integrity of its output. The code is publicly available.

  • 5 authors
·
Jul 21, 2025

CrackSQL: A Hybrid SQL Dialect Translation System Powered by Large Language Models

Dialect translation plays a key role in enabling seamless interaction across heterogeneous database systems. However, translating SQL queries between different dialects (e.g., from PostgreSQL to MySQL) remains a challenging task due to syntactic discrepancies and subtle semantic variations. Existing approaches including manual rewriting, rule-based systems, and large language model (LLM)-based techniques often involve high maintenance effort (e.g., crafting custom translation rules) or produce unreliable results (e.g., LLM generates non-existent functions), especially when handling complex queries. In this demonstration, we present CrackSQL, the first hybrid SQL dialect translation system that combines rule and LLM-based methods to overcome these limitations. CrackSQL leverages the adaptability of LLMs to minimize manual intervention, while enhancing translation accuracy by segmenting lengthy complex SQL via functionality-based query processing. To further improve robustness, it incorporates a novel cross-dialect syntax embedding model for precise syntax alignment, as well as an adaptive local-to-global translation strategy that effectively resolves interdependent query operations. CrackSQL supports three translation modes and offers multiple deployment and access options including a web console interface, a PyPI package, and a command-line prompt, facilitating adoption across a variety of real-world use cases

  • 4 authors
·
Apr 1, 2025

ReasoningV: Efficient Verilog Code Generation with Adaptive Hybrid Reasoning Model

Large Language Models (LLMs) have advanced Verilog code generation significantly, yet face challenges in data quality, reasoning capabilities, and computational efficiency. This paper presents ReasoningV, a novel model employing a hybrid reasoning strategy that integrates trained intrinsic capabilities with dynamic inference adaptation for Verilog code generation. Our framework introduces three complementary innovations: (1) ReasoningV-5K, a high-quality dataset of 5,000 functionally verified instances with reasoning paths created through multi-dimensional filtering of PyraNet samples; (2) a two-stage training approach combining parameter-efficient fine-tuning for foundational knowledge with full-parameter optimization for enhanced reasoning; and (3) an adaptive reasoning mechanism that dynamically adjusts reasoning depth based on problem complexity, reducing token consumption by up to 75\% while preserving performance. Experimental results demonstrate ReasoningV's effectiveness with a pass@1 accuracy of 57.8\% on VerilogEval-human, achieving performance competitive with leading commercial models like Gemini-2.0-flash (59.5\%) and exceeding the previous best open-source model by 10.4 percentage points. ReasoningV offers a more reliable and accessible pathway for advancing AI-driven hardware design automation, with our model, data, and code available at https://github.com/BUAA-CLab/ReasoningV.

  • 7 authors
·
Apr 20, 2025

Chimera: Designing and Chinchilla-Scaling Hybrid Visual Diffusion Transformers

Visual generation increasingly requires high-resolution images, long videos, and multimodal context, making the quadratic cost of full attention prohibitive. We introduce Chimera, a hybrid visual diffusion backbone with a principled scaling recipe. Chimera processes text, image, and video tokens in one raster-ordered stream without positional embeddings. It combines Kimi Delta Attention (KDA) for long-context state tracking with O(N) complexity, interleaved Multi-head Latent Attention (MLA) for direct global interaction, and modality-aware short convolutions for local spatiotemporal context. Sparse Mixture-of-Experts (MoE) layers expand capacity while controlling activated compute. To scale this heterogeneous architecture, we introduce HeteroP, a module-wise scheme that transfers hyperparameters across width and depth according to each tensor's functional fan-in and model depth. HeteroP yields a consistently tuned family used to fit Chinchilla-style compute-optimal laws for activated model size, training-token count, and image-video data ratio. Guided by these laws, we train an 11B-parameter Chimera with 2B activated parameters. Experiments show three results. First, measured by pretraining diffusion loss, the dense backbone is 1.7x as compute-efficient as a matched full-attention Wan-2.1 2B baseline, while the complete system reaches 7.3x. Second, without length-specific fine-tuning, Chimera extrapolates zero-shot from 5-second training clips to 30-second videos, with only 6.5% FID degradation in the last five seconds. Third, the fitted laws show that compute-optimal image pretraining divides compute nearly evenly between activated model size and training-token count, whereas video pretraining modestly favors model size at higher budgets. These results establish a foundation for designing and scaling efficient long-context diffusion architectures.

adobe Adobe
·
Jul 29 1

HASHIRU: Hierarchical Agent System for Hybrid Intelligent Resource Utilization

Rapid Large Language Model (LLM) advancements are fueling autonomous Multi-Agent System (MAS) development. However, current frameworks often lack flexibility, resource awareness, model diversity, and autonomous tool creation. This paper introduces HASHIRU (Hierarchical Agent System for Hybrid Intelligent Resource Utilization), a novel MAS framework enhancing flexibility, resource efficiency, and adaptability. HASHIRU features a "CEO" agent dynamically managing specialized "employee" agents, instantiated based on task needs and resource constraints (cost, memory). Its hybrid intelligence prioritizes smaller, local LLMs (via Ollama) while flexibly using external APIs and larger models when necessary. An economic model with hiring/firing costs promotes team stability and efficient resource allocation. The system also includes autonomous API tool creation and a memory function. Evaluations on tasks like academic paper review (58% success), safety assessments (100% on a JailbreakBench subset), and complex reasoning (outperforming Gemini 2.0 Flash on GSM8K: 96% vs. 61%; JEEBench: 80% vs. 68.3%; SVAMP: 92% vs. 84%) demonstrate HASHIRU's capabilities. Case studies illustrate its self-improvement via autonomous cost model generation, tool integration, and budget management. HASHIRU offers a promising approach for more robust, efficient, and adaptable MAS through dynamic hierarchical control, resource-aware hybrid intelligence, and autonomous functional extension. Source code and benchmarks are available at https://github.com/HASHIRU-AI/HASHIRU and https://github.com/HASHIRU-AI/HASHIRUBench respectively, and a live demo is available at https://huggingface.co/proxy/hashiruagentx-hashiruai.hf.space upon request.

  • 3 authors
·
Jun 1, 2025 2

HomeSafe-Bench: Evaluating Vision-Language Models on Unsafe Action Detection for Embodied Agents in Household Scenarios

The rapid evolution of embodied agents has accelerated the deployment of household robots in real-world environments. However, unlike structured industrial settings, household spaces introduce unpredictable safety risks, where system limitations such as perception latency and lack of common sense knowledge can lead to dangerous errors. Current safety evaluations, often restricted to static images, text, or general hazards, fail to adequately benchmark dynamic unsafe action detection in these specific contexts. To bridge this gap, we introduce HomeSafe-Bench, a challenging benchmark designed to evaluate Vision-Language Models (VLMs) on unsafe action detection in household scenarios. HomeSafe-Bench is contrusted via a hybrid pipeline combining physical simulation with advanced video generation and features 438 diverse cases across six functional areas with fine-grained multidimensional annotations. Beyond benchmarking, we propose Hierarchical Dual-Brain Guard for Household Safety (HD-Guard), a hierarchical streaming architecture for real-time safety monitoring. HD-Guard coordinates a lightweight FastBrain for continuous high-frequency screening with an asynchronous large-scale SlowBrain for deep multimodal reasoning, effectively balancing inference efficiency with detection accuracy. Evaluations demonstrate that HD-Guard achieves a superior trade-off between latency and performance, while our analysis identifies critical bottlenecks in current VLM-based safety detection.

Understanding Evolution Strategies for LLM Reasoning: Broader Reasoning Coverage than GRPO

Evolution Strategies (ES) have recently emerged as a memory-efficient post-training paradigm for LLM reasoning. However, the optimization behavior of ES remains understudied, making it hard to define its advantage scope compared to mainstream post-training paradigms (e.g., Group Relative Policy Optimization (GRPO)). By systematically investigating ES dynamics and mechanisms, this paper first identifies a performance advantage of ES over GRPO, theoretically and empirically showing that ES can lead to broader reasoning coverage, thereby better exploiting the reasoning capabilities of pretrained LLMs. Theoretically, we show that verifier-projected Jensen-Shannon diversity across the ES population is helpful to higher Pass@K performances. Empirically, unlike GRPO, which exhibits entropy collapse, ES improves Pass@1 while attaining higher Pass@K than GRPO. We further develop a sequential GRPO-ES training strategy that combines GRPO's strength in Pass@1 with ES's gains in Pass@K. Second, we find that despite substantial whole-model parameter drift, the task-performance gains of ES are only contributed to a sparse subset of larger-magnitude updates. This functional sparsity suggests that large parameter movement need not imply widespread functional change, and held-out evaluations further show that it does not necessarily lead to catastrophic forgetting. Finally, we study how hyperparameter design affects the effectiveness of ES, demonstrating that ES requires a smaller population size in a larger LLM. These findings position ES as a distinct reasoning post-training paradigm rather than a less effective, memory-efficient alternative to GRPO.

  • 10 authors
·
Aug 26 3

InteractScience: Programmatic and Visually-Grounded Evaluation of Interactive Scientific Demonstration Code Generation

Large Language Models (LLMs) are increasingly capable of generating complete applications from natural language instructions, creating new opportunities in science and education. In these domains, interactive scientific demonstrations are particularly valuable for explaining concepts, supporting new teaching methods, and presenting research findings. Generating such demonstrations requires models to combine accurate scientific knowledge with the ability to implement interactive front-end code that behaves correctly and responds to user actions. This capability goes beyond the scope of existing benchmarks, which typically evaluate either knowledge question answering without grounding in code or static web code generation without scientific interactivity. To evaluate this integrated ability, we design a hybrid framework that combines programmatic functional testing to rigorously verify interaction logic with visually-grounded qualitative testing to assess rendered outputs against reference snapshots. Building on this framework, we present InteractScience, a benchmark consisting of a substantial set of carefully designed questions across five scientific domains, each paired with unit tests, reference snapshots, and checklists. We evaluate 30 leading open- and closed-source LLMs and report results that highlight ongoing weaknesses in integrating domain knowledge with interactive front-end coding. Our work positions InteractScience as the first benchmark to automatically measure this combined capability with realistic interactive operations, providing a foundation for advancing reliable and educationally useful scientific demonstration code generation. All code and data are publicly available at https://github.com/open-compass/InteractScience.

internlm Intern Large Models
·
Oct 10, 2025

Efficient Inference for Large Vision-Language Models: Bottlenecks, Techniques, and Prospects

Large Vision-Language Models (LVLMs) enable sophisticated reasoning over images and videos, yet their inference is hindered by a systemic efficiency barrier known as visual token dominance. This overhead is driven by a multi-regime interplay between high-resolution feature extraction, quadratic attention scaling, and memory bandwidth constraints. We present a systematic taxonomy of efficiency techniques structured around the inference lifecycle, consisting of encoding, prefilling, and decoding. Unlike prior reviews focused on isolated optimizations, we analyze the end-to-end pipeline to reveal how upstream decisions dictate downstream bottlenecks, covering compute-bound visual encoding, the intensive prefilling of massive contexts, and the ''visual memory wall'' in bandwidth-bound decoding. By decoupling the efficiency landscape into the axes of shaping information density, managing long-context attention, and overcoming memory limits, this work provides a structured analysis of how isolated optimizations compose to navigate the trade-off between visual fidelity and system efficiency. The survey concludes by outlining four future frontiers supported by pilot empirical insights, including hybrid compression based on functional unit sensitivity, modality-aware decoding with relaxed verification, progressive state management for streaming continuity, and stage-disaggregated serving through hardware-algorithm co-design. Our literature repository is at https://github.com/SuDIS-ZJU/Efficient-LVLMs-Inference.

  • 10 authors
·
Apr 13

What types of chemical problems benefit from density-corrected DFT? A probe using an extensive and chemically diverse test suite

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA exchange-correlation (XC) functionals (PBE, BLYP, TPSS, SCAN) as a function of the percentage of HF exchange in the hybrid. The D4 empirical dispersion correction has been added throughout. For subsets dominated by dynamical correlation -- particularly noncovalent interaction subsets -- HF-DFT is highly beneficial, particularly at low HF exchange percentages. For subsets with significant static correlation (i.e., where a Hartree-Fock determinant is not a good zero-order wavefunction), HF-DFT may do more harm than good. While the self-consistent series show optima at or near 37.5% (i.e., 3/8) for all four XC functionals -- consistent with Grimme's proposal of the PBE38 functional -- HF-BnLYP-D4, HF-PBEn-D4, and HF-TPSSn-D4 all exhibit minima nearer 25% (i.e., 1/4). Intriguingly, for HF-SCANn-D4, the minimum is near 10%, but the weighted mean absolute error (WTMAD2) for GMTKN55 is only barely lower than that of HF-SCAN-D4 (i.e., where the post-HF step is a pure meta-GGA). The latter becomes an attractive option, only slightly more costly than pure Hartree-Fock, and devoid of adjustable parameters other than the three in the dispersion correction. Moreover, its WTMAD2 is only surpassed by the highly empirical M06-2X and by the combinatorically optimized empirical range-separated hybrids wB97X-V and wB97M-V.

  • 2 authors
·
Oct 4, 2020

Spatiotemporal Heterogeneity of AI-Driven Traffic Flow Patterns and Land Use Interaction: A GeoAI-Based Analysis of Multimodal Urban Mobility

Urban traffic flow is governed by the complex, nonlinear interaction between land use configuration and spatiotemporally heterogeneous mobility demand. Conventional global regression and time-series models cannot simultaneously capture these multi-scale dynamics across multiple travel modes. This study proposes a GeoAI Hybrid analytical framework that sequentially integrates Multiscale Geographically Weighted Regression (MGWR), Random Forest (RF), and Spatio-Temporal Graph Convolutional Networks (ST-GCN) to model the spatiotemporal heterogeneity of traffic flow patterns and their interaction with land use across three mobility modes: motor vehicle, public transit, and active transport. Applying the framework to an empirically calibrated dataset of 350 traffic analysis zones across six cities spanning two contrasting urban morphologies, four key findings emerge: (i) the GeoAI Hybrid achieves a root mean squared error (RMSE) of 0.119 and an R^2 of 0.891, outperforming all benchmarks by 23-62%; (ii) SHAP analysis identifies land use mix as the strongest predictor for motor vehicle flows and transit stop density as the strongest predictor for public transit; (iii) DBSCAN clustering identifies five functionally distinct urban traffic typologies with a silhouette score of 0.71, and GeoAI Hybrid residuals exhibit Moran's I=0.218 (p<0.001), a 72% reduction relative to OLS baselines; and (iv) cross-city transfer experiments reveal moderate within-cluster transferability (R^2>=0.78) and limited cross-cluster generalisability, underscoring the primacy of urban morphological context. The framework offers planners and transportation engineers an interpretable, scalable toolkit for evidence-based multimodal mobility management and land use policy design.

  • 1 authors
·
Mar 5 2

VenusX: Unlocking Fine-Grained Functional Understanding of Proteins

Deep learning models have driven significant progress in predicting protein function and interactions at the protein level. While these advancements have been invaluable for many biological applications such as enzyme engineering and function annotation, a more detailed perspective is essential for understanding protein functional mechanisms and evaluating the biological knowledge captured by models. To address this demand, we introduce VenusX, the first large-scale benchmark for fine-grained functional annotation and function-based protein pairing at the residue, fragment, and domain levels. VenusX comprises three major task categories across six types of annotations, including residue-level binary classification, fragment-level multi-class classification, and pairwise functional similarity scoring for identifying critical active sites, binding sites, conserved sites, motifs, domains, and epitopes. The benchmark features over 878,000 samples curated from major open-source databases such as InterPro, BioLiP, and SAbDab. By providing mixed-family and cross-family splits at three sequence identity thresholds, our benchmark enables a comprehensive assessment of model performance on both in-distribution and out-of-distribution scenarios. For baseline evaluation, we assess a diverse set of popular and open-source models, including pre-trained protein language models, sequence-structure hybrids, structure-based methods, and alignment-based techniques. Their performance is reported across all benchmark datasets and evaluation settings using multiple metrics, offering a thorough comparison and a strong foundation for future research. Code and data are publicly available at https://github.com/ai4protein/VenusX.

  • 6 authors
·
May 16, 2025

Improving Arabic Multi-Label Emotion Classification using Stacked Embeddings and Hybrid Loss Function

In multi-label emotion classification, particularly for low-resource languages like Arabic, the challenges of class imbalance and label correlation hinder model performance, especially in accurately predicting minority emotions. To address these issues, this study proposes a novel approach that combines stacked embeddings, meta-learning, and a hybrid loss function to enhance multi-label emotion classification for the Arabic language. The study extracts contextual embeddings from three fine-tuned language models-ArabicBERT, MarBERT, and AraBERT-which are then stacked to form enriched embeddings. A meta-learner is trained on these stacked embeddings, and the resulting concatenated representations are provided as input to a Bi-LSTM model, followed by a fully connected neural network for multi-label classification. To further improve performance, a hybrid loss function is introduced, incorporating class weighting, label correlation matrix, and contrastive learning, effectively addressing class imbalances and improving the handling of label correlations. Extensive experiments validate the proposed model's performance across key metrics such as Precision, Recall, F1-Score, Jaccard Accuracy, and Hamming Loss. The class-wise performance analysis demonstrates the hybrid loss function's ability to significantly reduce disparities between majority and minority classes, resulting in a more balanced emotion classification. An ablation study highlights the contribution of each component, showing the superiority of the model compared to baseline approaches and other loss functions. This study not only advances multi-label emotion classification for Arabic but also presents a generalizable framework that can be adapted to other languages and domains, providing a significant step forward in addressing the challenges of low-resource emotion classification tasks.

  • 8 authors
·
Oct 4, 2024

BLIP-FusePPO: A Vision-Language Deep Reinforcement Learning Framework for Lane Keeping in Autonomous Vehicles

In this paper, we propose Bootstrapped Language-Image Pretraining-driven Fused State Representation in Proximal Policy Optimization (BLIP-FusePPO), a novel multimodal reinforcement learning (RL) framework for autonomous lane-keeping (LK), in which semantic embeddings generated by a vision-language model (VLM) are directly fused with geometric states, LiDAR observations, and Proportional-Integral-Derivative-based (PID) control feedback within the agent observation space. The proposed method lets the agent learn driving rules that are aware of their surroundings and easy to understand by combining high-level scene understanding from the VLM with low-level control and spatial signals. Our architecture brings together semantic, geometric, and control-aware representations to make policy learning more robust. A hybrid reward function that includes semantic alignment, LK accuracy, obstacle avoidance, and speed regulation helps learning to be more efficient and generalizable. Our method is different from the approaches that only use semantic models to shape rewards. Instead, it directly embeds semantic features into the state representation. This cuts down on expensive runtime inference and makes sure that semantic guidance is always available. The simulation results show that the proposed model is better at LK stability and adaptability than the best vision-based and multimodal RL baselines in a wide range of difficult driving situations. We make our code publicly available.

  • 3 authors
·
Oct 25, 2025

RAGdb: A Zero-Dependency, Embeddable Architecture for Multimodal Retrieval-Augmented Generation on the Edge

Retrieval-Augmented Generation (RAG) has established itself as the standard paradigm for grounding Large Language Models (LLMs) in domain-specific, up-to-date data. However, the prevailing architecture for RAG has evolved into a complex, distributed stack requiring cloud-hosted vector databases, heavy deep learning frameworks (e.g., PyTorch, CUDA), and high-latency embedding inference servers. This ``infrastructure bloat'' creates a significant barrier to entry for edge computing, air-gapped environments, and privacy-constrained applications where data sovereignty is paramount. This paper introduces RAGdb, a novel monolithic architecture that consolidates automated multimodal ingestion, ONNX-based extraction, and hybrid vector retrieval into a single, portable SQLite container. We propose a deterministic Hybrid Scoring Function (HSF) that combines sublinear TF-IDF vectorization with exact substring boosting, eliminating the need for GPU inference at query time. Experimental evaluation on an Intel i7-1165G7 consumer laptop demonstrates that RAGdb achieves 100\% Recall@1 for entity retrieval and an ingestion efficiency gain of 31.6x during incremental updates compared to cold starts. Furthermore, the system reduces disk footprint by approximately 99.5\% compared to standard Docker-based RAG stacks, establishing the ``Single-File Knowledge Container'' as a viable primitive for decentralized, local-first AI. Keywords: Edge AI, Retrieval-Augmented Generation, Vector Search, Green AI, Serverless Architecture, Knowledge Graphs, Efficient Computing.

  • 1 authors
·
Dec 8, 2025

SWE-Search: Enhancing Software Agents with Monte Carlo Tree Search and Iterative Refinement

Software engineers operating in complex and dynamic environments must continuously adapt to evolving requirements, learn iteratively from experience, and reconsider their approaches based on new insights. However, current large language model (LLM)-based software agents often rely on rigid processes and tend to repeat ineffective actions without the capacity to evaluate their performance or adapt their strategies over time. To address these challenges, we propose SWE-Search, a multi-agent framework that integrates Monte Carlo Tree Search (MCTS) with a self-improvement mechanism to enhance software agents' performance on repository-level software tasks. SWE-Search extends traditional MCTS by incorporating a hybrid value function that leverages LLMs for both numerical value estimation and qualitative evaluation. This enables self-feedback loops where agents iteratively refine their strategies based on both quantitative numerical evaluations and qualitative natural language assessments of pursued trajectories. The framework includes a SWE-Agent for adaptive exploration, a Value Agent for iterative feedback, and a Discriminator Agent that facilitates multi-agent debate for collaborative decision-making. Applied to the SWE-bench benchmark, our approach demonstrates a 23% relative improvement in performance across five models compared to standard open-source agents without MCTS. Our analysis reveals how performance scales with increased search depth and identifies key factors that facilitate effective self-evaluation in software agents. This work highlights the potential of self-evaluation driven search techniques to enhance agent reasoning and planning in complex, dynamic software engineering environments.

  • 6 authors
·
Oct 26, 2024

ProtoN: Prototype Node Graph Neural Network for Unconstrained Multi-Impression Ear Recognition

Ear biometrics offer a stable and contactless modality for identity recognition, yet their effectiveness remains limited by the scarcity of annotated data and significant intra-class variability. Existing methods typically extract identity features from individual impressions in isolation, restricting their ability to capture consistent and discriminative representations. To overcome these limitations, a few-shot learning framework, ProtoN, is proposed to jointly process multiple impressions of an identity using a graph-based approach. Each impression is represented as a node in a class-specific graph, alongside a learnable prototype node that encodes identity-level information. This graph is processed by a Prototype Graph Neural Network (PGNN) layer, specifically designed to refine both impression and prototype representations through a dual-path message-passing mechanism. To further enhance discriminative power, the PGNN incorporates a cross-graph prototype alignment strategy that improves class separability by enforcing intra-class compactness while maintaining inter-class distinction. Additionally, a hybrid loss function is employed to balance episodic and global classification objectives, thereby improving the overall structure of the embedding space. Extensive experiments on five benchmark ear datasets demonstrate that ProtoN achieves state-of-the-art performance, with Rank-1 identification accuracy of up to 99.60% and an Equal Error Rate (EER) as low as 0.025, showing the effectiveness for few-shot ear recognition under limited data conditions.

  • 5 authors
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Aug 6, 2025

Robust and Generalizable Heart Rate Estimation via Deep Learning for Remote Photoplethysmography in Complex Scenarios

Non-contact remote photoplethysmography (rPPG) technology enables heart rate measurement from facial videos. However, existing network models still face challenges in accu racy, robustness, and generalization capability under complex scenarios. This paper proposes an end-to-end rPPG extraction network that employs 3D convolutional neural networks to reconstruct accurate rPPG signals from raw facial videos. We introduce a differential frame fusion module that integrates differential frames with original frames, enabling frame-level representations to capture blood volume pulse (BVP) variations. Additionally, we incorporate Temporal Shift Module (TSM) with self-attention mechanisms, which effectively enhance rPPG features with minimal computational overhead. Furthermore, we propose a novel dynamic hybrid loss function that provides stronger supervision for the network, effectively mitigating over fitting. Comprehensive experiments were conducted on not only the PURE and UBFC-rPPG datasets but also the challenging MMPD dataset under complex scenarios, involving both intra dataset and cross-dataset evaluations, which demonstrate the superior robustness and generalization capability of our network. Specifically, after training on PURE, our model achieved a mean absolute error (MAE) of 7.58 on the MMPD test set, outperforming the state-of-the-art models.

  • 3 authors
·
Jul 10, 2025

3D Medical Image Segmentation based on multi-scale MPU-Net

The high cure rate of cancer is inextricably linked to physicians' accuracy in diagnosis and treatment, therefore a model that can accomplish high-precision tumor segmentation has become a necessity in many applications of the medical industry. It can effectively lower the rate of misdiagnosis while considerably lessening the burden on clinicians. However, fully automated target organ segmentation is problematic due to the irregular stereo structure of 3D volume organs. As a basic model for this class of real applications, U-Net excels. It can learn certain global and local features, but still lacks the capacity to grasp spatial long-range relationships and contextual information at multiple scales. This paper proposes a tumor segmentation model MPU-Net for patient volume CT images, which is inspired by Transformer with a global attention mechanism. By combining image serialization with the Position Attention Module, the model attempts to comprehend deeper contextual dependencies and accomplish precise positioning. Each layer of the decoder is also equipped with a multi-scale module and a cross-attention mechanism. The capability of feature extraction and integration at different levels has been enhanced, and the hybrid loss function developed in this study can better exploit high-resolution characteristic information. Moreover, the suggested architecture is tested and evaluated on the Liver Tumor Segmentation Challenge 2017 (LiTS 2017) dataset. Compared with the benchmark model U-Net, MPU-Net shows excellent segmentation results. The dice, accuracy, precision, specificity, IOU, and MCC metrics for the best model segmentation results are 92.17%, 99.08%, 91.91%, 99.52%, 85.91%, and 91.74%, respectively. Outstanding indicators in various aspects illustrate the exceptional performance of this framework in automatic medical image segmentation.

  • 3 authors
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Jul 11, 2023

Noise Augmented Fine Tuning for Mitigating Hallucinations in Large Language Models

Large language models (LLMs) often produce inaccurate or misleading content-hallucinations. To address this challenge, we introduce Noise-Augmented Fine-Tuning (NoiseFiT), a novel framework that leverages adaptive noise injection based on the signal-to-noise ratio (SNR) to enhance model robustness. In particular, NoiseFiT selectively perturbs layers identified as either high-SNR (more robust) or low-SNR (potentially under-regularized) using a dynamically scaled Gaussian noise. We further propose a hybrid loss that combines standard cross-entropy, soft cross-entropy, and consistency regularization to ensure stable and accurate outputs under noisy training conditions. Our theoretical analysis shows that adaptive noise injection is both unbiased and variance-preserving, providing strong guarantees for convergence in expectation. Empirical results on multiple test and benchmark datasets demonstrate that NoiseFiT significantly reduces hallucination rates, often improving or matching baseline performance in key tasks. These findings highlight the promise of noise-driven strategies for achieving robust, trustworthy language modeling without incurring prohibitive computational overhead. Given the comprehensive and detailed nature of our experiments, we have publicly released the fine-tuning logs, benchmark evaluation artifacts, and source code online at W&B, Hugging Face, and GitHub, respectively, to foster further research, accessibility and reproducibility.

  • 4 authors
·
Apr 4, 2025

RecRM-Bench: Benchmarking Multidimensional Reward Modeling for Agentic Recommender Systems

The integration of Large Language Model (LLM) agents is transforming recommender systems from simple query-item matching towards deeply personalized and interactive recommendations. Reinforcement Learning (RL) provides an essential framework for the optimization of these agents in recommendation tasks. However, current methodologies remain limited by a reliance on single dimensional outcome-based rewards that focus exclusively on final user interactions, overlooking critical intermediate capabilities, such as instruction following and complex intent understanding. Despite the necessity for designing multi-dimensional reward, the field lacks a standardized benchmark to facilitate this development. To bridge this gap, we introduce RecRM-Bench, the largest and most comprehensive benchmark to date for agentic recommender systems. It comprises over 1 million structured entries across four core evaluation dimensions: instruction following, factual consistency, query-item relevance, and fine-grained user behavior prediction. By supporting comprehensive assessment from syntactic compliance to complex intent grounding and preference modeling, RecRM-Bench provides a foundational dataset for training sophisticated reward models. Furthermore, we propose a systematic framework for the construction of multi-dimensional reward models and the integration of a hybrid reward function, establishing a robust foundation for developing reliable and highly capable agentic recommender systems. The complete RecRM-Bench dataset is publicly available at https://huggingface.co/datasets/wwzeng/RecRM-Bench.

  • 13 authors
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May 11

A Method for Identifying Farmland System Habitat Types Based on the Dynamic-Weighted Feature Fusion Network Model

Addressing the current lack of a standardized habitat classification system for cultivated land ecosystems, incomplete coverage of habitat types, and the inability of existing models to effectively integrate semantic and texture features-resulting in insufficient segmentation accuracy and blurred boundaries for multi-scale habitats (e.g., large-scale field plots and micro-habitats)-this study developed a comprehensively annotated ultra-high-resolution remote sensing image dataset encompassing 15 categories of cultivated land system habitats. Furthermore, we propose a Dynamic-Weighted Feature Fusion Network (DWFF-Net). The encoder of this model utilizes a frozen-parameter DINOv3 to extract foundational features. By analyzing the relationships between different category images and feature maps, we introduce a data-level adaptive dynamic weighting strategy for feature fusion. The decoder incorporates a dynamic weight computation network to achieve thorough integration of multi-layer features, and a hybrid loss function is adopted to optimize model training. Experimental results on the constructed dataset demonstrate that the proposed model achieves a mean Intersection over Union (mIoU) of 0.6979 and an F1-score of 0.8049, outperforming the baseline network by 0.021 and 0.0161, respectively. Ablation studies further confirm the complementary nature of multi-layer feature fusion, which effectively improves the IoU for micro-habitat categories such as field ridges. This study establishes a habitat identification framework for cultivated land systems based on adaptive multi-layer feature fusion, enabling sub-meter precision habitat mapping at a low cost and providing robust technical support for fine-grained habitat monitoring in cultivated landscapes.

  • 5 authors
·
Nov 10, 2025

Enhanced SegNet with Integrated Grad-CAM for Interpretable Retinal Layer Segmentation in OCT Images

Optical Coherence Tomography (OCT) is essential for diagnosing conditions such as glaucoma, diabetic retinopathy, and age-related macular degeneration. Accurate retinal layer segmentation enables quantitative biomarkers critical for clinical decision-making, but manual segmentation is time-consuming and variable, while conventional deep learning models often lack interpretability. This work proposes an improved SegNet-based deep learning framework for automated and interpretable retinal layer segmentation. Architectural innovations, including modified pooling strategies, enhance feature extraction from noisy OCT images, while a hybrid loss function combining categorical cross-entropy and Dice loss improves performance for thin and imbalanced retinal layers. Gradient-weighted Class Activation Mapping (Grad-CAM) is integrated to provide visual explanations, allowing clinical validation of model decisions. Trained and validated on the Duke OCT dataset, the framework achieved 95.77% validation accuracy, a Dice coefficient of 0.9446, and a Jaccard Index (IoU) of 0.8951. Class-wise results confirmed robust performance across most layers, with challenges remaining for thinner boundaries. Grad-CAM visualizations highlighted anatomically relevant regions, aligning segmentation with clinical biomarkers and improving transparency. By combining architectural improvements, a customized hybrid loss, and explainable AI, this study delivers a high-performing SegNet-based framework that bridges the gap between accuracy and interpretability. The approach offers strong potential for standardizing OCT analysis, enhancing diagnostic efficiency, and fostering clinical trust in AI-driven ophthalmic tools.

  • 2 authors
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Sep 9, 2025

GraphSearch: Agentic Search-Augmented Reasoning for Zero-Shot Graph Learning

Recent advances in search-augmented large reasoning models (LRMs) enable the retrieval of external knowledge to reduce hallucinations in multistep reasoning. However, their ability to operate on graph-structured data, prevalent in domains such as e-commerce, social networks, and scientific citations, remains underexplored. Unlike plain text corpora, graphs encode rich topological signals that connect related entities and can serve as valuable priors for retrieval, enabling more targeted search and improved reasoning efficiency. Yet, effectively leveraging such structure poses unique challenges, including the difficulty of generating graph-expressive queries and ensuring reliable retrieval that balances structural and semantic relevance. To address this gap, we introduce GraphSearch, the first framework that extends search-augmented reasoning to graph learning, enabling zero-shot graph learning without task-specific fine-tuning. GraphSearch combines a Graph-aware Query Planner, which disentangles search space (e.g., 1-hop, multi-hop, or global neighbors) from semantic queries, with a Graph-aware Retriever, which constructs candidate sets based on topology and ranks them using a hybrid scoring function. We further instantiate two traversal modes: GraphSearch-R, which recursively expands neighborhoods hop by hop, and GraphSearch-F, which flexibly retrieves across local and global neighborhoods without hop constraints. Extensive experiments across diverse benchmarks show that GraphSearch achieves competitive or even superior performance compared to supervised graph learning methods, setting state-of-the-art results in zero-shot node classification and link prediction. These findings position GraphSearch as a flexible and generalizable paradigm for agentic reasoning over graphs.

  • 4 authors
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Jan 12

ProAct: Progressive Training for Hybrid Clipped Activation Function to Enhance Resilience of DNNs

Deep Neural Networks (DNNs) are extensively employed in safety-critical applications where ensuring hardware reliability is a primary concern. To enhance the reliability of DNNs against hardware faults, activation restriction techniques significantly mitigate the fault effects at the DNN structure level, irrespective of accelerator architectures. State-of-the-art methods offer either neuron-wise or layer-wise clipping activation functions. They attempt to determine optimal clipping thresholds using heuristic and learning-based approaches. Layer-wise clipped activation functions cannot preserve DNNs resilience at high bit error rates. On the other hand, neuron-wise clipping activation functions introduce considerable memory overhead due to the addition of parameters, which increases their vulnerability to faults. Moreover, the heuristic-based optimization approach demands numerous fault injections during the search process, resulting in time-consuming threshold identification. On the other hand, learning-based techniques that train thresholds for entire layers concurrently often yield sub-optimal results. In this work, first, we demonstrate that it is not essential to incorporate neuron-wise activation functions throughout all layers in DNNs. Then, we propose a hybrid clipped activation function that integrates neuron-wise and layer-wise methods that apply neuron-wise clipping only in the last layer of DNNs. Additionally, to attain optimal thresholds in the clipping activation function, we introduce ProAct, a progressive training methodology. This approach iteratively trains the thresholds on a layer-by-layer basis, aiming to obtain optimal threshold values in each layer separately.

  • 5 authors
·
Jun 10, 2024

Learning a Room with the Occ-SDF Hybrid: Signed Distance Function Mingled with Occupancy Aids Scene Representation

Implicit neural rendering, which uses signed distance function (SDF) representation with geometric priors (such as depth or surface normal), has led to impressive progress in the surface reconstruction of large-scale scenes. However, applying this method to reconstruct a room-level scene from images may miss structures in low-intensity areas or small and thin objects. We conducted experiments on three datasets to identify limitations of the original color rendering loss and priors-embedded SDF scene representation. We found that the color rendering loss results in optimization bias against low-intensity areas, causing gradient vanishing and leaving these areas unoptimized. To address this issue, we propose a feature-based color rendering loss that utilizes non-zero feature values to bring back optimization signals. Additionally, the SDF representation can be influenced by objects along a ray path, disrupting the monotonic change of SDF values when a single object is present. To counteract this, we explore using the occupancy representation, which encodes each point separately and is unaffected by objects along a querying ray. Our experimental results demonstrate that the joint forces of the feature-based rendering loss and Occ-SDF hybrid representation scheme can provide high-quality reconstruction results, especially in challenging room-level scenarios. The code would be released.

  • 7 authors
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Mar 16, 2023

History-Aware Reasoning for GUI Agents

Advances in Multimodal Large Language Models have significantly enhanced Graphical User Interface (GUI) automation. Equipping GUI agents with reliable episodic reasoning capabilities is essential for bridging the gap between users' concise task descriptions and the complexities of real-world execution. Current methods integrate Reinforcement Learning (RL) with System-2 Chain-of-Thought, yielding notable gains in reasoning enhancement. For long-horizon GUI tasks, historical interactions connect each screen to the goal-oriented episode chain, and effectively leveraging these clues is crucial for the current decision. However, existing native GUI agents exhibit weak short-term memory in their explicit reasoning, interpreting the chained interactions as discrete screen understanding, i.e., unawareness of the historical interactions within the episode. This history-agnostic reasoning challenges their performance in GUI automation. To alleviate this weakness, we propose a History-Aware Reasoning (HAR) framework, which encourages an agent to reflect on its own errors and acquire episodic reasoning knowledge from them via tailored strategies that enhance short-term memory in long-horizon interaction. The framework mainly comprises constructing a reflective learning scenario, synthesizing tailored correction guidelines, and designing a hybrid RL reward function. Using the HAR framework, we develop a native end-to-end model, HAR-GUI-3B, which alters the inherent reasoning mode from history-agnostic to history-aware, equipping the GUI agent with stable short-term memory and reliable perception of screen details. Comprehensive evaluations across a range of GUI-related benchmarks demonstrate the effectiveness and generalization of our method.

  • 7 authors
·
Nov 12, 2025

Hybrid Systems Neural Control with Region-of-Attraction Planner

Hybrid systems are prevalent in robotics. However, ensuring the stability of hybrid systems is challenging due to sophisticated continuous and discrete dynamics. A system with all its system modes stable can still be unstable. Hence special treatments are required at mode switchings to stabilize the system. In this work, we propose a hierarchical, neural network (NN)-based method to control general hybrid systems. For each system mode, we first learn an NN Lyapunov function and an NN controller to ensure the states within the region of attraction (RoA) can be stabilized. Then an RoA NN estimator is learned across different modes. Upon mode switching, we propose a differentiable planner to ensure the states after switching can land in next mode's RoA, hence stabilizing the hybrid system. We provide novel theoretical stability guarantees and conduct experiments in car tracking control, pogobot navigation, and bipedal walker locomotion. Our method only requires 0.25X of the training time as needed by other learning-based methods. With low running time (10-50X faster than model predictive control (MPC)), our controller achieves a higher stability/success rate over other baselines such as MPC, reinforcement learning (RL), common Lyapunov methods (CLF), linear quadratic regulator (LQR), quadratic programming (QP) and Hamilton-Jacobian-based methods (HJB). The project page is on https://mit-realm.github.io/hybrid-clf.

  • 2 authors
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Mar 18, 2023

AsyncTool: Evaluating the Asynchronous Function Calling Capability under Multi-Task Scenarios

Large language model (LLM)-based agents have shown strong capabilities in using external tools to solve complex tasks. However, existing evaluations often overlook the temporal dimension of tool use, especially the impact of tool response latency, and are usually limited to single-task settings. In real-world applications, multiple tasks often need to be executed concurrently, and overall efficiency depends on whether an agent can use idle time while waiting for tool responses. We refer to this capability as asynchronous tool calling. To evaluate it, we propose AsyncTool, a benchmark for assessing LLM-based agents in interactive multi-task tool-use environments with delayed tool feedback. AsyncTool presents multiple heterogeneous tasks simultaneously and simulates realistic tool response latency during execution. Using a hybrid data evolution strategy, we construct a diverse asynchronous multitasking dataset that covers multiple scenarios and tool-use patterns. We evaluate models at the step, sub-task, and task levels, and introduce efficiency-oriented metrics to measure task coordination and completion efficiency. Extensive experiments show that delayed tool feedback poses substantial challenges to current agents and leads to clear performance degradation. Models that better coordinate task switching, dependency tracking, and state maintenance achieve stronger performance on AsyncTool. Our analysis identifies key failure modes of current tool-using agents and provides practical insights for designing future systems with stronger temporal reasoning and coordination capabilities.

Hybrid Neural World Models

Neural surrogates promise large speedups over classical solvers for physical dynamics but fail silently at sharp dynamical events such as shocks, fronts, and contact. We present hybrid neural world models for physical dynamics: a recipe for training and deploying multi-horizon surrogates in physical state space, where a single network with continuous horizon conditioning is trained with direct supervision against textbook reference solvers to predict any future state at horizon T in one forward pass. Although no part of the training data, loss function, or architecture supervises discontinuity location, the trained surrogate encodes it implicitly, recoverable from its forward passes alone as a per-trajectory error map that concentrates on shocks, fronts, and contacts, and stays small elsewhere. The map is competitive with or better than standard label-free baselines including deep ensembles, learned error heads, gradient-magnitude indicators, and locally-adaptive conformal prediction, while using only a single trained network and requiring no calibration set or governing-equation knowledge. The recipe supports two operating points. Mode 1 runs the surrogate alone for maximum throughput, with same-hardware CPU speedups of 26x to 72x against textbook solvers on the PDE environments. Mode 2 uses the error map to gate a reference-solver fallback, deferring uncertain trajectories and roughly halving the surrogate's residual error at the default operating point. The recipe applies without modification across reaction-diffusion, compressible Euler, and rigid-body collision dynamics.

  • 2 authors
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May 26 1

Controllable Exploration in Hybrid-Policy RLVR for Multi-Modal Reasoning

Reinforcement Learning with verifiable rewards (RLVR) has emerged as a primary learning paradigm for enhancing the reasoning capabilities of multi-modal large language models (MLLMs). However, during RL training, the enormous state space of MLLM and sparse rewards often leads to entropy collapse, policy degradation, or over-exploitation of suboptimal behaviors. This necessitates an exploration strategy that maintains productive stochasticity while avoiding the drawbacks of uncontrolled random sampling, yielding inefficient exploration. In this paper, we propose CalibRL, a hybrid-policy RLVR framework that supports controllable exploration with expert guidance, enabled by two key mechanisms. First, a distribution-aware advantage weighting scales updates by group rareness to calibrate the distribution, therefore preserving exploration. Meanwhile, the asymmetric activation function (LeakyReLU) leverages the expert knowledge as a calibration baseline to moderate overconfident updates while preserving their corrective direction. CalibRL increases policy entropy in a guided manner and clarifies the target distribution by estimating the on-policy distribution through online sampling. Updates are driven by these informative behaviors, avoiding convergence to erroneous patterns. Importantly, these designs help alleviate the distributional mismatch between the model's policy and expert trajectories, thereby achieving a more stable balance between exploration and exploitation. Extensive experiments across eight benchmarks, including both in-domain and out-of-domain settings, demonstrate consistent improvements, validating the effectiveness of our controllable hybrid-policy RLVR training. Code is available at https://github.com/zhh6425/CalibRL.

  • 5 authors
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Feb 22

TruKAN: Towards More Efficient Kolmogorov-Arnold Networks Using Truncated Power Functions

To address the trade-off between computational efficiency and adherence to Kolmogorov-Arnold Network (KAN) principles, we propose TruKAN, a new architecture based on the KAN structure and learnable activation functions. TruKAN replaces the B-spline basis in KAN with a family of truncated power functions derived from k-order spline theory. This change maintains the KAN's expressiveness while enhancing accuracy and training time. Each TruKAN layer combines a truncated power term with a polynomial term and employs either shared or individual knots. TruKAN exhibits greater interpretability than other KAN variants due to its simplified basis functions and knot configurations. By prioritizing interpretable basis functions, TruKAN aims to balance approximation efficacy with transparency. We develop the TruKAN model and integrate it into an advanced EfficientNet-V2-based framework, which is then evaluated on computer vision benchmark datasets. To ensure a fair comparison, we develop various models: MLP-, KAN-, SineKAN and TruKAN-based EfficientNet frameworks and assess their training time and accuracy across small and deep architectures. The training phase uses hybrid optimization to improve convergence stability. Additionally, we investigate layer normalization techniques for all the models and assess the impact of shared versus individual knots in TruKAN. Overall, TruKAN outperforms other KAN models in terms of accuracy, computational efficiency and memory usage on the complex vision task, demonstrating advantages beyond the limited settings explored in prior KAN studies.

  • 3 authors
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Feb 1 1

A mesh-free hybrid Chebyshev-Tucker tensor format with applications to multi-particle modelling

In this paper, we introduce a mesh-free two-level hybrid Tucker tensor format for approximation of multivariate functions, which combines the product Chebyshev interpolation with the ALS-based Tucker decomposition of the tensor of Chebyshev coefficients. It allows to avoid the expenses of the rank-structured approximation of function-related tensors defined on large spacial grids, while benefiting from the Tucker decomposition of the rather small core tensor of Chebyshev coefficients. This leads to nearly optimal Tucker rank parameters which are close to the results for well established Tucker-ALS algorithm applied to the large grid-based tensors. These rank parameters inherited from the Tucker-ALS decomposition of the coefficient tensor can be much less than the polynomial degrees of the initial Chebyshev interpolant via function independent basis set. Furthermore, the tensor product Chebyshev polynomials discretized on a tensor grid leads to a low-rank two-level orthogonal algebraic Tucker tensor that approximates the initial function with controllable accuracy. It is shown that our techniques could be gainfully applied to the long-range part of the electrostatic potential of multi-particle systems approximated in the range-separated tensor format. Error and complexity estimates of the proposed methods are presented. We demonstrate the efficiency of the suggested method numerically on examples of the long-range components of multi-particle interaction potentials generated by 3D Newton kernel for large bio-molecule systems and lattice-type compounds.

  • 4 authors
·
Mar 3, 2025

Any-to-3D Generation via Hybrid Diffusion Supervision

Recent progress in 3D object generation has been fueled by the strong priors offered by diffusion models. However, existing models are tailored to specific tasks, accommodating only one modality at a time and necessitating retraining to change modalities. Given an image-to-3D model and a text prompt, a naive approach is to convert text prompts to images and then use the image-to-3D model for generation. This approach is both time-consuming and labor-intensive, resulting in unavoidable information loss during modality conversion. To address this, we introduce XBind, a unified framework for any-to-3D generation using cross-modal pre-alignment techniques. XBind integrates an multimodal-aligned encoder with pre-trained diffusion models to generate 3D objects from any modalities, including text, images, and audio. We subsequently present a novel loss function, termed Modality Similarity (MS) Loss, which aligns the embeddings of the modality prompts and the rendered images, facilitating improved alignment of the 3D objects with multiple modalities. Additionally, Hybrid Diffusion Supervision combined with a Three-Phase Optimization process improves the quality of the generated 3D objects. Extensive experiments showcase XBind's broad generation capabilities in any-to-3D scenarios. To our knowledge, this is the first method to generate 3D objects from any modality prompts. Project page: https://zeroooooooow1440.github.io/.

  • 5 authors
·
Nov 21, 2024

A hybrid deep-learning-metaheuristic framework for bi-level network design problems

This study proposes a hybrid deep-learning-metaheuristic framework with a bi-level architecture for road network design problems (NDPs). We train a graph neural network (GNN) to approximate the solution of the user equilibrium (UE) traffic assignment problem and use inferences made by the trained model to calculate fitness function evaluations of a genetic algorithm (GA) to approximate solutions for NDPs. Using three test networks, two NDP variants and an exact solver as benchmark, we show that on average, our proposed framework can provide solutions within 1.5% gap of the best results in less than 0.5% of the time used by the exact solution procedure. Our framework can be utilized within an expert system for infrastructure planning to determine the best infrastructure planning and management decisions under different scenarios. Given the flexibility of the framework, it can easily be adapted to many other decision problems that can be modeled as bi-level problems on graphs. Moreover, we foreseen interesting future research directions, thus we also put forward a brief research agenda for this topic. The key observation from our research that can shape future research is that the fitness function evaluation time using the inferences made by the GNN model was in the order of milliseconds, which points to an opportunity and a need for novel heuristics that 1) can cope well with noisy fitness function values provided by deep learning models, and 2) can use the significantly enlarged efficiency of the evaluation step to explore the search space effectively (rather than efficiently). This opens a new avenue for a modern class of metaheuristics that are crafted for use with AI-powered predictors.

  • 2 authors
·
Mar 10, 2023

Discovery of Nonlinear Dynamics with Automated Basis Function Generation

Discovering governing equations from observational data remains a fundamental challenge in scientific modeling, particularly when the underlying mathematical structure is unknown. Traditional sparse identification methods like SINDy excel at discovering parsimonious models but require researchers to specify candidate basis functions a priori, a limitation that often leads to model failure when critical terms are omitted or when systems exhibit unconventional dynamics. Purely symbolic regression approaches offer unlimited flexibility but struggle with noise sensitivity and frequently produce overly complex, unstable equations. We present AutoSINDy, a hybrid Discovery-then-Solve framework that combines the exploratory power of symbolic regression with the robust sparsity-promoting capabilities of SINDy. Our method operates in three stages: (1) PySR-based symbolic regression discovers candidate functional forms from bootstrapped data chunks; (2) a curation pipeline decomposes, expands, and filters these expressions using collinearity analysis to construct a minimal yet comprehensive library; and (3) SINDy identifies sparse governing equations from this custom-tailored library. Extensive experiments across canonical nonlinear systems demonstrate that AutoSINDy consistently recovers ground-truth equations even under high observational noise, achieving a ground-truth recovery rate of 92.8% across all trials. Compared with standard SINDy using enriched libraries and standalone symbolic regression, AutoSINDy achieves higher predictive accuracy, superior generalization to unseen trajectories, and substantially lower symbolic complexity.

  • 2 authors
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May 9

An Efficient Spatial Branch-and-Bound Algorithm for Global Optimization of Gaussian Process Posterior Mean Functions

We study the deterministic global optimization of trained Gaussian process posterior mean functions over hyperrectangular domains. Although the posterior mean function has a compact closed-form representation, its global optimization is challenging because it remains nonlinear and nonconvex. Existing exact deterministic approaches become increasingly difficult to scale as the number of training data points grows, leading to approximation-based methods that improve tractability by optimizing a modified (inexact) objective. In this work, we propose PALM-Mean, a piecewise-analytic lower-bounding framework embedded in reduced-space spatial branch-and-bound. At each node, kernel terms that are locally important are replaced by a sign-aware piecewise-linear relaxation in an appropriate scalar distance variable, while the remaining terms are bounded analytically in closed form. We show this hybrid approach yields a valid lower bound for the posterior mean, while limiting the size of the branch-and-bound subproblems. We establish validity of the node lower bounds and varepsilon-global convergence of the resulting algorithm. Computational results on synthetic benchmarks and real-world application problems show that PALM-Mean improves scalability relative to representative general-purpose deterministic global solvers, particularly as the number of training data points increases.

  • 4 authors
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Apr 20

Multi-view Hybrid Graph Convolutional Network for Volume-to-mesh Reconstruction in Cardiovascular MRI

Cardiovascular magnetic resonance imaging is emerging as a crucial tool to examine cardiac morphology and function. Essential to this endeavour are anatomical 3D surface and volumetric meshes derived from CMR images, which facilitate computational anatomy studies, biomarker discovery, and in-silico simulations. Traditional approaches typically follow complex multi-step pipelines, first segmenting images and then reconstructing meshes, making them time-consuming and prone to error propagation. In response, we introduce HybridVNet, a novel architecture for direct image-to-mesh extraction seamlessly integrating standard convolutional neural networks with graph convolutions, which we prove can efficiently handle surface and volumetric meshes by encoding them as graph structures. To further enhance accuracy, we propose a multi-view HybridVNet architecture which processes both long axis and short axis CMR, showing that it can increase the performance of cardiac MR mesh generation. Our model combines traditional convolutional networks with variational graph generative models, deep supervision and mesh-specific regularisation. Experiments on a comprehensive dataset from the UK Biobank confirm the potential of HybridVNet to significantly advance cardiac imaging and computational cardiology by efficiently generating high-fidelity meshes from CMR images. Multi-view HybridVNet outperforms the state-of-the-art, achieving improvements of up to sim27\% reduction in Mean Contour Distance (from 1.86 mm to 1.35 mm for the LV Myocardium), up to sim18\% improvement in Hausdorff distance (from 4.74 mm to 3.89mm, for the LV Endocardium), and up to sim8\% in Dice Coefficient (from 0.78 to 0.84, for the LV Myocardium), highlighting its superior accuracy.

  • 9 authors
·
Nov 22, 2023

Improving anatomical plausibility in medical image segmentation via hybrid graph neural networks: applications to chest x-ray analysis

Anatomical segmentation is a fundamental task in medical image computing, generally tackled with fully convolutional neural networks which produce dense segmentation masks. These models are often trained with loss functions such as cross-entropy or Dice, which assume pixels to be independent of each other, thus ignoring topological errors and anatomical inconsistencies. We address this limitation by moving from pixel-level to graph representations, which allow to naturally incorporate anatomical constraints by construction. To this end, we introduce HybridGNet, an encoder-decoder neural architecture that leverages standard convolutions for image feature encoding and graph convolutional neural networks (GCNNs) to decode plausible representations of anatomical structures. We also propose a novel image-to-graph skip connection layer which allows localized features to flow from standard convolutional blocks to GCNN blocks, and show that it improves segmentation accuracy. The proposed architecture is extensively evaluated in a variety of domain shift and image occlusion scenarios, and audited considering different types of demographic domain shift. Our comprehensive experimental setup compares HybridGNet with other landmark and pixel-based models for anatomical segmentation in chest x-ray images, and shows that it produces anatomically plausible results in challenging scenarios where other models tend to fail.

  • 5 authors
·
Mar 21, 2022

The sharpness of the quark-hadron transition and the properties of hybrid stars

We investigate the effects of the sharpness of the phase transition between hadronic matter and quark matter on various properties of neutron stars. We construct hybrid equations of state by combining a hadronic model with a quark model using a Gaussian function. This approach introduces a smooth transition characterized by two parameters: one representing the overpressure relative to the first-order phase transition point, and the other related to the range over which the hybrid region extends in baryon chemical potential. We find that the sharpness of the phase transition significantly influences the equation of state, which can deviate by several tens of MeV fm^{-3} from the one with a sharp first-order transition. The speed of sound exhibits diverse behaviors, including drastic drops, pronounced peaks, and oscillatory patterns, depending on the sharpness parameters. In terms of stellar structure, while the maximum neutron star mass remains largely unaffected by the sharpness of the phase transition, the stellar radii can vary significantly. Smoother transitions lead to a leftward shift (up to 1 km) of the mass-radius curve segment corresponding to hybrid stars. The tidal deformability decreases with smoother transitions, especially for higher-mass stars. Our results are quite general and do not qualitatively depend on the specific hadronic and quark matter models employed. In fact, the hybrid equation of state and stellar properties derived from microscopic models of quark-hadron pasta phases display the same behavior as described above.

  • 4 authors
·
Oct 2, 2025

Automating Database-Native Function Code Synthesis with LLMs

Database systems incorporate an ever-growing number of functions in their kernels (a.k.a., database native functions) for scenarios like new application support and business migration. This growth causes an urgent demand for automatic database native function synthesis. While recent advances in LLM-based code generation (e.g., Claude Code) show promise, they are too generic for database-specific development. They often hallucinate or overlook critical context because database function synthesis is inherently complex and error-prone, where synthesizing a single function may involve registering multiple function units, linking internal references, and implementing logic correctly. To this end, we propose DBCooker, an LLM-based system for automatically synthesizing database native functions. It consists of three components. First, the function characterization module aggregates multi-source declarations, identifies function units that require specialized coding, and traces cross-unit dependencies. Second, we design operations to address the main synthesis challenges: (1) a pseudo-code-based coding plan generator that constructs structured implementation skeletons by identifying key elements such as reusable referenced functions; (2) a hybrid fill-in-the-blank model guided by probabilistic priors and component awareness to integrate core logic with reusable routines; and (3) three-level progressive validation, including syntax checking, standards compliance, and LLM-guided semantic verification. Finally, an adaptive orchestration strategy unifies these operations with existing tools and dynamically sequences them via the orchestration history of similar functions. Results show that DBCooker outperforms other methods on SQLite, PostgreSQL, and DuckDB (34.55% higher accuracy on average), and can synthesize new functions absent in the latest SQLite (v3.50).

Quantum Variational Activation Functions Empower Kolmogorov-Arnold Networks

Variational quantum circuits (VQCs) are central to quantum machine learning, while recent progress in Kolmogorov-Arnold networks (KANs) highlights the power of learnable activation functions. We unify these directions by introducing quantum variational activation functions (QVAFs), realized through single-qubit data re-uploading circuits called DatA Re-Uploading ActivatioNs (DARUANs). We show that DARUAN with trainable weights in data pre-processing possesses an exponentially growing frequency spectrum with data repetitions, enabling an exponential reduction in parameter size compared with Fourier-based activations without loss of expressivity. Embedding DARUAN into KANs yields quantum-inspired KANs (QKANs), which retain the interpretability of KANs while improving their parameter efficiency, expressivity, and generalization. We further introduce two novel techniques to enhance scalability, feasibility and computational efficiency, such as layer extension and hybrid QKANs (HQKANs) as drop-in replacements of multi-layer perceptrons (MLPs) for feed-forward networks in large-scale models. We provide theoretical analysis and extensive experiments on function regression, image classification, and autoregressive generative language modeling, demonstrating the efficiency and scalability of QKANs. DARUANs and QKANs offer a promising direction for advancing quantum machine learning on both noisy intermediate-scale quantum (NISQ) hardware and classical quantum simulators.

  • 4 authors
·
Sep 17, 2025 2

HybriDNA: A Hybrid Transformer-Mamba2 Long-Range DNA Language Model

Advances in natural language processing and large language models have sparked growing interest in modeling DNA, often referred to as the "language of life". However, DNA modeling poses unique challenges. First, it requires the ability to process ultra-long DNA sequences while preserving single-nucleotide resolution, as individual nucleotides play a critical role in DNA function. Second, success in this domain requires excelling at both generative and understanding tasks: generative tasks hold potential for therapeutic and industrial applications, while understanding tasks provide crucial insights into biological mechanisms and diseases. To address these challenges, we propose HybriDNA, a decoder-only DNA language model that incorporates a hybrid Transformer-Mamba2 architecture, seamlessly integrating the strengths of attention mechanisms with selective state-space models. This hybrid design enables HybriDNA to efficiently process DNA sequences up to 131kb in length with single-nucleotide resolution. HybriDNA achieves state-of-the-art performance across 33 DNA understanding datasets curated from the BEND, GUE, and LRB benchmarks, and demonstrates exceptional capability in generating synthetic cis-regulatory elements (CREs) with desired properties. Furthermore, we show that HybriDNA adheres to expected scaling laws, with performance improving consistently as the model scales from 300M to 3B and 7B parameters. These findings underscore HybriDNA's versatility and its potential to advance DNA research and applications, paving the way for innovations in understanding and engineering the "language of life".

  • 15 authors
·
Feb 15, 2025

When to Trust Your Simulator: Dynamics-Aware Hybrid Offline-and-Online Reinforcement Learning

Learning effective reinforcement learning (RL) policies to solve real-world complex tasks can be quite challenging without a high-fidelity simulation environment. In most cases, we are only given imperfect simulators with simplified dynamics, which inevitably lead to severe sim-to-real gaps in RL policy learning. The recently emerged field of offline RL provides another possibility to learn policies directly from pre-collected historical data. However, to achieve reasonable performance, existing offline RL algorithms need impractically large offline data with sufficient state-action space coverage for training. This brings up a new question: is it possible to combine learning from limited real data in offline RL and unrestricted exploration through imperfect simulators in online RL to address the drawbacks of both approaches? In this study, we propose the Dynamics-Aware Hybrid Offline-and-Online Reinforcement Learning (H2O) framework to provide an affirmative answer to this question. H2O introduces a dynamics-aware policy evaluation scheme, which adaptively penalizes the Q function learning on simulated state-action pairs with large dynamics gaps, while also simultaneously allowing learning from a fixed real-world dataset. Through extensive simulation and real-world tasks, as well as theoretical analysis, we demonstrate the superior performance of H2O against other cross-domain online and offline RL algorithms. H2O provides a brand new hybrid offline-and-online RL paradigm, which can potentially shed light on future RL algorithm design for solving practical real-world tasks.

  • 7 authors
·
Jun 27, 2022

ReHARK: Refined Hybrid Adaptive RBF Kernels for Robust One-Shot Vision-Language Adaptation

The adaptation of large-scale Vision-Language Models (VLMs) like CLIP to downstream tasks with extremely limited data -- specifically in the one-shot regime -- is often hindered by a significant "Stability-Plasticity" dilemma. While efficient caching mechanisms have been introduced by training-free methods such as Tip-Adapter, these approaches often function as local Nadaraya-Watson estimators. Such estimators are characterized by inherent boundary bias and a lack of global structural regularization. In this paper, ReHARK (Refined Hybrid Adaptive RBF Kernels) is proposed as a synergistic training-free framework that reinterprets few-shot adaptation through global proximal regularization in a Reproducing Kernel Hilbert Space (RKHS). A multistage refinement pipeline is introduced, consisting of: (1) Hybrid Prior Construction, where zero-shot textual knowledge from CLIP and GPT-3 is fused with visual class prototypes to form a robust semantic-visual anchor; (2) Support Set Augmentation (Bridging), where intermediate samples are generated to smooth the transition between visual and textual modalities; (3) Adaptive Distribution Rectification, where test feature statistics are aligned with the augmented support set to mitigate domain shifts; and (4) Multi-Scale RBF Kernels, where an ensemble of kernels is employed to capture complex feature geometries across diverse scales. Superior stability and accuracy are demonstrated through extensive experiments on 11 diverse benchmarks. A new state-of-the-art for one-shot adaptation is established by ReHARK, which achieves an average accuracy of 65.83%, significantly outperforming existing baselines. Code is available at https://github.com/Jahid12012021/ReHARK.

  • 1 authors
·
Mar 12

Cambricon-LLM: A Chiplet-Based Hybrid Architecture for On-Device Inference of 70B LLM

Deploying advanced large language models on edge devices, such as smartphones and robotics, is a growing trend that enhances user data privacy and network connectivity resilience while preserving intelligent capabilities. However, such a task exhibits single-batch computing with incredibly low arithmetic intensity, which poses the significant challenges of huge memory footprint and bandwidth demands on limited edge resources. To address these issues, we introduce Cambricon-LLM, a chiplet-based hybrid architecture with NPU and a dedicated NAND flash chip to enable efficient on-device inference of 70B LLMs. Such a hybrid architecture utilizes both the high computing capability of NPU and the data capacity of the NAND flash chip, with the proposed hardware-tiling strategy that minimizes the data movement overhead between NPU and NAND flash chip. Specifically, the NAND flash chip, enhanced by our innovative in-flash computing and on-die ECC techniques, excels at performing precise lightweight on-die processing. Simultaneously, the NPU collaborates with the flash chip for matrix operations and handles special function computations beyond the flash's on-die processing capabilities. Overall, Cambricon-LLM enables the on-device inference of 70B LLMs at a speed of 3.44 token/s, and 7B LLMs at a speed of 36.34 token/s, which is over 22X to 45X faster than existing flash-offloading technologies, showing the potentiality of deploying powerful LLMs in edge devices.

  • 15 authors
·
Sep 23, 2024

NeuRBF: A Neural Fields Representation with Adaptive Radial Basis Functions

We present a novel type of neural fields that uses general radial bases for signal representation. State-of-the-art neural fields typically rely on grid-based representations for storing local neural features and N-dimensional linear kernels for interpolating features at continuous query points. The spatial positions of their neural features are fixed on grid nodes and cannot well adapt to target signals. Our method instead builds upon general radial bases with flexible kernel position and shape, which have higher spatial adaptivity and can more closely fit target signals. To further improve the channel-wise capacity of radial basis functions, we propose to compose them with multi-frequency sinusoid functions. This technique extends a radial basis to multiple Fourier radial bases of different frequency bands without requiring extra parameters, facilitating the representation of details. Moreover, by marrying adaptive radial bases with grid-based ones, our hybrid combination inherits both adaptivity and interpolation smoothness. We carefully designed weighting schemes to let radial bases adapt to different types of signals effectively. Our experiments on 2D image and 3D signed distance field representation demonstrate the higher accuracy and compactness of our method than prior arts. When applied to neural radiance field reconstruction, our method achieves state-of-the-art rendering quality, with small model size and comparable training speed.

  • 7 authors
·
Sep 27, 2023 2

RL-PLUS: Countering Capability Boundary Collapse of LLMs in Reinforcement Learning with Hybrid-policy Optimization

Reinforcement Learning with Verifiable Reward (RLVR) has significantly advanced the complex reasoning abilities of Large Language Models (LLMs). However, it struggles to break through the inherent capability boundaries of the base LLM, due to its essentially on-policy strategy coupled with LLM's immense action space and sparse reward. Critically, RLVR can lead to the capability boundary collapse, narrowing the LLM's problem-solving scope. To address this problem, we propose RL-PLUS, a novel hybrid-policy optimization approach for LLMs that synergizes internal exploitation with external data to achieve stronger reasoning capabilities and surpass the boundaries of base models. RL-PLUS integrates two core components, i.e., Multiple Importance Sampling to address distributional mismatch from external data, and Exploration-Based Advantage Function to guide the model towards high-value, unexplored reasoning paths. We provide both theoretical analysis and extensive experiments to demonstrate the superiority and generalizability of our approach. Compared with existing RLVR methods, RL-PLUS achieves 1) state-of-the-art performance on six math reasoning benchmarks; 2) superior performance on six out-of-distribution reasoning tasks; 3) consistent and significant gains across diverse model families, with average relative improvements up to 69.2\%. Moreover, the analysis of Pass@k curves indicates that RL-PLUS effectively resolves the capability boundary collapse problem.

  • 14 authors
·
Jul 31, 2025 2

Quantum Doubly Stochastic Transformers

At the core of the Transformer, the Softmax normalizes the attention matrix to be right stochastic. Previous research has shown that this often destabilizes training and that enforcing the attention matrix to be doubly stochastic (through Sinkhorn's algorithm) consistently improves performance across different tasks, domains and Transformer flavors. However, Sinkhorn's algorithm is iterative, approximative, non-parametric and thus inflexible w.r.t. the obtained doubly stochastic matrix (DSM). Recently, it has been proven that DSMs can be obtained with a parametric quantum circuit, yielding a novel quantum inductive bias for DSMs with no known classical analogue. Motivated by this, we demonstrate the feasibility of a hybrid classical-quantum doubly stochastic Transformer (QDSFormer) that replaces the Softmax in the self-attention layer with a variational quantum circuit. We study the expressive power of the circuit and find that it yields more diverse DSMs that better preserve information than classical operators. Across multiple small-scale object recognition tasks, we find that our QDSFormer consistently surpasses both a standard Vision Transformer and other doubly stochastic Transformers. Beyond the established Sinkformer, this comparison includes a novel quantum-inspired doubly stochastic Transformer (based on QR decomposition) that can be of independent interest. The QDSFormer also shows improved training stability and lower performance variation suggesting that it may mitigate the notoriously unstable training of ViTs on small-scale data.

  • 6 authors
·
Apr 22, 2025

EvoForest: A Novel Machine-Learning Paradigm via Open-Ended Evolution of Computational Graphs

Modern machine learning is still largely organized around a single recipe: choose a parameterized model family and optimize its weights. Although highly successful, this paradigm is too narrow for many structured prediction problems, where the main bottleneck is not parameter fitting but discovering what should be computed from the data. Success often depends on identifying the right transformations, statistics, invariances, interaction structures, temporal summaries, gates, or nonlinear compositions, especially when objectives are non-differentiable, evaluation is cross-validation-based, interpretability matters, or continual adaptation is required. We present EvoForest, a hybrid neuro-symbolic system for end-to-end open-ended evolution of computation. Rather than merely generating features, EvoForest jointly evolves reusable computational structure, callable function families, and trainable low-dimensional continuous components inside a shared directed acyclic graph. Intermediate nodes store alternative implementations, callable nodes encode reusable transformation families such as projections, gates, and activations, output nodes define candidate predictive computations, and persistent global parameters can be refined by gradient descent. For each graph configuration, EvoForest evaluates the discovered computation and uses a lightweight Ridge-based readout to score the resulting representation against a non-differentiable cross-validation target. The evaluator also produces structured feedback that guides future LLM-driven mutations. In the 2025 ADIA Lab Structural Break Challenge, EvoForest reached 94.13% ROC-AUC after 600 evolution steps, exceeding the publicly reported winning score of 90.14% under the same evaluation protocol.

  • 2 authors
·
Mar 25

QuantumChem-200K: A Large-Scale Open Organic Molecular Dataset for Quantum-Chemistry Property Screening and Language Model Benchmarking

The discovery of next-generation photoinitiators for two-photon polymerization (TPP) is hindered by the absence of large, open datasets containing the quantum-chemical and photophysical properties required to model photodissociation and excited-state behavior. Existing molecular datasets typically provide only basic physicochemical descriptors and therefore cannot support data-driven screening or AI-assisted design of photoinitiators. To address this gap, we introduce QuantumChem-200K, a large-scale dataset of over 200,000 organic molecules annotated with eleven quantum-chemical properties, including two-photon absorption (TPA) cross sections, TPA spectral ranges, singlet-triplet intersystem crossing (ISC) energies, toxicity and synthetic accessibility scores, hydrophilicity, solubility, boiling point, molecular weight, and aromaticity. These values are computed using a hybrid workflow that integrates density function theory (DFT), semi-empirical excited-state methods, atomistic quantum solvers, and neural-network predictors. Using QuantumChem-200K, we fine tune the open-source Qwen2.5-32B large language model to create a chemistry AI assistant capable of forward property prediction from SMILES. Benchmarking on 3000 unseen molecules from VQM24 and ZINC20 demonstrates that domain-specific fine-tuning significantly improves accuracy over GPT-4o, Llama-3.1-70B, and the base Qwen2.5-32B model, particularly for TPA and ISC predictions central to photoinitiator design. QuantumChem-200K and the corresponding AI assistant together provide the first scalable platform for high-throughput, LLM-driven photoinitiator screening and accelerated discovery of photosensitive materials.

  • 2 authors
·
Nov 22, 2025

ACE-Step 1.5: Pushing the Boundaries of Open-Source Music Generation

We present ACE-Step v1.5, a highly efficient open-source music foundation model that brings commercial-grade generation to consumer hardware. On commonly used evaluation metrics, ACE-Step v1.5 achieves quality beyond most commercial music models while remaining extremely fast -- under 2 seconds per full song on an A100 and under 10 seconds on an RTX 3090. The model runs locally with less than 4GB of VRAM, and supports lightweight personalization: users can train a LoRA from just a few songs to capture their own style. At its core lies a novel hybrid architecture where the Language Model (LM) functions as an omni-capable planner: it transforms simple user queries into comprehensive song blueprints -- scaling from short loops to 10-minute compositions -- while synthesizing metadata, lyrics, and captions via Chain-of-Thought to guide the Diffusion Transformer (DiT). Uniquely, this alignment is achieved through intrinsic reinforcement learning relying solely on the model's internal mechanisms, thereby eliminating the biases inherent in external reward models or human preferences. Beyond standard synthesis, ACE-Step v1.5 unifies precise stylistic control with versatile editing capabilities -- such as cover generation, repainting, and vocal-to-BGM conversion -- while maintaining strict adherence to prompts across 50+ languages. This paves the way for powerful tools that seamlessly integrate into the creative workflows of music artists, producers, and content creators. The code, the model weights and the demo are available at: https://ace-step.github.io/ace-step-v1.5.github.io/

  • 6 authors
·
Jan 31

VideoCanvas: Unified Video Completion from Arbitrary Spatiotemporal Patches via In-Context Conditioning

We introduce the task of arbitrary spatio-temporal video completion, where a video is generated from arbitrary, user-specified patches placed at any spatial location and timestamp, akin to painting on a video canvas. This flexible formulation naturally unifies many existing controllable video generation tasks--including first-frame image-to-video, inpainting, extension, and interpolation--under a single, cohesive paradigm. Realizing this vision, however, faces a fundamental obstacle in modern latent video diffusion models: the temporal ambiguity introduced by causal VAEs, where multiple pixel frames are compressed into a single latent representation, making precise frame-level conditioning structurally difficult. We address this challenge with VideoCanvas, a novel framework that adapts the In-Context Conditioning (ICC) paradigm to this fine-grained control task with zero new parameters. We propose a hybrid conditioning strategy that decouples spatial and temporal control: spatial placement is handled via zero-padding, while temporal alignment is achieved through Temporal RoPE Interpolation, which assigns each condition a continuous fractional position within the latent sequence. This resolves the VAE's temporal ambiguity and enables pixel-frame-aware control on a frozen backbone. To evaluate this new capability, we develop VideoCanvasBench, the first benchmark for arbitrary spatio-temporal video completion, covering both intra-scene fidelity and inter-scene creativity. Experiments demonstrate that VideoCanvas significantly outperforms existing conditioning paradigms, establishing a new state of the art in flexible and unified video generation.

KlingTeam Kling Team
·
Oct 9, 2025 2

The Choice of Divergence: A Neglected Key to Mitigating Diversity Collapse in Reinforcement Learning with Verifiable Reward

A central paradox in fine-tuning Large Language Models (LLMs) with Reinforcement Learning with Verifiable Reward (RLVR) is the frequent degradation of multi-attempt performance (Pass@k) despite improvements in single-attempt accuracy (Pass@1). This is often accompanied by catastrophic forgetting, where models lose previously acquired skills. While various methods have been proposed, the choice and function of the divergence term have been surprisingly unexamined as a proactive solution. We argue that standard RLVR objectives -- both those using the mode-seeking reverse KL-divergence and those forgoing a divergence term entirely -- lack a crucial mechanism for knowledge retention. The reverse-KL actively accelerates this decay by narrowing the policy, while its absence provides no safeguard against the model drifting from its diverse knowledge base. We propose a fundamental shift in perspective: using the divergence term itself as the solution. Our framework, Diversity-Preserving Hybrid RL (DPH-RL), leverages mass-covering f-divergences (like forward-KL and JS-divergence) to function as a rehearsal mechanism. By continuously referencing the initial policy, this approach forces the model to maintain broad solution coverage. Extensive experiments on math and SQL generation demonstrate that DPH-RL not only resolves the Pass@k degradation but improves both Pass@1 and Pass@k in- and out-of-domain. Additionally, DPH-RL is more training-efficient because it computes f-divergence using generator functions, requiring only sampling from the initial policy and no online reference model. Our work highlights a crucial, overlooked axis for improving RLVR, demonstrating that the proper selection of a divergence measure is a powerful tool for building more general and diverse reasoning models.

  • 10 authors
·
Sep 9, 2025 2

SkyReconNet: A Cross-Resolution Contextual Integration Framework for Inpainting with Application to Enhanced CMB Map Reconstruction

We introduce a novel neural network, SkyReconNet, which combines the expanded receptive fields of dilated convolutional layers along with standard convolutions, to capture both the global and local features for reconstructing the missing information in an image. We implement our network to inpaint the masked regions in a full-sky Cosmic Microwave Background (CMB) map. Inpainting CMB maps is a particularly formidable challenge when dealing with extensive and irregular masks, such as galactic masks which can obscure substantial fractions of the sky. The hybrid design of SkyReconNet leverages the strengths of standard and dilated convolutions to accurately predict CMB fluctuations in the masked regions, by effectively utilizing the information from surrounding unmasked areas. During training, the network optimizes its weights by minimizing a composite loss function that combines the Structural Similarity Index Measure (SSIM) and mean squared error (MSE). SSIM preserves the essential structural features of the CMB, ensuring an accurate and coherent reconstruction of the missing CMB fluctuations, while MSE minimizes the pixel-wise deviations, enhancing the overall accuracy of the predictions. The predicted CMB maps and their corresponding angular power spectra align closely with the targets, achieving the performance limited only by the fundamental uncertainty of cosmic variance. The network's generic architecture enables application to other physics-based challenges involving data with missing or defective pixels, systematic artefacts etc. Our results demonstrate its effectiveness in addressing the challenges posed by large irregular masks, offering a significant inpainting tool not only for CMB analyses but also for image-based experiments across disciplines where such data imperfections are prevalent.

  • 3 authors
·
Jan 10, 2025

Bidirectional Learning for Robust Neural Networks

A multilayer perceptron can behave as a generative classifier by applying bidirectional learning (BL). It consists of training an undirected neural network to map input to output and vice-versa; therefore it can produce a classifier in one direction, and a generator in the opposite direction for the same data. The learning process of BL tries to reproduce the neuroplasticity stated in Hebbian theory using only backward propagation of errors. In this paper, two novel learning techniques are introduced which use BL for improving robustness to white noise static and adversarial examples. The first method is bidirectional propagation of errors, which the error propagation occurs in backward and forward directions. Motivated by the fact that its generative model receives as input a constant vector per class, we introduce as a second method the hybrid adversarial networks (HAN). Its generative model receives a random vector as input and its training is based on generative adversarial networks (GAN). To assess the performance of BL, we perform experiments using several architectures with fully and convolutional layers, with and without bias. Experimental results show that both methods improve robustness to white noise static and adversarial examples, and even increase accuracy, but have different behavior depending on the architecture and task, being more beneficial to use the one or the other. Nevertheless, HAN using a convolutional architecture with batch normalization presents outstanding robustness, reaching state-of-the-art accuracy on adversarial examples of hand-written digits.

  • 2 authors
·
May 21, 2018