59 citations · 158 across the 14 of their papers we have counts for
4 papers · 1 filter
SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism
Erh-Wei Sheng, Beom Seok Kang, Yuchao Lin +2
Predicting molecular magnetism often requires electronic-structure calculations with spin-orbit coupling (SOC), which are costly to repeat across many molecules. The underlying ele…
Equivariant Flow Matching for Electron Density Prediction
Chenxing Liang, Chengdong Wang, Yuchao Lin +2
Machine learning surrogates for density functional theory (DFT) have been increasingly used to reduce the cost of first-principles calculations. In this arena, predicting real-spac…
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…
Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction
Yuchao Lin, Keqiang Yan, Youzhi Luo +3
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such re…