28 papers
Support Operation Factorization: Compositional Readout of Frozen Vision Encoders under Controlled Interventions
Zhongyao Wang, Wanli Ouyang, Taoyong Cui +1
Compositional analysis of frozen vision encoders should determine both what changed and where it changed. Standard factor probes score these axes separately, however, and can rewar…
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…
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…
PolyReal: A Benchmark for Real-World Polymer Science Workflows
Wanhao Liu, Weida Wang, Jiaqing Xie +12
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…
Equivariant Evidential Deep Learning for Interatomic Potentials
Zhongyao Wang, Taoyong Cui, Jiawen Zou +5
Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying ext…
Pixel2Phys: Distilling Governing Laws from Visual Dynamics
Ruikun Li, Jun Yao, Yingfan Hua +5
Discovering physical laws directly from high-dimensional visual data is a long-standing human pursuit but remains a formidable challenge for machines, representing a fundamental go…