46 citations · 75 across the 18 of their papers we have counts for
18 papers
AgentPanel: Toward a New Paradigm for Human--AI Collaboration in Exploring Scientific Questions
Zhiyao Cui, Qianyi Wang, Haoyang Yan +26
Identifying promising scientific ideas remains an important challenge in research practice. Researchers commonly rely on small-group discussions or one-to-one interactions with a s…
ResearchClawBench: A Benchmark for End-to-End Autonomous Scientific Research
Wanghan Xu, Shuo Li, Tianlin Ye +48
AI coding agents are increasingly used for scientific work, but their end-to-end autonomous research capability remains difficult to verify. We present ResearchClawBench, a benchma…
Coarse-Grained Dynamics with Spatial Disorder and Non-Markovian Memory
Chuyi Liu, Yifeng Guan, Jingyuan Li +1
We introduce the spatial disorder-generalized Langevin equation (SD-GLE), a data-driven method for constructing coarse-grained (CG) dynamics in heterogeneous systems. Unlike conven…
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…
An SO(3)-equivariant reciprocal-space neural potential for long-range interactions
Lingfeng Zhang, Taoyong Cui, Dongzhan Zhou +6
Long-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machi…
Discovery of Interpretable Physical Laws in Materials via Language-Model-Guided Symbolic Regression
Yifeng Guan, Chuyi Liu, Dongzhan Zhou +4
Discovering interpretable physical laws from high-dimensional data is a fundamental challenge in scientific research. Traditional methods, such as symbolic regression, often produc…
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…
ATLAS: A High-Difficulty, Multidisciplinary Benchmark for Frontier Scientific Reasoning
Hongwei Liu, Junnan Liu, Shudong Liu +33
The rapid advancement of Large Language Models (LLMs) has led to performance saturation on many established benchmarks, questioning their ability to distinguish frontier models. Co…
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…
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…
ChemVLM: Exploring the Power of Multimodal Large Language Models in Chemistry Area
Junxian Li, Di Zhang, Xunzhi Wang +16
Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the…
Evidential Deep Learning for Interatomic Potentials
Han Xu, Taoyong Cui, Chenyu Tang +8
Machine learning interatomic potentials (MLIPs) have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. In practice, ML…
Online Test-time Adaptation for Interatomic Potentials
Taoyong Cui, Chenyu Tang, Dongzhan Zhou +5
Machine learning interatomic potentials (MLIPs) enable more efficient molecular dynamics (MD) simulations with ab initio accuracy, which have been used in various domains of physic…
Physical formula enhanced multi-task learning for pharmacokinetics prediction
Ruifeng Li, Dongzhan Zhou, Ancheng Shen +9
Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and…
ChemLLM: A Chemical Large Language Model
Di Zhang, Wei Liu, Qian Tan +12
Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges a…
Geometry-enhanced Pre-training on Interatomic Potentials
Taoyong Cui, Chenyu Tang, Mao Su +6
Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. Howe…