arXiv subjects

Linfeng Zhang

Publications and source records attributed to Linfeng Zhang.

At least 199 records · Page 11Linked to original sources

arXiv2025

Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction Modeling

Organic reaction, the foundation of modern chemical industry, is crucial for new material development and drug discovery. However, deciphering reaction mechanisms and modeling multi-molecular relationships remain formidable challenges due to the complexity of molecular dynamics. While several state-of-the-art models like Uni-Mol2 have revolutionized single-molecular representation learning, their extension to multi-molecular systems, where chemical reactions inherently occur, has been underexplored. This paper introduces Uni-Mol3, a novel deep learning framework that employs a hierarchical pipeline for multi-molecular reaction modeling. At its core, Uni-Mol3 adopts a multi-scale molecular tokenizer (Mol-Tokenizer) that encodes 3D structures of molecules and other features into discrete tokens, creating a 3D-aware molecular language. The framework innovatively combines two pre-training stages: molecular pre-training to learn the molecular grammars and reaction pre-training to capture fundamental reaction principles, forming a progressive learning paradigm from single- to multi-molecular systems. With prompt-aware downstream fine-tuning, Uni-Mol3 demonstrates exceptional performance in diverse organic reaction tasks and supports multi-task prediction with strong generalizability. Experimental results across 10 datasets spanning 4 downstream tasks show that Uni-Mol3 outperforms existing methods, validating its effectiveness in modeling complex organic reactions. This work not only ushers in an alternative paradigm for multi-molecular computational modeling but also charts a course for intelligent organic reaction by bridging molecular representation with reaction mechanism understanding.

physics.chem-ph↗

arXiv2025

From Reusing to Forecasting: Accelerating Diffusion Models with TaylorSeers

Diffusion Transformers (DiT) have revolutionized high-fidelity image and video synthesis, yet their computational demands remain prohibitive for real-time applications. To solve this problem, feature caching has been proposed to accelerate diffusion models by caching the features in the previous timesteps and then reusing them in the following timesteps. However, at timesteps with significant intervals, the feature similarity in diffusion models decreases substantially, leading to a pronounced increase in errors introduced by feature caching, significantly harming the generation quality. To solve this problem, we propose TaylorSeer, which firstly shows that features of diffusion models at future timesteps can be predicted based on their values at previous timesteps. Based on the fact that features change slowly and continuously across timesteps, TaylorSeer employs a differential method to approximate the higher-order derivatives of features and predict features in future timesteps with Taylor series expansion. Extensive experiments demonstrate its significant effectiveness in both image and video synthesis, especially in high acceleration ratios. For instance, it achieves an almost lossless acceleration of 4.99$\times$ on FLUX and 5.00$\times$ on HunyuanVideo without additional training. On DiT, it achieves $3.41$ lower FID compared with previous SOTA at $4.53$$\times$ acceleration. %Our code is provided in the supplementary materials and will be made publicly available on GitHub. Our codes have been released in Github:https://github.com/Shenyi-Z/TaylorSeer

cs.CV↗

arXiv2025

OpenBreastUS: Benchmarking Neural Operators for Wave Imaging Using Breast Ultrasound Computed Tomography

Accurate and efficient simulation of wave equations is crucial in computational wave imaging applications, such as ultrasound computed tomography (USCT), which reconstructs tissue material properties from observed scattered waves. Traditional numerical solvers for wave equations are computationally intensive and often unstable, limiting their practical applications for quasi-real-time image reconstruction. Neural operators offer an innovative approach by accelerating PDE solving using neural networks; however, their effectiveness in realistic imaging is limited because existing datasets oversimplify real-world complexity. In this paper, we present OpenBreastUS, a large-scale wave equation dataset designed to bridge the gap between theoretical equations and practical imaging applications. OpenBreastUS includes 8,000 anatomically realistic human breast phantoms and over 16 million frequency-domain wave simulations using real USCT configurations. It enables a comprehensive benchmarking of popular neural operators for both forward simulation and inverse imaging tasks, allowing analysis of their performance, scalability, and generalization capabilities. By offering a realistic and extensive dataset, OpenBreastUS not only serves as a platform for developing innovative neural PDE solvers but also facilitates their deployment in real-world medical imaging problems. For the first time, we demonstrate efficient in vivo imaging of the human breast using neural operator solvers.

cs.CV↗

arXiv2025

Deep Learning Accelerated Quantum Transport Simulations in Nanoelectronics: From Break Junctions to Field-Effect Transistors

Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present DeePTB-NEGF, an integrated framework combining deep learning tight-binding Hamiltonian prediction with non-equilibrium Green's Function methodology to enable accurate quantum transport simulations in open boundary conditions with 2-3 orders of magnitude acceleration. We demonstrate DeePTB-NEGF through two challenging applications: comprehensive break junction simulations with over $10^4$ snapshots, showing excellent agreement with experimental conductance histograms; and carbon nanotube field-effect transistors (CNT-FET) at experimental dimensions, reproducing measured transfer characteristics for a 41 nm channel CNT-FET ($\sim 8000$ atoms, $3\times10^4$ orbitals) and predicting zero-bias transmission spectra for a 180 nm CNT ($\sim 3\times 10^4$ atoms, $10^5$ orbitals), showcasing the framework's capability for large-scale device simulations. Our systematic studies across varying geometries confirm the necessity of simulating realistic experimental structures for precise predictions. DeePTB-NEGF bridges the longstanding gap between first-principles accuracy and computational efficiency, providing a scalable tool for high-throughput and large-scale quantum transport simulations that enables previously inaccessible nanoscale device investigations.

cond-mat.mes-hall↗

arXiv2025

SynBridge: Bridging Reaction States via Discrete Flow for Bidirectional Reaction Prediction

The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pairs. These changes are inherently discrete and abrupt in the physical world, such as alterations in the charge states of atoms or the formation and breaking of chemical bonds. To model the transition of states, we propose SynBridge, a bidirectional flow-based generative model to achieve multi-task reaction prediction. By leveraging a graph-to-graph transformer network architecture and discrete flow bridges between any two discrete distributions, SynBridge captures bidirectional chemical transformations between graphs of reactants and products through the bonds' and atoms' discrete states. We further demonstrate the effectiveness of our method through extensive experiments on three benchmark datasets (USPTO-50K, USPTO-MIT, Pistachio), achieving state-of-the-art performance in both forward and retrosynthesis tasks. Our ablation studies and noise scheduling analysis reveal the benefits of structured diffusion over discrete spaces for reaction prediction.

cs.LG↗

arXiv2025

Unlocking Speech Instruction Data Potential with Query Rewriting

End-to-end Large Speech Language Models~(\textbf{LSLMs}) demonstrate strong potential in response latency and speech comprehension capabilities, showcasing general intelligence across speech understanding tasks. However, the ability to follow speech instructions has not been fully realized due to the lack of datasets and heavily biased training tasks. Leveraging the rich ASR datasets, previous approaches have used Large Language Models~(\textbf{LLMs}) to continue the linguistic information of speech to construct speech instruction datasets. Yet, due to the gap between LLM-generated results and real human responses, the continuation methods further amplify these shortcomings. Given the high costs of collecting and annotating speech instruction datasets by humans, using speech synthesis to construct large-scale speech instruction datasets has become a balanced and robust alternative. Although modern Text-To-Speech~(\textbf{TTS}) models have achieved near-human-level synthesis quality, it is challenging to appropriately convert out-of-distribution text instruction to speech due to the limitations of the training data distribution in TTS models. To address this issue, we propose a query rewriting framework with multi-LLM knowledge fusion, employing multiple agents to annotate and validate the synthesized speech, making it possible to construct high-quality speech instruction datasets without relying on human annotation. Experiments show that this method can transform text instructions into distributions more suitable for TTS models for speech synthesis through zero-shot rewriting, increasing data usability from 72\% to 93\%. It also demonstrates unique advantages in rewriting tasks that require complex knowledge and context-related abilities.

cs.AI↗

arXiv2025

SkipVAR: Accelerating Visual Autoregressive Modeling via Adaptive Frequency-Aware Skipping

Recent studies on Visual Autoregressive (VAR) models have highlighted that high-frequency components, or later steps, in the generation process contribute disproportionately to inference latency. However, the underlying computational redundancy involved in these steps has yet to be thoroughly investigated. In this paper, we conduct an in-depth analysis of the VAR inference process and identify two primary sources of inefficiency: step redundancy and unconditional branch redundancy. To address step redundancy, we propose an automatic step-skipping strategy that selectively omits unnecessary generation steps to improve efficiency. For unconditional branch redundancy, we observe that the information gap between the conditional and unconditional branches is minimal. Leveraging this insight, we introduce unconditional branch replacement, a technique that bypasses the unconditional branch to reduce computational cost. Notably, we observe that the effectiveness of acceleration strategies varies significantly across different samples. Motivated by this, we propose SkipVAR, a sample-adaptive framework that leverages frequency information to dynamically select the most suitable acceleration strategy for each instance. To evaluate the role of high-frequency information, we introduce high-variation benchmark datasets that test model sensitivity to fine details. Extensive experiments show SkipVAR achieves over 0.88 average SSIM with up to 1.81x overall acceleration and 2.62x speedup on the GenEval benchmark, maintaining model quality. These results confirm the effectiveness of frequency-aware, training-free adaptive acceleration for scalable autoregressive image generation. Our code is available at https://github.com/fakerone-li/SkipVAR and has been publicly released.

cs.CV↗

arXiv2025

SciMaster: Towards General-Purpose Scientific AI Agents, Part I. X-Master as Foundation: Can We Lead on Humanity's Last Exam?

The rapid advancements of AI agents have ignited the long-held ambition of leveraging them to accelerate scientific discovery. Achieving this goal requires a deep understanding of the frontiers of human knowledge. As such, Humanity's Last Exam (HLE) provides an exceptionally challenging touchstone for evaluating scientific AI agents. In this work, we aim to construct the foundational architecture for general-purpose agents and validate the capabilities through leading performance on HLE. To achieve this, we introduce X-Master, a tool-augmented reasoning agent designed to emulate human researchers by interacting flexibly with external tools during its reasoning process. This agent, guided by the conceptualization of code as an interaction language, can flexibly leverage built-in Python libraries and our customized tools to augment the reasoning. We further scale its capabilities through X-Masters, a scattered-and-stacked agentic workflow that systematically enhances breadth and depth of reasoning. Our open-source solution, X-Masters, sets a new state-of-the-art record on HLE with a score of 32.1%, surpassing OpenAI's and Google's Deep Research (26.6% and 26.9%) and becoming the first to exceed the 30% threshold. This work allows us to gain a deeper understanding of complex task-solving and accumulates valuable experience that can inform future advancements, guiding subsequent model training.

cs.AI↗

arXiv2025

Deep variational free energy prediction of dense hydrogen solid at 1200K

We perform deep variational free energy calculations to investigate the dense hydrogen system at 1200 K and high pressures. In this computational framework, neural networks are used to model the free energy through the proton Boltzmann distribution and the electron wavefunction. By directly minimizing the free energy, our results reveal the emergence of a crystalline order associated with the center of mass of hydrogen molecules at approximately 180 GPa. This transition from atomic liquid to a molecular solid is marked by discontinuities in both the pressure and thermal entropy. Additionally, we discuss the broader implications and limitations of these findings in the context of recent studies of dense hydrogen under similar conditions.

physics.comp-ph↗

arXiv2025

TACTIC: Translation Agents with Cognitive-Theoretic Interactive Collaboration

Machine translation has long been a central task in natural language processing. With the rapid advancement of large language models (LLMs), there has been remarkable progress in translation quality. However, fully realizing the translation potential of LLMs remains an open challenge. Recent studies have explored multi-agent systems to decompose complex translation tasks into collaborative subtasks, showing initial promise in enhancing translation quality through agent cooperation and specialization. Nevertheless, existing multi-agent translation frameworks largely neglect foundational insights from cognitive translation studies. These insights emphasize how human translators employ different cognitive strategies, such as balancing literal and free translation, refining expressions based on context, and iteratively evaluating outputs. To address this limitation, we propose a cognitively informed multi-agent framework called TACTIC, which stands for T ranslation A gents with Cognitive- T heoretic Interactive Collaboration. The framework comprises six functionally distinct agents that mirror key cognitive processes observed in human translation behavior. These include agents for drafting, refinement, evaluation, scoring, context reasoning, and external knowledge gathering. By simulating an interactive and theory-grounded translation workflow, TACTIC effectively leverages the full capacity of LLMs for high-quality translation. Experimental results on diverse language pairs from the FLORES-200 and WMT24 benchmarks show that our method consistently achieves state-of-the-art performance. Using DeepSeek-V3 as the base model, TACTIC surpasses GPT-4.1 by an average of +0.6 XCOMET and +1.18 COMETKIWI-23. Compared to DeepSeek-R1, it further improves by +0.84 XCOMET and +2.99 COMETKIWI-23. Code is available at https://github.com/weiyali126/TACTIC.

cs.CL↗

arXiv2025

EfficientVLA: Training-Free Acceleration and Compression for Vision-Language-Action Models

Vision-Language-Action (VLA) models, particularly diffusion-based architectures, demonstrate transformative potential for embodied intelligence but are severely hampered by high computational and memory demands stemming from extensive inherent and inference-time redundancies. While existing acceleration efforts often target isolated inefficiencies, such piecemeal solutions typically fail to holistically address the varied computational and memory bottlenecks across the entire VLA pipeline, thereby limiting practical deployability. We introduce EfficientVLA, a structured and training-free inference acceleration framework that systematically eliminates these barriers by cohesively exploiting multifaceted redundancies. EfficientVLA synergistically integrates three targeted strategies: (1) pruning of functionally inconsequential layers from the language module, guided by an analysis of inter-layer redundancies; (2) optimizing the visual processing pathway through a task-aware strategy that selects a compact, diverse set of visual tokens, balancing task-criticality with informational coverage; and (3) alleviating temporal computational redundancy within the iterative diffusion-based action head by strategically caching and reusing key intermediate features. We apply our method to a standard VLA model CogACT, yielding a 1.93X inference speedup and reduces FLOPs to 28.9%, with only a 0.6% success rate drop in the SIMPLER benchmark.

cs.CV↗

arXiv2025

Not All Samples Should Be Utilized Equally: Towards Understanding and Improving Dataset Distillation

Dataset Distillation (DD) aims to synthesize a small dataset capable of performing comparably to the original dataset. Despite the success of numerous DD methods, theoretical exploration of this area remains unaddressed. In this paper, we take an initial step towards understanding various matching-based DD methods from the perspective of sample difficulty. We begin by empirically examining sample difficulty, measured by gradient norm, and observe that different matching-based methods roughly correspond to specific difficulty tendencies. We then extend the neural scaling laws of data pruning to DD to theoretically explain these matching-based methods. Our findings suggest that prioritizing the synthesis of easier samples from the original dataset can enhance the quality of distilled datasets, especially in low IPC (image-per-class) settings. Based on our empirical observations and theoretical analysis, we introduce the Sample Difficulty Correction (SDC) approach, designed to predominantly generate easier samples to achieve higher dataset quality. Our SDC can be seamlessly integrated into existing methods as a plugin with minimal code adjustments. Experimental results demonstrate that adding SDC generates higher-quality distilled datasets across 7 distillation methods and 6 datasets.

cs.CV↗

arXiv2025

Stop Looking for Important Tokens in Multimodal Language Models: Duplication Matters More

Vision tokens in multimodal large language models often dominate huge computational overhead due to their excessive length compared to linguistic modality. Abundant recent methods aim to solve this problem with token pruning, which first defines an importance criterion for tokens and then prunes the unimportant vision tokens during inference. However, in this paper, we show that the importance is not an ideal indicator to decide whether a token should be pruned. Surprisingly, it usually results in inferior performance than random token pruning and leading to incompatibility to efficient attention computation operators.Instead, we propose DART (Duplication-Aware Reduction of Tokens), which prunes tokens based on its duplication with other tokens, leading to significant and training-free acceleration. Concretely, DART selects a small subset of pivot tokens and then retains the tokens with low duplication to the pivots, ensuring minimal information loss during token pruning. Experiments demonstrate that DART can prune 88.9% vision tokens while maintaining comparable performance, leading to a 1.99$\times$ and 2.99$\times$ speed-up in total time and prefilling stage, respectively, with good compatibility to efficient attention operators. Our codes are available at https://github.com/ZichenWen1/DART.

cs.CL↗

arXiv2025

Data Whisperer: Efficient Data Selection for Task-Specific LLM Fine-Tuning via Few-Shot In-Context Learning

Fine-tuning large language models (LLMs) on task-specific data is essential for their effective deployment. As dataset sizes grow, efficiently selecting optimal subsets for training becomes crucial to balancing performance and computational costs. Traditional data selection methods often require fine-tuning a scoring model on the target dataset, which is time-consuming and resource-intensive, or rely on heuristics that fail to fully leverage the model's predictive capabilities. To address these challenges, we propose Data Whisperer, an efficient, training-free, attention-based method that leverages few-shot in-context learning with the model to be fine-tuned. Comprehensive evaluations were conducted on both raw and synthetic datasets across diverse tasks and models. Notably, Data Whisperer achieves superior performance compared to the full GSM8K dataset on the Llama-3-8B-Instruct model, using just 10% of the data, and outperforms existing methods with a 3.1-point improvement and a 7.4$\times$ speedup. The code is available at https://github.com/gszfwsb/Data-Whisperer.

cs.CL↗

arXiv2025

Reasoning Like an Economist: Post-Training on Economic Problems Induces Strategic Generalization in LLMs

Directly training Large Language Models (LLMs) for Multi-Agent Systems (MAS) remains challenging due to intricate reward modeling, dynamic agent interactions, and demanding generalization requirements. This paper explores whether post-training techniques, specifically Supervised Fine-Tuning (SFT) and Reinforcement Learning with Verifiable Rewards (RLVR), can effectively $\textit{generalize}$ to multi-agent scenarios. We use economic reasoning as a testbed, leveraging its strong foundations in mathematics and game theory, its demand for structured analytical reasoning, and its relevance to real-world applications such as market design, resource allocation, and policy analysis. We introduce $\textbf{Recon}$ ($\textbf{R}$easoning like an $\textbf{ECON}$omist), a 7B-parameter open-source LLM post-trained on a hand-curated dataset of 2,100 high-quality economic reasoning problems. Comprehensive evaluation on economic reasoning benchmarks and multi-agent games reveals clear improvements in structured reasoning and economic rationality. These results underscore the promise of domain-aligned post-training for enhancing reasoning and agent alignment, shedding light on the roles of SFT and RL in shaping model behavior. Code is available at https://github.com/MasterZhou1/Recon .

cs.AI↗

arXiv2025

Token Pruning in Multimodal Large Language Models: Are We Solving the Right Problem?

Multimodal large language models (MLLMs) have shown remarkable performance for cross-modal understanding and generation, yet still suffer from severe inference costs. Recently, abundant works have been proposed to solve this problem with token pruning, which identifies the redundant tokens in MLLMs and then prunes them to reduce the computation and KV storage costs, leading to significant acceleration without training. While these methods claim efficiency gains, critical questions about their fundamental design and evaluation remain unanswered: Why do many existing approaches underperform even compared to naive random token selection? Are attention-based scoring sufficient for reliably identifying redundant tokens? Is language information really helpful during token pruning? What makes a good trade-off between token importance and duplication? Are current evaluation protocols comprehensive and unbiased? The ignorance of previous research on these problems hinders the long-term development of token pruning. In this paper, we answer these questions one by one, providing insights into the design of future token pruning methods.

cs.CL↗

arXiv2025

MLLMs are Deeply Affected by Modality Bias

Recent advances in Multimodal Large Language Models (MLLMs) have shown promising results in integrating diverse modalities such as texts and images. MLLMs are heavily influenced by modality bias, often relying on language while under-utilizing other modalities like visual inputs. This position paper argues that MLLMs are deeply affected by modality bias. Firstly, we diagnose the current state of modality bias, highlighting its manifestations across various tasks. Secondly, we propose a systematic research road-map related to modality bias in MLLMs. Thirdly, we identify key factors of modality bias in MLLMs and offer actionable suggestions for future research to mitigate it. To substantiate these findings, we conduct experiments that demonstrate the influence of each factor: 1. Data Characteristics: Language data is compact and abstract, while visual data is redundant and complex, creating an inherent imbalance in learning dynamics. 2. Imbalanced Backbone Capabilities: The dominance of pretrained language models in MLLMs leads to overreliance on language and neglect of visual information. 3. Training Objectives: Current objectives often fail to promote balanced cross-modal alignment, resulting in shortcut learning biased toward language. These findings highlight the need for balanced training strategies and model architectures to better integrate multiple modalities in MLLMs. We call for interdisciplinary efforts to tackle these challenges and drive innovation in MLLM research. Our work provides a fresh perspective on modality bias in MLLMs and offers insights for developing more robust and generalizable multimodal systems-advancing progress toward Artificial General Intelligence.

cs.AI↗

arXiv2025

Learning Robust Anymodal Segmentor with Unimodal and Cross-modal Distillation

Simultaneously using multimodal inputs from multiple sensors to train segmentors is intuitively advantageous but practically challenging. A key challenge is unimodal bias, where multimodal segmentors over rely on certain modalities, causing performance drops when others are missing, common in real world applications. To this end, we develop the first framework for learning robust segmentor that can handle any combinations of visual modalities. Specifically, we first introduce a parallel multimodal learning strategy for learning a strong teacher. The cross-modal and unimodal distillation is then achieved in the multi scale representation space by transferring the feature level knowledge from multimodal to anymodal segmentors, aiming at addressing the unimodal bias and avoiding over-reliance on specific modalities. Moreover, a prediction level modality agnostic semantic distillation is proposed to achieve semantic knowledge transferring for segmentation. Extensive experiments on both synthetic and real-world multi-sensor benchmarks demonstrate that our method achieves superior performance.

cs.CV↗