57 citations · 99 across the 12 of their papers we have counts for
4 papers · 1 filter
Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics
Lianhao Zhou, Hongyi Ling, Cong Fu +14
Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous sys…
A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials
Cong Fu, Yuchao Lin, Zachary Krueger +8
Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theor…
Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations
Yuchao Lin, Cong Fu, Zachary Krueger +6
-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor…
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials
Cong Fu, Yuchao Lin, Zachary Krueger +6
Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obt…