23 citations · 26 across the 11 of their papers we have counts for
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cs.AI2025★ 1 cited
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…
cs.LG2025★ 1 cited
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…
physics.comp-ph2025
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…