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While Large Language Models (LLMs) have revolutionized scientific text processing, they exhibit a significant capability gap when interpreting chemical reaction diagrams. We identify two fundamental bottlenecks restricting current systems:…

Artificial Intelligence · Computer Science 2026-05-19 Mingyang Rao , Kehua Feng , Zhihui Zhu , Jiangzhen Fu , Hao Yu , Keyan Ding , Huajun Chen

Hallucination has been a major problem for large language models and remains a critical challenge when it comes to multimodality in which vision-language models (VLMs) have to deal with not just textual but also visual inputs. Despite rapid…

Computer Vision and Pattern Recognition · Computer Science 2024-07-23 Zhecan Wang , Garrett Bingham , Adams Yu , Quoc Le , Thang Luong , Golnaz Ghiasi

Multimodal reasoning remains a fundamental challenge in artificial intelligence. Despite substantial advances in text-based reasoning, even state-of-the-art models such as GPT-o3 struggle to maintain strong performance in multimodal…

Computation and Language · Computer Science 2025-09-09 Hao Liang , Ruitao Wu , Bohan Zeng , Junbo Niu , Wentao Zhang , Bin Dong

Molecular optimization is a central task in drug discovery that requires precise structural reasoning and domain knowledge. While large language models (LLMs) have shown promise in generating high-level editing intentions in natural…

Machine Learning · Computer Science 2025-10-17 Wenyu Zhu , Chengzhu Li , Xiaohe Tian , Yifan Wang , Yinjun Jia , Jianhui Wang , Bowen Gao , Ya-Qin Zhang , Wei-Ying Ma , Yanyan Lan

In this study, we introduced a new benchmark consisting of a curated dataset and a defined evaluation process to assess the compositional reasoning capabilities of large language models within the chemistry domain. We designed and validated…

Computation and Language · Computer Science 2025-08-07 Mohammad Khodadad , Ali Shiraee Kasmaee , Mahdi Astaraki , Nicholas Sherck , Hamidreza Mahyar , Soheila Samiee

Vision-Language-Action (VLA) models have demonstrated significant potential for embodied decision-making; however, their application in complex chemical laboratory automation remains restricted by limited long-horizon reasoning and the…

Robotics · Computer Science 2026-04-20 Xu Huang , Weixin Mao , Yinhao Li , Hua Chen , Jiabao Zhao

Scientific research demands sophisticated reasoning over multimodal data, a challenge especially prevalent in biology. Despite recent advances in multimodal large language models (MLLMs) for AI-assisted research, existing multimodal…

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We introduce Materials Agents for Simulation and Theory in…

Large Multimodal Models (LMMs) have achieved remarkable progress across various capabilities; however, complex video reasoning in the scientific domain remains a significant and challenging frontier. Current video benchmarks predominantly…

Computer Vision and Pattern Recognition · Computer Science 2025-10-10 Andong Deng , Taojiannan Yang , Shoubin Yu , Lincoln Spencer , Mohit Bansal , Chen Chen , Serena Yeung-Levy , Xiaohan Wang

Large Multimodal Models (LMMs) exhibit impressive cross-modal understanding and reasoning abilities, often assessed through multiple-choice questions (MCQs) that include an image, a question, and several options. However, many benchmarks…

Computer Vision and Pattern Recognition · Computer Science 2025-02-28 Jinsheng Huang , Liang Chen , Taian Guo , Fu Zeng , Yusheng Zhao , Bohan Wu , Ye Yuan , Haozhe Zhao , Zhihui Guo , Yichi Zhang , Jingyang Yuan , Wei Ju , Luchen Liu , Tianyu Liu , Baobao Chang , Ming Zhang

Large Language Models (LLMs) demonstrate strong performance but often lack interpretable reasoning. This paper introduces the Multi-Agent Collaboration Framework for Diverse Thinking Modes (DiMo), which enhances both performance and…

Computation and Language · Computer Science 2025-10-21 Zhixuan He , Yue Feng

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…

Chemical Physics · Physics 2025-06-11 Thang D. Pham , Aditya Tanikanti , Murat Keçeli

Recently, the physical capabilities of (M)LLMs have garnered increasing attention. However, existing benchmarks for physics suffer from two major gaps: they neither provide systematic and up-to-date coverage of real-world physics…

The paper introduces SceMQA, a novel benchmark for scientific multimodal question answering at the college entrance level. It addresses a critical educational phase often overlooked in existing benchmarks, spanning high school to…

Artificial Intelligence · Computer Science 2024-02-09 Zhenwen Liang , Kehan Guo , Gang Liu , Taicheng Guo , Yujun Zhou , Tianyu Yang , Jiajun Jiao , Renjie Pi , Jipeng Zhang , Xiangliang Zhang

Building precise simulations of the real world and invoking numerical solvers to answer quantitative problems is an essential requirement in engineering and science. We present FEABench, a benchmark to evaluate the ability of large language…

Artificial Intelligence · Computer Science 2025-04-09 Nayantara Mudur , Hao Cui , Subhashini Venugopalan , Paul Raccuglia , Michael P. Brenner , Peter Norgaard

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic…

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…

Machine Learning · Computer Science 2025-06-13 Mengsong Wu , YaFei Wang , Yidong Ming , Yuqi An , Yuwei Wan , Wenliang Chen , Binbin Lin , Yuqiang Li , Tong Xie , Dongzhan Zhou

Recent advancements in Large Vision-Language Models (LVLMs) have significantly enhanced their ability to integrate visual and linguistic information, achieving near-human proficiency in tasks like object recognition, captioning, and visual…

Computer Vision and Pattern Recognition · Computer Science 2025-05-14 Zhikai Wang , Jiashuo Sun , Wenqi Zhang , Zhiqiang Hu , Xin Li , Fan Wang , Deli Zhao

Emotions conveyed through voice and face shape engagement and context in human AI interaction. Despite rapid progress in omni modal large language models, the holistic evaluation of emotional reasoning with audiovisual cues remains limited.…

Amodal completion, the task of inferring invisible object parts, faces significant challenges in maintaining semantic consistency and structural integrity. Prior progressive approaches are inherently limited by inference instability and…

Computer Vision and Pattern Recognition · Computer Science 2025-12-25 Hongxing Fan , Shuyu Zhao , Jiayang Ao , Lu Sheng