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physics.chem-ph2026
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…
physics.chem-ph2025
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…