Dongzhan Zhou

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.

Xinchi Zhou, Dongzhan Zhou, Wanli Ouyang et al.

Recent years have witnessed the success of deep learning on the visual sound separation task. However, existing works follow similar settings where the training and testing datasets share the same musical instrument categories, which to some extent limits the versatility of this task. In this work, we focus on a more general and challenging scenario, namely the separation of unknown musical instruments, where the categories in training and testing phases have no overlap with each other. To tackle this new setting, we propose the Separation-with-Consistency (SeCo) framework, which can accomplish the separation on unknown categories by exploiting the consistency constraints. Furthermore, to capture richer characteristics of the novel melodies, we devise an online matching strategy, which can bring stable enhancements with no cost of extra parameters. Experiments demonstrate that our SeCo framework exhibits strong adaptation ability on the novel musical categories and outperforms the baseline methods by a significant margin.

Jianbao Cao, Zhangrui Zhao, Bohan Feng et al.

Automated laboratories hold the promise of accelerating scientific discovery, yet their deployment is bottlenecked by the difficulty of designing safe and executable environments. While simulator-based design offers scalability, existing 3D scene generation methods are primarily tailored for household settings, optimizing for visual plausibility while neglecting the rigorous functional semantics and safety constraints essential for scientific experimentation. We present LabBuilder, an end-to-end system that generates and verifies 3D laboratory layouts from concise textual specifications. It operates through three tightly coupled components: LabForge first curates a meta-dataset of annotated assets and chemical knowledge, translating natural language specifications into structured protocols; building on these protocols, LabGen synthesizes laboratory layouts via an iterative, constraint-aware optimization strategy; finally, LabTouchstone evaluates the resulting layouts as a unified benchmark. Extensive experiments demonstrate that LabBuilder significantly outperforms existing state-of-the-art methods, producing laboratory environments that are not only realistic but also functionally valid and safe for complex experimental workflows.

Yaoting Wang, Peiwen Sun, Dongzhan Zhou et al.

Traditional reference segmentation tasks have predominantly focused on silent visual scenes, neglecting the integral role of multimodal perception and interaction in human experiences. In this work, we introduce a novel task called Reference Audio-Visual Segmentation (Ref-AVS), which seeks to segment objects within the visual domain based on expressions containing multimodal cues. Such expressions are articulated in natural language forms but are enriched with multimodal cues, including audio and visual descriptions. To facilitate this research, we construct the first Ref-AVS benchmark, which provides pixel-level annotations for objects described in corresponding multimodal-cue expressions. To tackle the Ref-AVS task, we propose a new method that adequately utilizes multimodal cues to offer precise segmentation guidance. Finally, we conduct quantitative and qualitative experiments on three test subsets to compare our approach with existing methods from related tasks. The results demonstrate the effectiveness of our method, highlighting its capability to precisely segment objects using multimodal-cue expressions. Dataset is available at \href{https://gewu-lab.github.io/Ref-AVS}{https://gewu-lab.github.io/Ref-AVS}.

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.

Xudong Tan, Peng Ye, Chongjun Tu et al.

Multimodal Large Language Models (MLLMs) are becoming increasingly popular, while the high computational cost associated with multimodal data input, particularly from visual tokens, poses a significant challenge. Existing training-based token compression methods improve inference efficiency but require costly retraining, while training-free methods struggle to maintain performance when aggressively reducing token counts. In this study, we reveal that the performance degradation of MLLM closely correlates with the accelerated loss of information in the attention output matrix. This insight introduces a novel information-preserving perspective, making it possible to maintain performance even under extreme token compression. Based on this finding, we propose TokenCarve, a training-free, plug-and-play, two-stage token compression framework. The first stage employs an Information-Preservation-Guided Selection (IPGS) strategy to prune low-information tokens, while the second stage further leverages IPGS to guide token merging, minimizing information loss. Extensive experiments on 11 datasets and 2 model variants demonstrate the effectiveness of TokenCarve. It can even reduce the number of visual tokens to 22.2% of the original count, achieving a 1.23x speedup in inference, a 64% reduction in KV cache storage, and only a 1.54% drop in accuracy. Our code is available at https://github.com/ShawnTan86/TokenCarve.

Chongjun Tu, Peng Ye, Dongzhan Zhou et al.

Multi-Modal Large Language Models (MLLMs) stand out in various tasks but still struggle with hallucinations. While recent training-free mitigation methods mostly introduce additional inference overhead via retrospection strategy and contrastive decoding, we propose attention reallocation (AttnReal) to mitigate hallucinations with nearly zero extra cost. Our approach is motivated by the key observations that, MLLM's unreasonable attention distribution causes features to be dominated by historical output tokens, which further contributes to hallucinated responses because of the distribution gap between different token types. Based on the observations, AttnReal recycles excessive attention from output tokens and reallocates it to visual tokens, which reduces MLLM's reliance on language priors and ensures the decoding process depends more on the visual inputs. More interestingly, we find that, by controlling the intensity of AttnReal, we can achieve a wide-range trade-off between the response faithfulness and overall performance. Comprehensive results from different benchmarks validate the effectiveness of AttnReal across six open-source MLLMs and three decoding strategies.

Tong Xie, Yuwei Wan, Yixuan Liu et al.

Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as high-throughput simulations or machine learning, often rely on complex descriptors, which hinder generalizability and transferability across different material systems. Moreover, These descriptors may inadequately represent macro-scale material properties, which are influenced by structural imperfections and compositional variations in real-world samples, thus limiting their practical applicability. To address these challenges, we propose DARWIN 1.5, the largest open-source large language model tailored for materials science. By leveraging natural language as input, DARWIN eliminates the need for task-specific descriptors and enables a flexible, unified approach to material property prediction and discovery. Our approach integrates 6M material domain papers and 21 experimental datasets from 49,256 materials across modalities while enabling cross-task knowledge transfer. The enhanced model achieves up to 59.1% improvement in prediction accuracy over the base LLaMA-7B architecture and outperforms SOTA machine learning approaches across 8 materials design tasks. These results establish LLMs as a promising foundation for developing versatile and scalable models in materials science.

Qian Tan, Dongzhan Zhou, Peng Xia et al.

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose ChemMLLM, a unified chemical multimodal large language model for molecule understanding and generation. Also, we design five multimodal tasks across text, molecular SMILES strings, and image, and curate the datasets. We benchmark ChemMLLM against a range of general leading MLLMs and Chemical LLMs on these tasks. Experimental results show that ChemMLLM achieves superior performance across all evaluated tasks. For example, in molecule image optimization task, ChemMLLM outperforms the best baseline (GPT-4o) by 116.75\% (4.27 vs 1.97 property improvement). The code is publicly available at https://github.com/bbsbz/ChemMLLM.git.

Shenghe Zheng, Qianjia Cheng, Junchi Yao et al. · tsinghua

Large Language Models (LLMs) have achieved remarkable progress on advanced reasoning tasks such as mathematics and coding competitions. Meanwhile, physics, despite being both reasoning-intensive and essential to real-world understanding, received limited academic and industrial attention. This paper introduces PHYSICS, a dataset containing 16,568 high-quality physics problems spanning subjects and difficulty levels, to facilitate this issue. Specifically, PHYSICS is curated with exercises from over 100 textbooks through a carefully designed pipeline for quality control. It covers five major physics domains: Mechanics, Electromagnetism, Thermodynamics, Optics, and Modern Physics. It also spans a wide range of difficulty levels, from high school to graduate-level physics courses. To utilize the data for improving and evaluating the model's physical reasoning capabilities, we split the dataset into training and test sets, and provide reasoning paths generated by powerful reasoning models for the training data to facilitate model training. In addition, for the evaluation part, we find that existing evaluation frameworks exhibit biases in aspects such as units, simplification, and precision in physics domain. To balance efficiency and accuracy, we introduce a Rule+Model evaluation framework tailored to physics problems. Our evaluations on current state-of-the-art open-source and proprietary models highlight the limitations of current models in handling physics-related tasks. We hope that our dataset and evaluation methodology will jointly advance the development of LLMs in the field of physics. The code and data can be found at: https://github.com/Zhengsh123/PHYSICS.

Fangchen Yu, Junchi Yao, Ziyi Wang et al. · tsinghua

Physics is central to understanding and shaping the real world, and the ability to solve physics problems is a key indicator of real-world physical intelligence. Physics Olympiads, renowned as the crown of competitive physics, provide a rigorous testbed requiring complex reasoning and deep multimodal understanding, yet they remain largely underexplored in AI research. Existing approaches are predominantly single-model based, and open-source MLLMs rarely reach gold-medal-level performance. To address this gap, we propose PhysicsMinions, a coevolutionary multi-agent system for Physics Olympiad. Its architecture features three synergistic studios: a Visual Studio to interpret diagrams, a Logic Studio to formulate solutions, and a Review Studio to perform dual-stage verification. The system coevolves through an iterative refinement loop where feedback from the Review Studio continuously guides the Logic Studio, enabling the system to self-correct and converge towards the ground truth. Evaluated on the HiPhO benchmark spanning 7 latest physics Olympiads, PhysicsMinions delivers three major breakthroughs: (i) Strong generalization: it consistently improves both open-source and closed-source models of different sizes, delivering clear benefits over their single-model baselines; (ii) Historic breakthroughs: it elevates open-source models from only 1-2 to 6 gold medals across 7 Olympiads, achieving the first-ever open-source gold medal in the latest International Physics Olympiad (IPhO) under the average-score metric; and (iii) Scaling to human expert: it further advances the open-source Pass@32 score to 26.8/30 points on the latest IPhO, ranking 4th of 406 contestants and far surpassing the top single-model score of 22.7 (ranked 22nd). Generally, PhysicsMinions offers a generalizable framework for Olympiad-level problem solving, with the potential to extend across disciplines.

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.

Mengsong Wu, YaFei Wang, Yidong Ming et al.

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To address these issues, we propose an LLM-based agent that synergistically integrates 137 external chemical tools created ranging from basic information retrieval to complex reaction predictions, and a dataset curation pipeline to generate the dataset ChemToolBench that facilitates both effective tool selection and precise parameter filling during fine-tuning and evaluation. We introduce a Hierarchical Evolutionary Monte Carlo Tree Search (HE-MCTS) framework, enabling independent optimization of tool planning and execution. By leveraging self-generated data, our approach supports step-level fine-tuning (FT) of the policy model and training task-adaptive PRM and ORM that surpass GPT-4o. Experimental evaluations demonstrate that our approach significantly improves performance in Chemistry QA and discovery tasks, offering a robust solution to integrate specialized tools with LLMs for advanced chemical applications. All datasets and code are available at https://github.com/AI4Chem/ChemistryAgent .

Mengsong Wu, Di Zhang, Yuqiang Li et al.

While Large Language Models (LLMs) have achieved remarkable success in a wide range of applications, their performance often degrades in complex reasoning tasks. In this work, we introduce SELT (Self-Evaluation LLM Tree Search), a novel framework that leverages a modified Monte Carlo Tree Search (MCTS) to enhance LLM reasoning without relying on external reward models. By redefining the Upper Confidence Bound scoring to align with intrinsic self-evaluation capabilities of LLMs and decomposing the inference process into atomic subtasks augmented with semantic clustering at each node, SELT effectively balances exploration and exploitation, reduces redundant reasoning paths, and mitigates hallucination. We validate our approach on challenging benchmarks, including the knowledge-based MMLU and the Tool Learning dataset Seal-Tools, where SELT achieves significant improvements in answer accuracy and reasoning robustness compared to baseline methods. Notably, our framework operates without task-specific fine-tuning, demonstrating strong generalizability across diverse reasoning tasks. Relevant results and code are available at https://github.com/fairyshine/SELT .

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.

Xinzhu Ma, Yinmin Zhang, Dan Xu et al.

Estimating 3D bounding boxes from monocular images is an essential component in autonomous driving, while accurate 3D object detection from this kind of data is very challenging. In this work, by intensive diagnosis experiments, we quantify the impact introduced by each sub-task and found the `localization error' is the vital factor in restricting monocular 3D detection. Besides, we also investigate the underlying reasons behind localization errors, analyze the issues they might bring, and propose three strategies. First, we revisit the misalignment between the center of the 2D bounding box and the projected center of the 3D object, which is a vital factor leading to low localization accuracy. Second, we observe that accurately localizing distant objects with existing technologies is almost impossible, while those samples will mislead the learned network. To this end, we propose to remove such samples from the training set for improving the overall performance of the detector. Lastly, we also propose a novel 3D IoU oriented loss for the size estimation of the object, which is not affected by `localization error'. We conduct extensive experiments on the KITTI dataset, where the proposed method achieves real-time detection and outperforms previous methods by a large margin. The code will be made available at: https://github.com/xinzhuma/monodle.

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

Shuyue Hu, Haoyang Yan, Yiqun Zhang et al.

Foundation models (FMs) are increasingly assuming the role of the "brain" of AI agents. While recent efforts have begun to equip FMs with native single-agent abilities -- such as GUI interaction or integrated tool use -- we argue that the next frontier is endowing FMs with native multi-agent intelligence. We identify four core capabilities of FMs in multi-agent contexts: understanding, planning, efficient communication, and adaptation. Contrary to assumptions about the spontaneous emergence of such abilities, we provide extensive empirical evidence across 41 large language models showing that strong single-agent performance alone does not automatically yield robust multi-agent intelligence. To address this gap, we outline key research directions -- spanning dataset construction, evaluation, training paradigms, and safety considerations -- for building FMs with native multi-agent intelligence.

Di Zhang, Junxian Li, Jingdi Lei et al.

Vision-language models (VLMs) have shown remarkable advancements in multimodal reasoning tasks. However, they still often generate inaccurate or irrelevant responses due to issues like hallucinated image understandings or unrefined reasoning paths. To address these challenges, we introduce Critic-V, a novel framework inspired by the Actor-Critic paradigm to boost the reasoning capability of VLMs. This framework decouples the reasoning process and critic process by integrating two independent components: the Reasoner, which generates reasoning paths based on visual and textual inputs, and the Critic, which provides constructive critique to refine these paths. In this approach, the Reasoner generates reasoning responses according to text prompts, which can evolve iteratively as a policy based on feedback from the Critic. This interaction process was theoretically driven by a reinforcement learning framework where the Critic offers natural language critiques instead of scalar rewards, enabling more nuanced feedback to boost the Reasoner's capability on complex reasoning tasks. The Critic model is trained using Direct Preference Optimization (DPO), leveraging a preference dataset of critiques ranked by Rule-based Reward~(RBR) to enhance its critic capabilities. Evaluation results show that the Critic-V framework significantly outperforms existing methods, including GPT-4V, on 5 out of 8 benchmarks, especially regarding reasoning accuracy and efficiency. Combining a dynamic text-based policy for the Reasoner and constructive feedback from the preference-optimized Critic enables a more reliable and context-sensitive multimodal reasoning process. Our approach provides a promising solution to enhance the reliability of VLMs, improving their performance in real-world reasoning-heavy multimodal applications such as autonomous driving and embodied intelligence.

Yujie Liu, Zonglin Yang, Tong Xie et al.

Large language models (LLMs) have demonstrated potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lack of a dedicated benchmark. To address this gap, we introduce the first large-scale benchmark for evaluating LLMs with a near-sufficient set of sub-tasks of scientific discovery: inspiration retrieval, hypothesis composition, and hypothesis ranking. We develop an automated framework that extracts critical components - research questions, background surveys, inspirations, and hypotheses - from scientific papers across 12 disciplines, with expert validation confirming its accuracy. To prevent data contamination, we focus exclusively on papers published in 2024, ensuring minimal overlap with LLM pretraining data. Our evaluation reveals that LLMs perform well in retrieving inspirations, an out-of-distribution task, suggesting their ability to surface novel knowledge associations. This positions LLMs as "research hypothesis mines", capable of facilitating automated scientific discovery by generating innovative hypotheses at scale with minimal human intervention.

Suorong Yang, Peng Ye, Wanli Ouyang et al.

Large-scale datasets have been pivotal to the advancements of deep learning models in recent years, but training on such large datasets invariably incurs substantial storage and computational overhead. Meanwhile, real-world datasets often contain redundant and noisy data, imposing a negative impact on training efficiency and model performance. Data selection has shown promise in identifying the most representative samples from the entire dataset, which aims to minimize the performance gap with reduced training costs. Existing works typically rely on single-modality information to assign importance scores for individual samples, which may lead to inaccurate assessments, especially when dealing with noisy or corrupted samples. To address this limitation, we propose a novel CLIP-powered data selection framework that leverages multimodal information for more robust and generalizable sample selection. Specifically, our framework consists of three key modules-dataset adaptation, sample scoring, and selection optimization-that together harness extensive pre-trained multimodal knowledge to comprehensively assess sample influence and optimize the selection results through multi-objective optimization. Extensive experiments demonstrate that our approach consistently outperforms existing state-of-the-art baselines on various benchmark datasets. Notably, our method effectively removes noisy or damaged samples from the dataset, enabling it to achieve even higher performance with less data. This indicates that it is not only a way to accelerate training but can also improve overall data quality.

Jiaqi Wei, Yuejin Yang, Xiang Zhang et al. · tsinghua

Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm, where AI systems progress from partial assistance to full scientific agency. Enabled by large language models (LLMs), multimodal systems, and integrated research platforms, agentic AI shows capabilities in hypothesis generation, experimental design, execution, analysis, and iterative refinement -- behaviors once regarded as uniquely human. This survey provides a domain-oriented review of autonomous scientific discovery across life sciences, chemistry, materials science, and physics. We unify three previously fragmented perspectives -- process-oriented, autonomy-oriented, and mechanism-oriented -- through a comprehensive framework that connects foundational capabilities, core processes, and domain-specific realizations. Building on this framework, we (i) trace the evolution of AI for Science, (ii) identify five core capabilities underpinning scientific agency, (iii) model discovery as a dynamic four-stage workflow, (iv) review applications across the above domains, and (v) synthesize key challenges and future opportunities. This work establishes a domain-oriented synthesis of autonomous scientific discovery and positions Agentic Science as a structured paradigm for advancing AI-driven research.

Jiatong Li, Yunqing Liu, Wei Liu et al.

Molecule discovery is a pivotal research field, impacting everything from the medicines we take to the materials we use. Recently, Large Language Models (LLMs) have been widely adopted in molecule understanding and generation, yet the alignments between molecules and their corresponding captions remain a significant challenge. Previous endeavours often treat the molecule as a general SMILES string or molecular graph, neglecting the fine-grained alignments between the molecular sub-structures and the descriptive textual phrases, which are crucial for accurate and explainable predictions. In this case, we introduce MolReFlect, a novel teacher-student framework designed to contextually perform the molecule-caption alignments in a fine-grained way. Our approach initially leverages a larger teacher LLM to label the detailed alignments by directly extracting critical phrases from molecule captions or SMILES strings and implying them to corresponding sub-structures or characteristics. To refine these alignments, we propose In-Context Selective Reflection, which retrieves previous extraction results as context examples for teacher LLM to reflect and lets a smaller student LLM select from in-context reflection and previous extraction results. Finally, we enhance the learning process of the student LLM through Chain-of-Thought In-Context Molecule Tuning, integrating the fine-grained alignments and the reasoning processes within the Chain-of-Thought format. Our experimental results demonstrate that MolReFlect enables LLMs like Mistral-7B to significantly outperform the previous baselines, achieving SOTA performance on the ChEBI-20 dataset. This advancement not only enhances the generative capabilities of LLMs in the molecule-caption translation task, but also contributes to a more explainable framework.

Haiyuan Wan, Chen Yang, Junchi Yu et al.

Deep research agents have attracted growing attention for their potential to orchestrate multi-stage research workflows, spanning literature synthesis, methodological design, and empirical verification. Despite these strides, evaluating their research capability faithfully is rather challenging due to the difficulty of collecting frontier research questions that genuinely capture researchers' attention and intellectual curiosity. To address this gap, we introduce DeepResearch Arena, a benchmark grounded in academic seminars that capture rich expert discourse and interaction, better reflecting real-world research environments and reducing the risk of data leakage. To automatically construct DeepResearch Arena, we propose a Multi-Agent Hierarchical Task Generation (MAHTG) system that extracts research-worthy inspirations from seminar transcripts. The MAHTG system further translates research-worthy inspirations into high-quality research tasks, ensuring the traceability of research task formulation while filtering noise. With the MAHTG system, we curate DeepResearch Arena with over 10,000 high-quality research tasks from over 200 academic seminars, spanning 12 disciplines, such as literature, history, and science. Our extensive evaluation shows that DeepResearch Arena presents substantial challenges for current state-of-the-art agents, with clear performance gaps observed across different models.

Youquan Fu, Ruiyang Si, Hongfa Wang et al.

There is a high demand for audio-visual editing in video post-production and the film making field. While numerous models have explored audio and video editing, they struggle with object-level audio-visual operations. Specifically, object-level audio-visual editing requires the ability to perform object addition, replacement, and removal across both audio and visual modalities, while preserving the structural information of the source instances during the editing process. In this paper, we present \textbf{Object-AVEdit}, achieving the object-level audio-visual editing based on the inversion-regeneration paradigm. To achieve the object-level controllability during editing, we develop a word-to-sounding-object well-aligned audio generation model, bridging the gap in object-controllability between audio and current video generation models. Meanwhile, to achieve the better structural information preservation and object-level editing effect, we propose an inversion-regeneration holistically-optimized editing algorithm, ensuring both information retention during the inversion and better regeneration effect. Extensive experiments demonstrate that our editing model achieved advanced results in both audio-video object-level editing tasks with fine audio-visual semantic alignment. In addition, our developed audio generation model also achieved advanced performance. More results on our project page: https://gewu-lab.github.io/Object_AVEdit-website/.

Suorong Yang, Peng Ye, Furao Shen et al.

Dynamic data selection aims to accelerate training with lossless performance. However, reducing training data inherently limits data diversity, potentially hindering generalization. While data augmentation is widely used to enhance diversity, it is typically not optimized in conjunction with selection. As a result, directly combining these techniques fails to fully exploit their synergies. To tackle the challenge, we propose a novel online data training framework that, for the first time, unifies dynamic data selection and augmentation, achieving both training efficiency and enhanced performance. Our method estimates each sample's joint distribution of local density and multimodal semantic consistency, allowing for the targeted selection of augmentation-suitable samples while suppressing the inclusion of noisy or ambiguous data. This enables a more significant reduction in dataset size without sacrificing model generalization. Experimental results demonstrate that our method outperforms existing state-of-the-art approaches on various benchmark datasets and architectures, e.g., reducing 50\% training costs on ImageNet-1k with lossless performance. Furthermore, our approach enhances noise resistance and improves model robustness, reinforcing its practical utility in real-world scenarios.

Sha Zhang, Suorong Yang, Tong Xie et al.

Scientific discovery has long been constrained by human limitations in expertise, physical capability, and sleep cycles. The recent rise of AI scientists and automated laboratories has accelerated both the cognitive and operational aspects of research. However, key limitations persist: AI systems are often confined to virtual environments, while automated laboratories lack the flexibility and autonomy to adaptively test new hypotheses in the physical world. Recent advances in embodied AI, such as generalist robot foundation models, diffusion-based action policies, fine-grained manipulation learning, and sim-to-real transfer, highlight the promise of integrating cognitive and embodied intelligence. This convergence opens the door to closed-loop systems that support iterative, autonomous experimentation and the possibility of serendipitous discovery. In this position paper, we propose the paradigm of Intelligent Science Laboratories (ISLs): a multi-layered, closed-loop framework that deeply integrates cognitive and embodied intelligence. ISLs unify foundation models for scientific reasoning, agent-based workflow orchestration, and embodied agents for robust physical experimentation. We argue that such systems are essential for overcoming the current limitations of scientific discovery and for realizing the full transformative potential of AI-driven science.

Jucheng Hu, Surong Yang, Lijun Wu et al.

Ad-hoc instruction fine-tuning of large language models (LLMs) is widely adopted for domain-specific adaptation. While domain-specific supervised fine-tuning (SFT) is effective and efficient, it often weakens cross-domain generalization and struggles with noisy training data. To address these challenges, we propose DONOD, a lightweight model-intrinsic data pruning method. Our approach evaluates data using two model-parameter-based metrics: Delta of Norm (DON), which captures the cumulative influence on model weights, and Norm of Delta (NOD), which quantifies weight instability. Moreover, by employing the Technique for Order of Preference by Similarity to Ideal Solution (TOPSIS) algorithm, we effectively filter noisy, unlearnable, and generalization-harming samples without relying on auxiliary models during the SFT process. Experiments on mathematical tasks demonstrate that data selected by DONOD achieves superior fine-tuning efficiency and improved robustness against noisy data. By filtering out 70% of the whole dataset, we improve target-domain accuracy by 14.90% and cross-domain accuracy by 5.67%. Meanwhile, our selected data present superior cross-architecture generalization. Data pruned by smaller models (e.g., Llama 3.1-8B) generalize effectively on larger models (e.g., Llama 2-13B). Compared to existing related methodologies, DONOD demonstrates comparable or superior performance while remaining dataset-agnostic, enabling broader applicability. Code will be made publicly available.

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.

Yu Sun, Dongzhan Zhou, Chen Lin et al.

Academic documents are packed with texts, equations, tables, and figures, requiring comprehensive understanding for accurate Optical Character Recognition (OCR). While end-to-end OCR methods offer improved accuracy over layout-based approaches, they often grapple with significant repetition issues, especially with complex layouts in Out-Of-Domain (OOD) documents.To tackle this issue, we propose LOCR, a model that integrates location guiding into the transformer architecture during autoregression. We train the model on a dataset comprising over 77M text-location pairs from 125K academic document pages, including bounding boxes for words, tables and mathematical symbols. LOCR adeptly handles various formatting elements and generates content in Markdown language. It outperforms all existing methods in our test set constructed from arXiv, as measured by edit distance, BLEU, METEOR and F-measure.LOCR also reduces repetition frequency from 4.4% of pages to 0.5% in the arXiv dataset, from 13.2% to 1.3% in OOD quantum physics documents and from 8.1% to 1.8% in OOD marketing documents. Additionally, LOCR features an interactive OCR mode, facilitating the generation of complex documents through a few location prompts from human.

Jianyu Wu, Yizhou Wang, Xiangyu Yue et al.

While accurate and user-friendly Computer-Aided Design (CAD) is crucial for industrial design and manufacturing, existing methods still struggle to achieve this due to their over-simplified representations or architectures incapable of supporting multimodal design requirements. In this paper, we attempt to tackle this problem from both methods and datasets aspects. First, we propose a cascade MAR with topology predictor (CMT), the first multimodal framework for CAD generation based on Boundary Representation (B-Rep). Specifically, the cascade MAR can effectively capture the ``edge-counters-surface'' priors that are essential in B-Reps, while the topology predictor directly estimates topology in B-Reps from the compact tokens in MAR. Second, to facilitate large-scale training, we develop a large-scale multimodal CAD dataset, mmABC, which includes over 1.3 million B-Rep models with multimodal annotations, including point clouds, text descriptions, and multi-view images. Extensive experiments show the superior of CMT in both conditional and unconditional CAD generation tasks. For example, we improve Coverage and Valid ratio by +10.68% and +10.3%, respectively, compared to state-of-the-art methods on ABC in unconditional generation. CMT also improves +4.01 Chamfer on image conditioned CAD generation on mmABC.

Taoyuze Lv, Alexander Chen, Fengyu Xie et al.

Large Language Models (LLMs) excel at textual reasoning and are beginning to develop spatial understanding, prompting the question of whether these abilities can be combined for complex, domain-specific tasks. This question is essential in fields like materials science, where deep understanding of 3D atomic structures is fundamental. While initial studies have successfully applied LLMs to tasks involving pure crystal generation or coordinate understandings, a standardized benchmark to systematically evaluate their core reasoning abilities across diverse atomic structures has been notably absent. To address this gap, we introduce the AtomWorld benchmark to evaluate LLMs on tasks based in Crystallographic Information Files (CIFs), a standard structure representation format. These tasks, including structural editing, CIF perception, and property-guided modeling, reveal a critical limitation: current models, despite establishing promising baselines, consistently fail in structural understanding and spatial reasoning. Our experiments show that these models make frequent errors on structure modification tasks, and even in the basic CIF format understandings, potentially leading to cumulative errors in subsequent analysis and materials insights. By defining these standardized tasks, AtomWorld lays the ground for advancing LLMs toward robust atomic-scale modeling, crucial for accelerating materials research and automating scientific workflows.

Suorong Yang, Peijia Li, Yujie Liu et al.

Modern deep models are trained on large real-world datasets, where data quality varies and redundancy is common. Data-centric approaches such as dataset pruning have shown promise in improving training efficiency and model performance. However, most existing methods rely on static heuristics or task-specific metrics, limiting their robustness and generalizability across domains. In this work, we introduce a dynamic dataset pruning framework that adaptively selects training samples based on both task-driven difficulty and cross-modality semantic consistency. By incorporating supervision from pretrained multimodal foundation models, our approach captures training dynamics while effectively filtering out uninformative samples. Our work highlights the potential of integrating cross-modality alignment for robust sample selection, advancing data-centric learning toward more efficient and robust practices across application domains.

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.

Jiaxu Li, Rui Li, Jianyu Qi et al.

2D images and 3D point clouds are foundational data types for multimedia applications, including real-time video analysis, augmented reality (AR), and 3D scene understanding. Class-incremental semantic segmentation (CSS) requires incrementally learning new semantic categories while retaining prior knowledge. Existing methods typically rely on computationally expensive training based on stochastic gradient descent, employing complex regularization or exemplar replay. However, stochastic gradient descent-based approaches inevitably update the model's weights for past knowledge, leading to catastrophic forgetting, a problem exacerbated by pixel/point-level granularity. To address these challenges, we propose CFSSeg, a novel exemplar-free approach that leverages a closed-form solution, offering a practical and theoretically grounded solution for continual semantic segmentation tasks. This eliminates the need for iterative gradient-based optimization and storage of past data, requiring only a single pass through new samples per step. It not only enhances computational efficiency but also provides a practical solution for dynamic, privacy-sensitive multimedia environments. Extensive experiments on 2D and 3D benchmark datasets such as Pascal VOC2012, S3DIS, and ScanNet demonstrate CFSSeg's superior performance.

Di Zhang, Xiaoshui Huang, Dongzhan Zhou et al.

This paper introduces the MCT Self-Refine (MCTSr) algorithm, an innovative integration of Large Language Models (LLMs) with Monte Carlo Tree Search (MCTS), designed to enhance performance in complex mathematical reasoning tasks. Addressing the challenges of accuracy and reliability in LLMs, particularly in strategic and mathematical reasoning, MCTSr leverages systematic exploration and heuristic self-refine mechanisms to improve decision-making frameworks within LLMs. The algorithm constructs a Monte Carlo search tree through iterative processes of Selection, self-refine, self-evaluation, and Backpropagation, utilizing an improved Upper Confidence Bound (UCB) formula to optimize the exploration-exploitation balance. Extensive experiments demonstrate MCTSr's efficacy in solving Olympiad-level mathematical problems, significantly improving success rates across multiple datasets, including GSM8K, GSM Hard, MATH, and Olympiad-level benchmarks, including Math Odyssey, AIME, and OlympiadBench. The study advances the application of LLMs in complex reasoning tasks and sets a foundation for future AI integration, enhancing decision-making accuracy and reliability in LLM-driven applications.

Dongzhan Zhou, Xinchi Zhou, Hongwen Zhang et al.

In this paper, we propose a general and efficient pre-training paradigm, Montage pre-training, for object detection. Montage pre-training needs only the target detection dataset while taking only 1/4 computational resources compared to the widely adopted ImageNet pre-training.To build such an efficient paradigm, we reduce the potential redundancy by carefully extracting useful samples from the original images, assembling samples in a Montage manner as input, and using an ERF-adaptive dense classification strategy for model pre-training. These designs include not only a new input pattern to improve the spatial utilization but also a novel learning objective to expand the effective receptive field of the pretrained model. The efficiency and effectiveness of Montage pre-training are validated by extensive experiments on the MS-COCO dataset, where the results indicate that the models using Montage pre-training are able to achieve on-par or even better detection performances compared with the ImageNet pre-training.

Dongzhan Zhou, Xinchi Zhou, Wenwei Zhang et al.

Neural Architecture Search (NAS) achieves significant progress in many computer vision tasks. While many methods have been proposed to improve the efficiency of NAS, the search progress is still laborious because training and evaluating plausible architectures over large search space is time-consuming. Assessing network candidates under a proxy (i.e., computationally reduced setting) thus becomes inevitable. In this paper, we observe that most existing proxies exhibit different behaviors in maintaining the rank consistency among network candidates. In particular, some proxies can be more reliable -- the rank of candidates does not differ much comparing their reduced setting performance and final performance. In this paper, we systematically investigate some widely adopted reduction factors and report our observations. Inspired by these observations, we present a reliable proxy and further formulate a hierarchical proxy strategy. The strategy spends more computations on candidate networks that are potentially more accurate, while discards unpromising ones in early stage with a fast proxy. This leads to an economical evolutionary-based NAS (EcoNAS), which achieves an impressive 400x search time reduction in comparison to the evolutionary-based state of the art (8 vs. 3150 GPU days). Some new proxies led by our observations can also be applied to accelerate other NAS methods while still able to discover good candidate networks with performance matching those found by previous proxy strategies.

Chen Change Loy, Dahua Lin, Wanli Ouyang et al.

This paper presents a review of the 2018 WIDER Challenge on Face and Pedestrian. The challenge focuses on the problem of precise localization of human faces and bodies, and accurate association of identities. It comprises of three tracks: (i) WIDER Face which aims at soliciting new approaches to advance the state-of-the-art in face detection, (ii) WIDER Pedestrian which aims to find effective and efficient approaches to address the problem of pedestrian detection in unconstrained environments, and (iii) WIDER Person Search which presents an exciting challenge of searching persons across 192 movies. In total, 73 teams made valid submissions to the challenge tracks. We summarize the winning solutions for all three tracks. and present discussions on open problems and potential research directions in these topics.