Daily Papers

Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential Attachment-based Fragment Embedding (SAFE), a novel line notation for chemical structures. SAFE reimagines SMILES strings as an unordered sequence of interconnected fragment blocks while maintaining full compatibility with existing SMILES parsers. It streamlines complex generative tasks, including scaffold decoration, fragment linking, polymer generation, and scaffold hopping, while facilitating autoregressive generation for fragment-constrained design, thereby eliminating the need for intricate decoding or graph-based models. We demonstrate the effectiveness of SAFE by training an 87-million-parameter GPT2-like model on a dataset containing 1.1 billion SAFE representations. Through extensive experimentation, we show that our SAFE-GPT model exhibits versatile and robust optimization performance. SAFE opens up new avenues for the rapid exploration of chemical space under various constraints, promising breakthroughs in AI-driven molecular design.

Workbook-scale spreadsheet understanding is increasingly important for language-model-based data analysis agents, but remains challenging because relevant information is often distributed across multiple sheets with heterogeneous schemas, layouts, and implicit relationships. Existing retrieval-augmented approaches typically decompose spreadsheets into rows, columns, or blocks to improve scalability; however, such chunk-centric representations can fragment worksheets into isolated text spans and weaken global sheet-level semantics. We propose Sheet As Token (SAT), a graph-enhanced framework that treats each worksheet as a unified semantic unit for multi-sheet spreadsheet retrieval. SAT serializes sparse schema-aware features, including sheet name, shape, and column headers, and encodes each worksheet into a compact dense token. Given a query, SAT retrieves candidates with a BGE-initialized Sheet Encoder and refines them with a gated relational GNN. In strict full-corpus evaluation, SAT reaches 0.9173 NDCG@5 on IndustryTab-614 and 0.9222 on IndustryTab-1K, relative improvements of 44.6% and 46.7% over zero-shot BGE RAG, respectively. SAT therefore improves both retrieval accuracy and serving efficiency: on IndustryTab-1K, it exceeds a Qwen3.5-9B RAG reranker by 12.5% while reducing online latency from 2.61 s to 9.24 ms, approximately 283X faster. These results show that SAT provides accurate and latency-efficient retrieval in the evaluated fixed-corpus setting. Code and data are available at https://github.com/SHITIANYU-hue/SheetasToken .

We tackle the image reassembly problem with wide space between the fragments, in such a way that the patterns and colors continuity is mostly unusable. The spacing emulates the erosion of which the archaeological fragments suffer. We crop-square the fragments borders to compel our algorithm to learn from the content of the fragments. We also complicate the image reassembly by removing fragments and adding pieces from other sources. We use a two-step method to obtain the reassemblies: 1) a neural network predicts the positions of the fragments despite the gaps between them; 2) a graph that leads to the best reassemblies is made from these predictions. In this paper, we notably investigate the effect of branch-cut in the graph of reassemblies. We also provide a comparison with the literature, solve complex images reassemblies, explore at length the dataset, and propose a new metric that suits its specificities. Keywords: image reassembly, jigsaw puzzle, deep learning, graph, branch-cut, cultural heritage

We introduce FragAtlas-62M, a specialized foundation model trained on the largest fragment dataset to date. Built on the complete ZINC-22 fragment subset comprising over 62 million molecules, it achieves unprecedented coverage of fragment chemical space. Our GPT-2 based model (42.7M parameters) generates 99.90% chemically valid fragments. Validation across 12 descriptors and three fingerprint methods shows generated fragments closely match the training distribution (all effect sizes < 0.4). The model retains 53.6% of known ZINC fragments while producing 22% novel structures with practical relevance. We release FragAtlas-62M with training code, preprocessed data, documentation, and model weights to accelerate adoption.

We present BLOCK, an open-source bi-stage character-to-skin pipeline that generates pixel-perfect Minecraft skins from arbitrary character concepts. BLOCK decomposes the problem into (i) a 3D preview synthesis stage driven by a large multimodal model (MLLM) with a carefully designed prompt-and-reference template, producing a consistent dual-panel (front/back) oblique-view Minecraft-style preview; and (ii) a skin decoding stage based on a fine-tuned FLUX.2 model that translates the preview into a skin atlas image. We further propose EvolveLoRA, a progressive LoRA curriculum (text-to-image rightarrow image-to-image rightarrow preview-to-skin) that initializes each phase from the previous adapter to improve stability and efficiency. BLOCK is released with all prompt templates and fine-tuned weights to support reproducible character-to-skin generation.

Pairwise compatibility calculation is at the core of most fragments-reconstruction algorithms, in particular those designed to solve different types of the jigsaw puzzle problem. However, most existing approaches fail, or aren't designed to deal with fragments of realistic geometric properties one encounters in real-life puzzles. And in all other cases, compatibility methods rely strongly on the restricted shapes of the fragments. In this paper, we propose an efficient hybrid (geometric and pictorial) approach for computing the optimal alignment for pairs of fragments, without any assumptions about their shapes, dimensions, or pictorial content. We introduce a new image fragments dataset generated via a novel method for image fragmentation and a formal erosion model that mimics real-world archaeological erosion, along with evaluation metrics for the compatibility task. We then embed our proposed compatibility into an archaeological puzzle-solving framework and demonstrate state-of-the-art neighborhood-level precision and recall on the RePAIR 2D dataset, directly reflecting compatibility performance improvements.

3D fragment reassembly aims to recover the rigid poses of unordered fragment point clouds or meshes in a common object coordinate system to reconstruct the complete shape. The problem becomes particularly challenging as the number of fragments grows, since the target shape is unknown and fragments provide weak semantic cues. Existing end-to-end approaches are prone to cascading failures due to unreliable contact reasoning, most notably inaccurate fragment adjacencies. To address this, we propose Structure-Aware Reassembly (SARe), a generative framework with SARe-Gen for Euclidean-space assembly generation and SARe-Refine for inference-time refinement, with explicit contact modeling. SARe-Gen jointly predicts fracture-surface token probabilities and an inter-fragment contact graph to localize contact regions and infer candidate adjacencies. It adopts a query-point-based conditioning scheme and extracts aligned local geometric tokens at query locations from a frozen geometry encoder, yielding queryable structural representations without additional structural pretraining. We further introduce an inference-time refinement stage, SARe-Refine. By verifying candidate contact edges with geometric-consistency checks, it selects reliable substructures and resamples the remaining uncertain regions while keeping verified parts fixed, leading to more stable and consistent assemblies in the many-fragment regime. We evaluate SARe across three settings, including synthetic fractures, simulated fractures from scanned real objects, and real physically fractured scans. The results demonstrate state-of-the-art performance, with more graceful degradation and higher success rates as the fragment count increases in challenging large-scale reassembly.

Jigsaw puzzle solving has been an increasingly popular task in the computer vision research community. Recent works have utilized cutting-edge architectures and computational approaches to reassemble groups of pieces into a coherent image, while achieving increasingly good results on well established datasets. However, most of these approaches share a common, restricting setting: operating solely on strictly square puzzle pieces. In this work, we introduce GAP, a set of novel jigsaw puzzles datasets containing synthetic, heavily eroded pieces of unrestricted shapes, generated by a learned distribution of real-world archaeological fragments. We also introduce PuzzleFlow, a novel ViT and Flow-Matching based framework for jigsaw puzzle solving, capable of handling complex puzzle pieces and demonstrating superior performance on GAP when compared to both classic and recent prominent works in this domain.

The growth rate of Av(1324) is the last unknown Stanley-Wilf limit of a length-four pattern. Since 2020 the best rigorous lower bound has been the 10.271012 of Bevan, Brignall, Elvey Price and Pantone; we raise it to 10.412263. Their construction lays 1324-avoiders along an infinite staircase of two-cell blocks alternating with single connecting cells, and forbids a 1324 by a local condition on how the points of a block interleave with the components of the cell beside it. Certain points of a block, its leaves, may be exempted from that condition. They exempt them on one axis only, and report that they could not count the possibilities when both are exempted. This paper exempts them on both axes and counts the result. The second relaxation is their own argument read in the other axis, and the Harris correlation inequality bounds the joint count below by the product of the two counts taken separately, at the cost of one factor of the component generating function.

Block attention, which processes the input as separate blocks that cannot attend to one another, offers significant potential to improve KV cache reuse in long-context scenarios such as Retrieval-Augmented Generation (RAG). However, its broader application is hindered by two key challenges: the difficulty of segmenting input text into meaningful, self-contained blocks, and the inefficiency of existing block fine-tuning methods that risk degrading performance. To address these, we first construct SemanticSeg, a large and diverse semantic segmentation dataset containing over 30k instances across 16 categories-including books, code, web text, and conversations with text lengths ranging from 2k to 32k. Using this dataset, we train a lightweight segmenter to automatically partition text into human-instinct-aligned blocks with controllable granularity. Second, we propose block distillation, a training framework that is more efficient than block fine-tuning, which uses a frozen full-attention teacher model to guide the block-attention student. This framework integrates three novel components: block sink tokens to mitigate information loss at block boundaries, block dropout to leverage training signals from all blocks, and token-level loss weighting to focus learning on block-attention-sensitive tokens. Experiments across multiple models and benchmarks demonstrate that our segmenter outperforms heuristic and statistical baselines, and block distillation achieves near-full-attention performance under block attention, establishing a practical and scalable pathway for deploying block attention.

Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fragments of interest to obtain chemically-relevant candidate drug molecules. In this work, we propose DiffLinker, an E(3)-equivariant 3D-conditional diffusion model for molecular linker design. Given a set of disconnected fragments, our model places missing atoms in between and designs a molecule incorporating all the initial fragments. Unlike previous approaches that are only able to connect pairs of molecular fragments, our method can link an arbitrary number of fragments. Additionally, the model automatically determines the number of atoms in the linker and its attachment points to the input fragments. We demonstrate that DiffLinker outperforms other methods on the standard datasets generating more diverse and synthetically-accessible molecules. Besides, we experimentally test our method in real-world applications, showing that it can successfully generate valid linkers conditioned on target protein pockets.

Generating long-form content, such as minute-long videos and extended texts, is increasingly important for modern generative models. Block diffusion improves inference efficiency via KV caching and block-wise causal inference and has been widely adopted in diffusion language models and video generation. However, in long-context settings, block diffusion still incurs substantial overhead from repeatedly computing attention over a growing KV cache. We identify an underexplored property of block diffusion: cross-step redundancy of attention within a block. Our analysis shows that attention outputs from tokens outside the current block remain largely stable across diffusion steps, while block-internal attention varies significantly. Based on this observation, we propose FlashBlock, a cached block-external attention mechanism that reuses stable attention output, reducing attention computation and KV cache access without modifying the diffusion process. Moreover, FlashBlock is orthogonal to sparse attention and can be combined as a complementary residual reuse strategy, substantially improving model accuracy under aggressive sparsification. Experiments on diffusion language models and video generation demonstrate up to 1.44times higher token throughput and up to 1.6times reduction in attention time, with negligible impact on generation quality. Project page: https://caesarhhh.github.io/FlashBlock/.

Drug discovery is a complex process that involves multiple scenarios and stages, such as fragment-constrained molecule generation, hit generation and lead optimization. However, existing molecular generative models can only tackle one or two of these scenarios and lack the flexibility to address various aspects of the drug discovery pipeline. In this paper, we present Generalist Molecular generative model (GenMol), a versatile framework that addresses these limitations by applying discrete diffusion to the Sequential Attachment-based Fragment Embedding (SAFE) molecular representation. GenMol generates SAFE sequences through non-autoregressive bidirectional parallel decoding, thereby allowing utilization of a molecular context that does not rely on the specific token ordering and enhanced computational efficiency. Moreover, under the discrete diffusion framework, we introduce fragment remasking, a strategy that optimizes molecules by replacing fragments with masked tokens and regenerating them, enabling effective exploration of chemical space. GenMol significantly outperforms the previous GPT-based model trained on SAFE representations in de novo generation and fragment-constrained generation, and achieves state-of-the-art performance in goal-directed hit generation and lead optimization. These experimental results demonstrate that GenMol can tackle a wide range of drug discovery tasks, providing a unified and versatile approach for molecular design.

We present MeshSegmenter, a simple yet effective framework designed for zero-shot 3D semantic segmentation. This model successfully extends the powerful capabilities of 2D segmentation models to 3D meshes, delivering accurate 3D segmentation across diverse meshes and segment descriptions. Specifically, our model leverages the Segment Anything Model (SAM) model to segment the target regions from images rendered from the 3D shape. In light of the importance of the texture for segmentation, we also leverage the pretrained stable diffusion model to generate images with textures from 3D shape, and leverage SAM to segment the target regions from images with textures. Textures supplement the shape for segmentation and facilitate accurate 3D segmentation even in geometrically non-prominent areas, such as segmenting a car door within a car mesh. To achieve the 3D segments, we render 2D images from different views and conduct segmentation for both textured and untextured images. Lastly, we develop a multi-view revoting scheme that integrates 2D segmentation results and confidence scores from various views onto the 3D mesh, ensuring the 3D consistency of segmentation results and eliminating inaccuracies from specific perspectives. Through these innovations, MeshSegmenter offers stable and reliable 3D segmentation results both quantitatively and qualitatively, highlighting its potential as a transformative tool in the field of 3D zero-shot segmentation. The code is available at https://github.com/zimingzhong/MeshSegmenter.

Fragmentation is a routine part of communication in 6LoWPAN-based IoT networks, designed to accommodate small frame sizes on constrained wireless links. However, this process introduces a critical vulnerability fragments are typically stored and processed before their legitimacy is confirmed, allowing attackers to exploit this gap with minimal effort. In this work, we explore a defense strategy that takes a more adaptive, behavior-aware approach to this problem. Our system, called Predictive-CSM, introduces a combination of two lightweight mechanisms. The first tracks how each node behaves over time, rewarding consistent and successful interactions while quickly penalizing suspicious or failing patterns. The second checks the integrity of packet fragments using a chained hash, allowing incomplete or manipulated sequences to be caught early, before they can occupy memory or waste processing time. We put this system to the test using a set of targeted attack simulations, including early fragment injection, replayed headers, and flooding with fake data. Across all scenarios, Predictive CSM preserved network delivery and maintained energy efficiency, even under pressure. Rather than relying on heavyweight cryptography or rigid filters, this approach allows constrained de vices to adapt their defenses in real time based on what they observe, not just what they're told. In that way, it offers a step forward for securing fragmented communication in real world IoT systems

The contour estimation of transparent fragments is very important for autonomous reassembly, especially in the fields of precision optical instrument repair, cultural relic restoration, and identification of other precious device broken accidents. Different from general intact transparent objects, the contour estimation of transparent fragments face greater challenges due to strict optical properties, irregular shapes and edges. To address this issue, a general transparent fragments contour estimation framework based on visual-tactile fusion is proposed in this paper. First, we construct the transparent fragment dataset named TransFrag27K, which includes a multiscene synthetic data of broken fragments from multiple types of transparent objects, and a scalable synthetic data generation pipeline. Secondly, we propose a visual grasping position detection network named TransFragNet to identify, locate and segment the sampling grasping position. And, we use a two-finger gripper with Gelsight Mini sensors to obtain reconstructed tactile information of the lateral edge of the fragments. By fusing this tactile information with visual cues, a visual-tactile fusion material classifier is proposed. Inspired by the way humans estimate a fragment's contour combining vision and touch, we introduce a general transparent fragment contour estimation framework based on visual-tactile fusion, demonstrates strong performance in real-world validation. Finally, a multi-dimensional similarity metrics based contour matching and reassembly algorithm is proposed, providing a reproducible benchmark for evaluating visual-tactile contour estimation and fragment reassembly. The experimental results demonstrate the validity of the proposed framework. The dataset and codes are available at https://github.com/Keithllin/Transparent-Fragments-Contour-Estimation.

The segmentation of pelvic fracture fragments in CT and X-ray images is crucial for trauma diagnosis, surgical planning, and intraoperative guidance. However, accurately and efficiently delineating the bone fragments remains a significant challenge due to complex anatomy and imaging limitations. The PENGWIN challenge, organized as a MICCAI 2024 satellite event, aimed to advance automated fracture segmentation by benchmarking state-of-the-art algorithms on these complex tasks. A diverse dataset of 150 CT scans was collected from multiple clinical centers, and a large set of simulated X-ray images was generated using the DeepDRR method. Final submissions from 16 teams worldwide were evaluated under a rigorous multi-metric testing scheme. The top-performing CT algorithm achieved an average fragment-wise intersection over union (IoU) of 0.930, demonstrating satisfactory accuracy. However, in the X-ray task, the best algorithm achieved an IoU of 0.774, which is promising but not yet sufficient for intra-operative decision-making, reflecting the inherent challenges of fragment overlap in projection imaging. Beyond the quantitative evaluation, the challenge revealed methodological diversity in algorithm design. Variations in instance representation, such as primary-secondary classification versus boundary-core separation, led to differing segmentation strategies. Despite promising results, the challenge also exposed inherent uncertainties in fragment definition, particularly in cases of incomplete fractures. These findings suggest that interactive segmentation approaches, integrating human decision-making with task-relevant information, may be essential for improving model reliability and clinical applicability.

Recent studies have highlighted their proficiency in some simple tasks like writing and coding through various reasoning strategies. However, LLM agents still struggle with tasks that require comprehensive planning, a process that challenges current models and remains a critical research issue. In this study, we concentrate on travel planning, a Multi-Phases planning problem, that involves multiple interconnected stages, such as outlining, information gathering, and planning, often characterized by the need to manage various constraints and uncertainties. Existing reasoning approaches have struggled to effectively address this complex task. Our research aims to address this challenge by developing a human-like planning framework for LLM agents, i.e., guiding the LLM agent to simulate various steps that humans take when solving Multi-Phases problems. Specifically, we implement several strategies to enable LLM agents to generate a coherent outline for each travel query, mirroring human planning patterns. Additionally, we integrate Strategy Block and Knowledge Block into our framework: Strategy Block facilitates information collection, while Knowledge Block provides essential information for detailed planning. Through our extensive experiments, we demonstrate that our framework significantly improves the planning capabilities of LLM agents, enabling them to tackle the travel planning task with improved efficiency and effectiveness. Our experimental results showcase the exceptional performance of the proposed framework; when combined with GPT-4-Turbo, it attains 10times the performance gains in comparison to the baseline framework deployed on GPT-4-Turbo.