Gradual Optimization Learning for Conformational Energy Minimization

5 November 2023

Alexey Skrynnik

Dmitry Vetrov

Papers citing "Gradual Optimization Learning for Conformational Energy Minimization"

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Title
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Peter K. Eastman P. Behara David L. Dotson Raimondas Galvelis John E. Herr ... J. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni de Fabritiis T. Markland 24 105 0 21 Sep 2022
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 188 1,218 0 08 Jan 2021