4 papers · 1 filter
Deep Research in Physical Sciences: A Multi-Agent Framework and Comprehensive Benchmark
Yigeng Jiang, Tengchao Yang, Taoyong Cui +25
Deep research agents are Large Language Model (LLM)-based systems designed for autonomous, multi-step scientific reasoning, and they hold immense potential for accelerating researc…
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…
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…