93 citations · 246 across the 42 of their papers we have counts for
46 papers
Probing Scientific General Intelligence of LLMs with Scientist-Aligned Workflows
Wanghan Xu, Yuhao Zhou, Yifan Zhou +104
Despite advances in scientific AI, a coherent framework for Scientific General Intelligence (SGI)-the ability to autonomously conceive, investigate, and reason across scientific do…
VASP Agent: An Agentic Framework for Autonomous First-principles Calculations
Zeyu Xia, Jinzhe Ma, Congjie Zheng +11
Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for auton…
SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
Zhuo Yang, Jiaqing Xie, Shuaike Shen +13
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 S…
HiPhO: How Far Are (M)LLMs from Humans in the Latest High School Physics Olympiad Benchmark?
Fangchen Yu, Haiyuan Wan, Qianjia Cheng +14
Recently, the physical capabilities of (M)LLMs have garnered increasing attention. However, existing benchmarks for physics suffer from two major gaps: they neither provide systema…
ChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System
Dong Han, Zhehong Ai, Pengxiang Cai +16
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. Her…
CMPhysBench: A Benchmark for Evaluating Large Language Models in Condensed Matter Physics
Weida Wang, Dongchen Huang, Jiatong Li +32
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…
Chem3DLLM: 3D Multimodal Large Language Models for Chemistry
Lei Jiang, Shuzhou Sun, Biqing Qi +5
In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality.…
A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontiers
Ming Hu, Chenglong Ma, Wei Li +117
Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the compl…
From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery
Jiaqi Wei, Yuejin Yang, Xiang Zhang +24
Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pi…
SynBrain: Enhancing Visual-to-fMRI Synthesis via Probabilistic Representation Learning
Weijian Mai, Jiamin Wu, Yu Zhu +6
Deciphering how visual stimuli are transformed into cortical responses is a fundamental challenge in computational neuroscience. This visual-to-neural mapping is inherently a one-t…
Iterative Pretraining Framework for Interatomic Potentials
Taoyong Cui, Zhongyao Wang, Dongzhan Zhou +5
Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physica…
Multimodal-Guided Dynamic Dataset Pruning for Robust and Efficient Data-Centric Learning
Suorong Yang, Peijia Li, Yujie Liu +5
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…
CheMatAgent: Enhancing LLMs for Chemistry and Materials Science through Tree-Search Based Tool Learning
Mengsong Wu, YaFei Wang, Yidong Ming +7
Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the diffic…
SELT: Self-Evaluation Tree Search for LLMs with Task Decomposition
Mengsong Wu, Di Zhang, Yuqiang Li +2
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 i…
Scaling Physical Reasoning with the PHYSICS Dataset
Shenghe Zheng, Qianjia Cheng, Junchi Yao +9
Large Language Models (LLMs) have achieved remarkable progress on advanced reasoning tasks such as mathematics and coding competitions. Meanwhile, physics, despite being both reaso…
Control-R: Towards controllable test-time scaling
Di Zhang, Weida Wang, Junxian Li +10
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…
LabUtopia: High-Fidelity Simulation and Hierarchical Benchmark for Scientific Embodied Agents
Rui Li, Zixuan Hu, Wenxi Qu +13
Scientific embodied agents play a crucial role in modern laboratories by automating complex experimental workflows. Compared to typical household environments, laboratory settings…
MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search
Zonglin Yang, Wanhao Liu, Ben Gao +7
Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical m…
MOOSE-Chem3: Toward Experiment-Guided Hypothesis Ranking via Simulated Experimental Feedback
Wanhao Liu, Zonglin Yang, Jue Wang +7
Hypothesis ranking is vital for automated scientific discovery, especially in cost-intensive, throughput-limited natural science domains. Current methods focus on pre-experiment ra…
ChemMLLM: Chemical Multimodal Large Language Model
Qian Tan, Di Zhang, Dongzhan Zhou +8
Recent years have seen rapid progress in multimodal large language models (MLLMs) in the field of chemistry. However, chemical MLLMs that can handle cross-modal understanding and g…
CMT: A Cascade MAR with Topology Predictor for Multimodal Conditional CAD Generation
Jianyu Wu, Yizhou Wang, Xiangyu Yue +5
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-s…
TokenCarve: Information-Preserving Visual Token Compression in Multimodal Large Language Models
Xudong Tan, Peng Ye, Chongjun Tu +5
Multimodal Large Language Models (MLLMs) are becoming increasingly popular, while the high computational cost associated with multimodal data input, particularly from visual tokens…
Attention Reallocation: Towards Zero-cost and Controllable Hallucination Mitigation of MLLMs
Chongjun Tu, Peng Ye, Dongzhan Zhou +4
Multi-Modal Large Language Models (MLLMs) stand out in various tasks but still struggle with hallucinations. While recent training-free mitigation methods mostly introduce addition…
ResearchBench: Benchmarking LLMs in Scientific Discovery via Inspiration-Based Task Decomposition
Yujie Liu, Zonglin Yang, Tong Xie +7
Large language models (LLMs) have shown potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lac…