most citedProteina: Scaling Flow-based Protein Structure Generative Models

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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…