Direct Molecular Conformation Generation

Published: 25 Oct 2022, Last Modified: 28 Feb 2023Accepted by TMLREveryoneRevisionsBibTeX
Abstract: Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous methods usually first predict the interatomic distances, the gradients of interatomic distances or the local structures (e.g., torsion angles) of a molecule, and then reconstruct its 3D conformation. How to directly generate the conformation without the above intermediate values is not fully explored. In this work, we propose a method that directly predicts the coordinates of atoms: (1) the loss function is invariant to roto-translation of coordinates and permutation of symmetric atoms; (2) the newly proposed model adaptively aggregates the bond and atom information and iteratively refines the coordinates of the generated conformation. Our method achieves the best results on GEOM-QM9 and GEOM-Drugs datasets. Further analysis shows that our generated conformations have closer properties (e.g., HOMO-LUMO gap) with the groundtruth conformations. In addition, our method improves molecular docking by providing better initial conformations. All the results demonstrate the effectiveness of our method and the great potential of the direct approach. The code is released at \url{https://github.com/DirectMolecularConfGen/DMCG}.
Submission Length: Long submission (more than 12 pages of main content)
Video: https://drive.google.com/file/d/1p_-NHOWBH3oiPFuaJiskXYWGdmRmwtLK/view?usp=sharing
Code: https://github.com/DirectMolecularConfGen/DMCG
Assigned Action Editor: ~Stanislaw_Kamil_Jastrzebski1
License: Creative Commons Attribution 4.0 International (CC BY 4.0)
Submission Number: 199
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