Shufei Zhang

Junxian Li, Di Zhang, Xunzhi Wang et al. · mit

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be successfully handled by existing chemical LLMs. This brings a growing need for models capable of integrating multimodal information in the chemical domain. In this paper, we introduce \textbf{ChemVLM}, an open-source chemical multimodal large language model specifically designed for chemical applications. ChemVLM is trained on a carefully curated bilingual multimodal dataset that enhances its ability to understand both textual and visual chemical information, including molecular structures, reactions, and chemistry examination questions. We develop three datasets for comprehensive evaluation, tailored to Chemical Optical Character Recognition (OCR), Multimodal Chemical Reasoning (MMCR), and Multimodal Molecule Understanding tasks. We benchmark ChemVLM against a range of open-source and proprietary multimodal large language models on various tasks. Experimental results demonstrate that ChemVLM achieves competitive performance across all evaluated tasks. Our model can be found at https://huggingface.co/AI4Chem/ChemVLM-26B.

Yiheng Wang, Yixin Chen, Shuo Li et al.

We introduce SciEvalKit, a unified benchmarking toolkit designed to evaluate AI models for science across a broad range of scientific disciplines and task capabilities. Unlike general-purpose evaluation platforms, SciEvalKit focuses on the core competencies of scientific intelligence, including Scientific Multimodal Perception, Scientific Multimodal Reasoning, Scientific Multimodal Understanding, Scientific Symbolic Reasoning, Scientific Code Generation, Science Hypothesis Generation and Scientific Knowledge Understanding. It supports six major scientific domains, spanning from physics and chemistry to astronomy and materials science. SciEvalKit builds a foundation of expert-grade scientific benchmarks, curated from real-world, domain-specific datasets, ensuring that tasks reflect authentic scientific challenges. The toolkit features a flexible, extensible evaluation pipeline that enables batch evaluation across models and datasets, supports custom model and dataset integration, and provides transparent, reproducible, and comparable results. By bridging capability-based evaluation and disciplinary diversity, SciEvalKit offers a standardized yet customizable infrastructure to benchmark the next generation of scientific foundation models and intelligent agents. The toolkit is open-sourced and actively maintained to foster community-driven development and progress in AI4Science.

Wanghan Xu, Yuhao Zhou, Yifan Zhou et al.

Despite advances in scientific AI, a coherent framework for Scientific General Intelligence (SGI)-the ability to autonomously conceive, investigate, and reason across scientific domains-remains lacking. We present an operational SGI definition grounded in the Practical Inquiry Model (PIM: Deliberation, Conception, Action, Perception) and operationalize it via four scientist-aligned tasks: deep research, idea generation, dry/wet experiments, and experimental reasoning. SGI-Bench comprises over 1,000 expert-curated, cross-disciplinary samples inspired by Science's 125 Big Questions, enabling systematic evaluation of state-of-the-art LLMs. Results reveal gaps: low exact match (10--20%) in deep research despite step-level alignment; ideas lacking feasibility and detail; high code executability but low execution result accuracy in dry experiments; low sequence fidelity in wet protocols; and persistent multimodal comparative-reasoning challenges. We further introduce Test-Time Reinforcement Learning (TTRL), which optimizes retrieval-augmented novelty rewards at inference, enhancing hypothesis novelty without reference answer. Together, our PIM-grounded definition, workflow-centric benchmark, and empirical insights establish a foundation for AI systems that genuinely participate in scientific discovery.

Zeyu Xia, Jinzhe Ma, Congjie Zheng et al.

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic frameworks, enabling retrieval, reasoning, and tool use for complex scientific workflows. Here, we present a domain-specialized agent designed for reliable automation of first-principles materials computations. By embedding domain expertise, the agent ensures physically coherent multi-step workflows and consistently selects convergent, well-posed parameters, thereby enabling reliable end-to-end computational execution. A new benchmark of diverse computational tasks demonstrates that our system significantly outperforms standalone LLMs in both accuracy and robustness. This work establishes a verifiable foundation for autonomous computational experimentation and represents a key step toward fully automated scientific discovery.

Shiyang Feng, Runmin Ma, Xiangchao Yan et al.

We introduce InternAgent-1.5, a unified system designed for end-to-end scientific discovery across computational and empirical domains. The system is built on a structured architecture composed of three coordinated subsystems for generation, verification, and evolution. These subsystems are supported by foundational capabilities for deep research, solution optimization, and long horizon memory. The architecture allows InternAgent-1.5 to operate continuously across extended discovery cycles while maintaining coherent and improving behavior. It also enables the system to coordinate computational modeling and laboratory experimentation within a single unified system. We evaluate InternAgent-1.5 on scientific reasoning benchmarks such as GAIA, HLE, GPQA, and FrontierScience, and the system achieves leading performance that demonstrates strong foundational capabilities. Beyond these benchmarks, we further assess two categories of discovery tasks. In algorithm discovery tasks, InternAgent-1.5 autonomously designs competitive methods for core machine learning problems. In empirical discovery tasks, it executes complete computational or wet lab experiments and produces scientific findings in earth, life, biological, and physical domains. Overall, these results show that InternAgent-1.5 provides a general and scalable framework for autonomous scientific discovery.

Yiqun Zhang, Peng Ye, Xiaocui Yang et al.

Evolution, the engine behind the survival and growth of life on Earth, operates through the population-based process of reproduction. Inspired by this principle, this paper formally defines a newly emerging problem -- the population-based evolution of large language models (LLMs) -- and introduces a novel framework. Starting with a population of parent LLMs, our framework enables the population to evolve through four key operations: (i) crossover, merging the weights of different parents to create offspring LLMs, (ii) mutation, introducing small, random changes to model weights to foster diversity, (iii) selection, prioritizing high-performing models, and (iv) succession, transferring the learned experience from parent to offspring LLMs. With only 200 samples per new task, the LLM population evolves rapidly to adapt to the task at hand, without any gradients. Experiments on 12 datasets show that our framework consistently outperforms existing multi-LLM merging and adaptation methods, achieving accuracy gains of up to 54.8% over the best LLM in the initial population. Moreover, our framework allows for the evolution of LLMs across multiple new tasks simultaneously, scaling effectively with populations of up to 40 LLMs, and even zero-shot generalization to unseen held-out tasks. We have open-sourced the code on GitHub and released the weights of 10 parent LLMs, fine-tuned from gemma-2-2b-it, on HuggingFace$, enabling reproduction of our proposed framework using just a single 4090 GPU with 24GB memory, without any performance degradation.

Benteng Chen, Weida Wang, Shufei Zhang et al.

Large reasoning models that use long chain-of-thought excel at problem-solving yet waste compute on redundant checks. Curbing this overthinking is hard: training-time length penalties can cripple ability, while inference-time early-exit adds system overhead. To bridge this gap, we propose Step-GRPO, a novel post-training framework that internalizes dynamic early-exit capabilities directly into the model. Step-GRPO shifts the optimization objective from raw tokens to semantic steps by utilizing linguistic markers to structure reasoning. We introduce a Dynamic Truncated Rollout mechanism that exposes the model to concise high-confidence trajectories during exploration, synergized with a Step-Aware Relative Reward that dynamically penalizes redundancy based on group-level baselines. Extensive experiments across three model sizes on diverse benchmarks demonstrate that Step-GRPO achieves a superior accuracy-efficiency trade-off. On Qwen3-8B, our method reduces token consumption by 32.0\% compared to the vanilla model while avoiding the accuracy degradation observed in traditional length-penalty methods.

Zhongyao Wang, Taoyong Cui, Jiawen Zou et al.

Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying extrapolation regimes and enabling uncertainty-aware workflows such as active learning for training dataset construction. Existing UQ approaches for MLIPs are often limited by high computational cost or suboptimal performance. Evidential deep learning (EDL) provides a theoretically grounded single-model alternative that determines both aleatoric and epistemic uncertainty in a single forward pass. However, extending evidential formulations from scalar targets to vector-valued quantities such as atomic forces introduces substantial challenges, particularly in maintaining statistical self-consistency under rotational transformations. To address this, we propose \textit{Equivariant Evidential Deep Learning for Interatomic Potentials} ($\text{e}^2$IP), a backbone-agnostic framework that models atomic forces and their uncertainty jointly by representing uncertainty as a full $3\times3$ symmetric positive definite covariance tensor that transforms equivariantly under rotations. Experiments on diverse molecular benchmarks show that $\text{e}^2$IP provides a stronger accuracy-efficiency-reliability balance than the non-equivariant evidential baseline and the widely used ensemble method. It also achieves better data efficiency through the fully equivariant architecture while retaining single-model inference efficiency.

Wanhao Liu, Weida Wang, Jiaqing Xie et al.

Multimodal Large Language Models (MLLMs) excel in general domains but struggle with complex, real-world science. We posit that polymer science, an interdisciplinary field spanning chemistry, physics, biology, and engineering, is an ideal high-stakes testbed due to its diverse multimodal data. Yet, existing benchmarks related to polymer science largely overlook real-world workflows, limiting their practical utility and failing to systematically evaluate MLLMs across the full, practice-grounded lifecycle of experimentation. We introduce PolyReal, a novel multimodal benchmark grounded in real-world scientific practices to evaluate MLLMs on the full lifecycle of polymer experimentation. It covers five critical capabilities: (1) foundational knowledge application; (2) lab safety analysis; (3) experiment mechanism reasoning; (4) raw data extraction; and (5) performance & application exploration. Our evaluation of leading MLLMs on PolyReal reveals a capability imbalance. While models perform well on knowledge-intensive reasoning (e.g., Experiment Mechanism Reasoning), they drop sharply on practice-based tasks (e.g., Lab Safety Analysis and Raw Data Extraction). This exposes a severe gap between abstract scientific knowledge and its practical, context-dependent application, showing that these real-world tasks remain challenging for MLLMs. Thus, PolyReal helps address this evaluation gap and provides a practical benchmark for assessing AI systems in real-world scientific workflows.

Weida Wang, Dongchen Huang, Jiatong Li et al.

We introduce CMPhysBench, designed to assess the proficiency of Large Language Models (LLMs) in Condensed Matter Physics, as a novel Benchmark. CMPhysBench is composed of more than 520 graduate-level meticulously curated questions covering both representative subfields and foundational theoretical frameworks of condensed matter physics, such as magnetism, superconductivity, strongly correlated systems, etc. To ensure a deep understanding of the problem-solving process,we focus exclusively on calculation problems, requiring LLMs to independently generate comprehensive solutions. Meanwhile, leveraging tree-based representations of expressions, we introduce the Scalable Expression Edit Distance (SEED) score, which provides fine-grained (non-binary) partial credit and yields a more accurate assessment of similarity between prediction and ground-truth. Our results show that even the best models, Grok-4, reach only 36 average SEED score and 28% accuracy on CMPhysBench, underscoring a significant capability gap, especially for this practical and frontier domain relative to traditional physics. The code anddataset are publicly available at https://github.com/CMPhysBench/CMPhysBench.

Lechao Cheng, Kaifeng Chen, Jiyang Li et al.

Learning from noisy data has become essential for adapting deep learning models to real-world applications. Traditional methods often involve first evaluating the noise and then applying strategies such as discarding noisy samples, re-weighting, or re-labeling. However, these methods can fall into a vicious cycle when the initial noise evaluation is inaccurate, leading to suboptimal performance. To address this, we propose a novel approach that leverages dataset distillation for noise removal. This method avoids the feedback loop common in existing techniques and enhances training efficiency, while also providing strong privacy protection through offline processing. We rigorously evaluate three representative dataset distillation methods (DATM, DANCE, and RCIG) under various noise conditions, including symmetric noise, asymmetric noise, and real-world natural noise. Our empirical findings reveal that dataset distillation effectively serves as a denoising tool in random noise scenarios but may struggle with structured asymmetric noise patterns, which can be absorbed into the distilled samples. Additionally, clean but challenging samples, such as those from tail classes in imbalanced datasets, may undergo lossy compression during distillation. Despite these challenges, our results highlight that dataset distillation holds significant promise for robust model training, especially in high-privacy environments where noise is prevalent. The source code is available at https://github.com/Kciiiman/DD_LNL.

Jiaqing Xie, Weida Wang, Ben Gao et al.

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative Chemistry oriented benchmark comprising 350 computational chemistry problems across 7 chemistry subfields, which contains analytical chemistry, bio/organic chemistry, general chemistry, inorganic chemistry, physical chemistry, polymer chemistry and quantum chemistry. To systematically evaluate the mathematical reasoning abilities of large language models (LLMs), they are categorized into three tiers: easy, medium, and difficult. Each problem, rooted in realistic chemical scenarios, is structured to prevent heuristic shortcuts and demand explicit numerical reasoning. QCBench enables fine-grained diagnosis of computational weaknesses, reveals model-specific limitations across difficulty levels, and lays the groundwork for future improvements such as domain-adaptive fine-tuning or multi-modal integration. Evaluations on 24 LLMs demonstrate a consistent performance degradation with increasing task complexity, highlighting the current gap between language fluency and scientific computation accuracy. Code for QCBench is available at https://github.com/jiaqingxie/QCBench.

Haonan He, Yuchen Ren, Yining Tang et al.

Large language models (LLMs) have shown remarkable capabilities in general domains, but their application to multi-omics biology remains underexplored. To address this gap, we introduce Biology-Instructions, the first large-scale instruction-tuning dataset for multi-omics biological sequences, including DNA, RNA, proteins, and multi-molecules. This dataset bridges LLMs and complex biological sequence-related tasks, enhancing their versatility and reasoning while maintaining conversational fluency. We also highlight significant limitations of current state-of-the-art LLMs on multi-omics tasks without specialized training. To overcome this, we propose ChatMultiOmics, a strong baseline with a novel three-stage training pipeline, demonstrating superior biological understanding through Biology-Instructions. Both resources are publicly available, paving the way for better integration of LLMs in multi-omics analysis. The Biology-Instructions is publicly available at: https://github.com/hhnqqq/Biology-Instructions.

Zhuang Qian, Shufei Zhang, Kaizhu Huang et al.

In this work, we consider model robustness of deep neural networks against adversarial attacks from a global manifold perspective. Leveraging both the local and global latent information, we propose a novel adversarial training method through robust optimization, and a tractable way to generate Latent Manifold Adversarial Examples (LMAEs) via an adversarial game between a discriminator and a classifier. The proposed adversarial training with latent distribution (ATLD) method defends against adversarial attacks by crafting LMAEs with the latent manifold in an unsupervised manner. ATLD preserves the local and global information of latent manifold and promises improved robustness against adversarial attacks. To verify the effectiveness of our proposed method, we conduct extensive experiments over different datasets (e.g., CIFAR-10, CIFAR-100, SVHN) with different adversarial attacks (e.g., PGD, CW), and show that our method substantially outperforms the state-of-the-art (e.g., Feature Scattering) in adversarial robustness by a large accuracy margin. The source codes are available at https://github.com/LitterQ/ATLD-pytorch.

Di Zhang, Wei Liu, Qian Tan et al.

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific knowledge are stored in structured databases, which limits the model's ability to sustain coherent dialogue when used directly. Secondly, there is an absence of objective and fair benchmark that encompass most chemistry tasks. Here, we introduce ChemLLM, a comprehensive framework that features the first LLM dedicated to chemistry. It also includes ChemData, a dataset specifically designed for instruction tuning, and ChemBench, a robust benchmark covering nine essential chemistry tasks. ChemLLM is adept at performing various tasks across chemical disciplines with fluid dialogue interaction. Notably, ChemLLM achieves results comparable to GPT-4 on the core chemical tasks and demonstrates competitive performance with LLMs of similar size in general scenarios. ChemLLM paves a new path for exploration in chemical studies, and our method of incorporating structured chemical knowledge into dialogue systems sets a new standard for developing LLMs in various scientific fields. Codes, Datasets, and Model weights are publicly accessible at https://hf.co/AI4Chem

Zikai Zhou, Shitong Shao, Lichen Bai et al.

Text-to-image diffusion model is a popular paradigm that synthesizes personalized images by providing a text prompt and a random Gaussian noise. While people observe that some noises are ``golden noises'' that can achieve better text-image alignment and higher human preference than others, we still lack a machine learning framework to obtain those golden noises. To learn golden noises for diffusion sampling, we mainly make three contributions in this paper. First, we identify a new concept termed the \textit{noise prompt}, which aims at turning a random Gaussian noise into a golden noise by adding a small desirable perturbation derived from the text prompt. Following the concept, we first formulate the \textit{noise prompt learning} framework that systematically learns ``prompted'' golden noise associated with a text prompt for diffusion models. Second, we design a noise prompt data collection pipeline and collect a large-scale \textit{noise prompt dataset}~(NPD) that contains 100k pairs of random noises and golden noises with the associated text prompts. With the prepared NPD as the training dataset, we trained a small \textit{noise prompt network}~(NPNet) that can directly learn to transform a random noise into a golden noise. The learned golden noise perturbation can be considered as a kind of prompt for noise, as it is rich in semantic information and tailored to the given text prompt. Third, our extensive experiments demonstrate the impressive effectiveness and generalization of NPNet on improving the quality of synthesized images across various diffusion models, including SDXL, DreamShaper-xl-v2-turbo, and Hunyuan-DiT. Moreover, NPNet is a small and efficient controller that acts as a plug-and-play module with very limited additional inference and computational costs, as it just provides a golden noise instead of a random noise without accessing the original pipeline.

InternAgent Team, Bo Zhang, Shiyang Feng et al.

Artificial Intelligence (AI) is accelerating the transformation of scientific research paradigms, not only enhancing research efficiency but also driving innovation. We introduce InternAgent, a unified closed-loop multi-agent framework to conduct Autonomous Scientific Research (ASR) across various scientific research fields, enabling researchers to tackle complicated problems in these fields with unprecedented speed and precision. InternAgent highlights three key advantages: 1) Scalability: InternAgent has demonstrated its versatility across 12 scientific research tasks, capable of generating innovative ideas to enhance the performance of baseline code. 2) Interactivity: InternAgent provides an interface for human expert feedback and multi-agent interaction in automated end-to-end processes, allowing for the seamless integration of domain expert knowledge. 3) Efficiency: InternAgent has achieved promising performance gains in several scientific fields with significantly less time cost compared to human efforts. For instance, in reaction yield prediction, it increased from 27.6% to 35.4% in just 12 hours; in enhancer activity prediction, accuracy rose from 0.65 to 0.79 with only 4 hours of processing; and in 2D semantic segmentation, precision advanced from 78.8% to 81.0% in a mere 30 hours.

Yiting Lu, Jiakang Yuan, Zhen Li et al.

We propose OmniCaptioner, a versatile visual captioning framework for generating fine-grained textual descriptions across a wide variety of visual domains. Unlike prior methods limited to specific image types (e.g., natural images or geometric visuals), our framework provides a unified solution for captioning natural images, visual text (e.g., posters, UIs, textbooks), and structured visuals (e.g., documents, tables, charts). By converting low-level pixel information into semantically rich textual representations, our framework bridges the gap between visual and textual modalities. Our results highlight three key advantages: (i) Enhanced Visual Reasoning with LLMs, where long-context captions of visual modalities empower LLMs, particularly the DeepSeek-R1 series, to reason effectively in multimodal scenarios; (ii) Improved Image Generation, where detailed captions improve tasks like text-to-image generation and image transformation; and (iii) Efficient Supervised Fine-Tuning (SFT), which enables faster convergence with less data. We believe the versatility and adaptability of OmniCaptioner can offer a new perspective for bridging the gap between language and visual modalities.

Zhihao Dou, Qinjian Zhao, Zhongwei Wan et al.

Large language models (LLMs) have demonstrated remarkable reasoning abilities in complex tasks, often relying on Chain-of-Thought (CoT) reasoning. However, due to their autoregressive token-level generation, the reasoning process is largely constrained to local decision-making and lacks global planning. This limitation frequently results in redundant, incoherent, or inaccurate reasoning, which significantly degrades overall performance. Existing approaches, such as tree-based algorithms and reinforcement learning (RL), attempt to address this issue but suffer from high computational costs and often fail to produce optimal reasoning trajectories. To tackle this challenge, we propose Plan-Then-Action Enhanced Reasoning with Group Relative Policy Optimization PTA-GRPO, a two-stage framework designed to improve both high-level planning and fine-grained CoT reasoning. In the first stage, we leverage advanced LLMs to distill CoT into compact high-level guidance, which is then used for supervised fine-tuning (SFT). In the second stage, we introduce a guidance-aware RL method that jointly optimizes the final output and the quality of high-level guidance, thereby enhancing reasoning effectiveness. We conduct extensive experiments on multiple mathematical reasoning benchmarks, including MATH, AIME2024, AIME2025, and AMC, across diverse base models such as Qwen2.5-7B-Instruct, Qwen3-8B, Qwen3-14B, and LLaMA3.2-3B. Experimental results demonstrate that PTA-GRPO consistently achieves stable and significant improvements across different models and tasks, validating its effectiveness and generalization.

Jiatong Li, Weida Wang, Qinggang Zhang et al.

Large language models (LLMs), especially Explicit Long Chain-of-Thought (CoT) reasoning models like DeepSeek-R1 and QWQ, have demonstrated powerful reasoning capabilities, achieving impressive performance in commonsense reasoning and mathematical inference. Despite their effectiveness, Long-CoT reasoning models are often criticized for their limited ability and low efficiency in knowledge-intensive domains such as molecule discovery. Success in this field requires a precise understanding of domain knowledge, including molecular structures and chemical principles, which is challenging due to the inherent complexity of molecular data and the scarcity of high-quality expert annotations. To bridge this gap, we introduce Mol-R1, a novel framework designed to improve explainability and reasoning performance of R1-like Explicit Long-CoT reasoning LLMs in text-based molecule generation. Our approach begins with a high-quality reasoning dataset curated through Prior Regulation via In-context Distillation (PRID), a dedicated distillation strategy to effectively generate paired reasoning traces guided by prior regulations. Building upon this, we introduce MoIA, Molecular Iterative Adaptation, a sophisticated training strategy that iteratively combines Supervised Fine-tuning (SFT) with Reinforced Policy Optimization (RPO), tailored to boost the reasoning performance of R1-like reasoning models for molecule discovery. Finally, we examine the performance of Mol-R1 in the text-based molecule reasoning generation task, showing superior performance against existing baselines.

Ruifeng Li, Dongzhan Zhou, Ancheng Shen et al.

Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and efficacy of new drugs. A major challenge for AI-driven drug discovery (AIDD) is the scarcity of high-quality data, which often requires extensive wet-lab work. A typical example of this is pharmacokinetic experiments. In this work, we develop a physical formula enhanced mul-ti-task learning (PEMAL) method that predicts four key parameters of pharmacokinetics simultaneously. By incorporating physical formulas into the multi-task framework, PEMAL facilitates effective knowledge sharing and target alignment among the pharmacokinetic parameters, thereby enhancing the accuracy of prediction. Our experiments reveal that PEMAL significantly lowers the data demand, compared to typical Graph Neural Networks. Moreover, we demonstrate that PEMAL enhances the robustness to noise, an advantage that conventional Neural Networks do not possess. Another advantage of PEMAL is its high flexibility, which can be potentially applied to other multi-task machine learning scenarios. Overall, our work illustrates the benefits and potential of using PEMAL in AIDD and other scenarios with data scarcity and noise.

Zhihao Dou, Dongfei Cui, Jun Yan et al.

Although Reinforcement Learning (RL) agents are effective in well-defined environments, they often struggle to generalize their learned policies to dynamic settings due to their reliance on trial-and-error interactions. Recent work has explored applying Large Language Models (LLMs) or Vision Language Models (VLMs) to boost the generalization of RL agents through policy optimization guidance or prior knowledge. However, these approaches often lack seamless coordination between the RL agent and the foundation model, leading to unreasonable decision-making in unfamiliar environments and efficiency bottlenecks. Making full use of the inferential capabilities of foundation models and the rapid response capabilities of RL agents and enhancing the interaction between the two to form a dual system is still a lingering scientific question. To address this problem, we draw inspiration from Kahneman's theory of fast thinking (System 1) and slow thinking (System 2), demonstrating that balancing intuition and deep reasoning can achieve nimble decision-making in a complex world. In this study, we propose a Dual-System Adaptive Decision Framework (DSADF), integrating two complementary modules: System 1, comprising an RL agent and a memory space for fast and intuitive decision making, and System 2, driven by a VLM for deep and analytical reasoning. DSADF facilitates efficient and adaptive decision-making by combining the strengths of both systems. The empirical study in the video game environment: Crafter and Housekeep demonstrates the effectiveness of our proposed method, showing significant improvements in decision abilities for both unseen and known tasks.

Zhuo Yang, Jiaqing Xie, Shuaike Shen et al.

Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce SpectrumLab, a pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy. SpectrumLab integrates three core components: a comprehensive Python library featuring essential data processing and evaluation tools, along with leaderboards; an innovative SpectrumAnnotator module that generates high-quality benchmarks from limited seed data; and SpectrumBench, a multi-layered benchmark suite covering 14 spectroscopic tasks and over 10 spectrum types, featuring spectra curated from over 1.2 million distinct chemical substances. Thorough empirical studies on SpectrumBench with 18 cutting-edge multimodal LLMs reveal critical limitations of current approaches. We hope SpectrumLab will serve as a crucial foundation for future advancements in deep learning-driven spectroscopy.

Changfan Yang, Lichen Bai, Yinpeng Wang et al.

Solving partial differential equations (PDEs) with machine learning has recently attracted great attention, as PDEs are fundamental tools for modeling real-world systems that range from fundamental physical science to advanced engineering disciplines. Most real-world physical systems across various disciplines are actually involved in multiple coupled physical fields rather than a single field. However, previous machine learning studies mainly focused on solving single-field problems, but overlooked the importance and characteristics of multiphysics problems in real world. Multiphysics PDEs typically entail multiple strongly coupled variables, thereby introducing additional complexity and challenges, such as inter-field coupling. Both benchmarking and solving multiphysics problems with machine learning remain largely unexamined. To identify and address the emerging challenges in multiphysics problems, we mainly made three contributions in this work. First, we collect the first general multiphysics dataset, the Multiphysics Bench, that focuses on multiphysics PDE solving with machine learning. Multiphysics Bench is also the most comprehensive PDE dataset to date, featuring the broadest range of coupling types, the greatest diversity of PDE formulations, and the largest dataset scale. Second, we conduct the first systematic investigation on multiple representative learning-based PDE solvers, such as PINNs, FNO, DeepONet, and DiffusionPDE solvers, on multiphysics problems. Unfortunately, naively applying these existing solvers usually show very poor performance for solving multiphysics. Third, through extensive experiments and discussions, we report multiple insights and a bag of useful tricks for solving multiphysics with machine learning, motivating future directions in the study and simulation of complex, coupled physical systems.

Xiaozhuang Song, Xuanhao Pan, Xinjian Zhao et al.

Retrosynthesis planning enables the discovery of viable synthetic routes for target molecules, playing a crucial role in domains like drug discovery and materials design. Multi-step retrosynthetic planning remains computationally challenging due to exponential search spaces and inference costs. While Large Language Models (LLMs) demonstrate chemical reasoning capabilities, their application to synthesis planning faces constraints on efficiency and cost. To address these challenges, we introduce AOT*, a framework that transforms retrosynthetic planning by integrating LLM-generated chemical synthesis pathways with systematic AND-OR tree search. To this end, AOT* atomically maps the generated complete synthesis routes onto AND-OR tree components, with a mathematically sound design of reward assignment strategy and retrieval-based context engineering, thus enabling LLMs to efficiently navigate in the chemical space. Experimental evaluation on multiple synthesis benchmarks demonstrates that AOT* achieves SOTA performance with significantly improved search efficiency. AOT* exhibits competitive solve rates using 3-5$\times$ fewer iterations than existing LLM-based approaches, with the efficiency advantage becoming more pronounced on complex molecular targets.

Dong Han, Zhehong Ai, Pengxiang Cai et al.

Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Here, we introduce ChemBOMAS: a large language model (LLM)-enhanced multi-agent system that accelerates BO through synergistic data- and knowledge-driven strategies. Firstly, the data-driven strategy involves an 8B-scale LLM regressor fine-tuned on a mere 1% labeled samples for pseudo-data generation, robustly initializing the optimization process. Secondly, the knowledge-driven strategy employs a hybrid Retrieval-Augmented Generation approach to guide LLM in dividing the search space while mitigating LLM hallucinations. An Upper Confidence Bound algorithm then identifies high-potential subspaces within this established partition. Across the LLM-refined subspaces and supported by LLM-generated data, BO achieves the improvement of effectiveness and efficiency. Comprehensive evaluations across multiple scientific benchmarks demonstrate that ChemBOMAS set a new state-of-the-art, accelerating optimization efficiency by up to 5-fold compared to baseline methods.

Taoyong Cui, Zhongyao Wang, Dongzhan Zhou et al.

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on large-scale labeled training data. While existing pretraining strategies can improve model performance, they often suffer from a mismatch between the objectives of pretraining and downstream tasks or rely on extensive labeled datasets and increasingly complex architectures to achieve broad generalization. To address these challenges, we propose Iterative Pretraining for Interatomic Potentials (IPIP), a framework designed to iteratively improve the predictive performance of MLIP models. IPIP incorporates a forgetting mechanism to prevent iterative training from converging to suboptimal local minima. Unlike general-purpose foundation models, which frequently underperform on specialized tasks due to a trade-off between generality and system-specific accuracy, IPIP achieves higher accuracy and efficiency using lightweight architectures. Compared to general-purpose force fields, this approach achieves over 80% reduction in prediction error and up to 4x speedup in the challenging Mo-S-O system, enabling fast and accurate simulations.

Di Zhang, Weida Wang, Junxian Li et al.

This paper target in addressing the challenges of underthinking and overthinking in long chain-of-thought (CoT) reasoning for Large Reasoning Models (LRMs) by introducing Reasoning Control Fields (RCF)--a novel test-time approach that injects structured control signals to guide reasoning from a tree search perspective. RCF enables models to adjust reasoning effort according to given control conditions when solving complex tasks. Additionally, we present the Control-R-4K dataset, which consists of challenging problems annotated with detailed reasoning processes and corresponding control fields. To further enhance reasoning control, we propose a Conditional Distillation Finetuning (CDF) method, which trains model--particularly Control-R-32B--to effectively adjust reasoning effort during test time. Experimental results on benchmarks such as AIME2024 and MATH500 demonstrate that our approach achieves state-of-the-art performance at the 32B scale while enabling a controllable Long CoT reasoning process (L-CoT). Overall, this work introduces an effective paradigm for controllable test-time scaling reasoning.

Chenru Jiang, Kaizhu Huang, Shufei Zhang et al.

In this paper, we focus on tackling the precise keypoint coordinates regression task. Most existing approaches adopt complicated networks with a large number of parameters, leading to a heavy model with poor cost-effectiveness in practice. To overcome this limitation, we develop a small yet discrimicative model called STair Network, which can be simply stacked towards an accurate multi-stage pose estimation system. Specifically, to reduce computational cost, STair Network is composed of novel basic feature extraction blocks which focus on promoting feature diversity and obtaining rich local representations with fewer parameters, enabling a satisfactory balance on efficiency and performance. To further improve the performance, we introduce two mechanisms with negligible computational cost, focusing on feature fusion and replenish. We demonstrate the effectiveness of the STair Network on two standard datasets, e.g., 1-stage STair Network achieves a higher accuracy than HRNet by 5.5% on COCO test dataset with 80\% fewer parameters and 68% fewer GFLOPs.

Shufei Zhang, Zhuang Qian, Kaizhu Huang et al.

Generative adversarial networks (GANs) are powerful generative models, but usually suffer from instability and generalization problem which may lead to poor generations. Most existing works focus on stabilizing the training of the discriminator while ignoring the generalization properties. In this work, we aim to improve the generalization capability of GANs by promoting the local robustness within the small neighborhood of the training samples. We also prove that the robustness in small neighborhood of training sets can lead to better generalization. Particularly, we design a robust optimization framework where the generator and discriminator compete with each other in a \textit{worst-case} setting within a small Wasserstein ball. The generator tries to map \textit{the worst input distribution} (rather than a Gaussian distribution used in most GANs) to the real data distribution, while the discriminator attempts to distinguish the real and fake distribution \textit{with the worst perturbation}. We have proved that our robust method can obtain a tighter generalization upper bound than traditional GANs under mild assumptions, ensuring a theoretical superiority of RGAN over GANs. A series of experiments on CIFAR-10, STL-10 and CelebA datasets indicate that our proposed robust framework can improve on five baseline GAN models substantially and consistently.

Shufei Zhang, Kaizhu Huang, Zenglin Xu

We study the model robustness against adversarial examples, referred to as small perturbed input data that may however fool many state-of-the-art deep learning models. Unlike previous research, we establish a novel theory addressing the robustness issue from the perspective of stability of the loss function in the small neighborhood of natural examples. We propose to exploit an energy function to describe the stability and prove that reducing such energy guarantees the robustness against adversarial examples. We also show that the traditional training methods including adversarial training with the $l_2$ norm constraint (AT) and Virtual Adversarial Training (VAT) tend to minimize the lower bound of our proposed energy function. We make an analysis showing that minimization of such lower bound can however lead to insufficient robustness within the neighborhood around the input sample. Furthermore, we design a more rational method with the energy regularization which proves to achieve better robustness than previous methods. Through a series of experiments, we demonstrate the superiority of our model on both supervised tasks and semi-supervised tasks. In particular, our proposed adversarial framework achieves the best performance compared with previous adversarial training methods on benchmark datasets MNIST, CIFAR-10, and SVHN. Importantly, they demonstrate much better robustness against adversarial examples than all the other comparison methods.

Shufei Zhang, Kaizhu Huang, Jianke Zhu et al.

Recently proposed adversarial training methods show the robustness to both adversarial and original examples and achieve state-of-the-art results in supervised and semi-supervised learning. All the existing adversarial training methods consider only how the worst perturbed examples (i.e., adversarial examples) could affect the model output. Despite their success, we argue that such setting may be in lack of generalization, since the output space (or label space) is apparently less informative.In this paper, we propose a novel method, called Manifold Adversarial Training (MAT). MAT manages to build an adversarial framework based on how the worst perturbation could affect the distributional manifold rather than the output space. Particularly, a latent data space with the Gaussian Mixture Model (GMM) will be first derived.On one hand, MAT tries to perturb the input samples in the way that would rough the distributional manifold the worst. On the other hand, the deep learning model is trained trying to promote in the latent space the manifold smoothness, measured by the variation of Gaussian mixtures (given the local perturbation around the data point). Importantly, since the latent space is more informative than the output space, the proposed MAT can learn better a robust and compact data representation, leading to further performance improvement. The proposed MAT is important in that it can be considered as a superset of one recently-proposed discriminative feature learning approach called center loss. We conducted a series of experiments in both supervised and semi-supervised learning on three benchmark data sets, showing that the proposed MAT can achieve remarkable performance, much better than those of the state-of-the-art adversarial approaches. We also present a series of visualization which could generate further understanding or explanation on adversarial examples.