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Molecular Conformer Search with Low-Energy Latent Space. | LitMetric

Molecular Conformer Search with Low-Energy Latent Space.

J Chem Theory Comput

Department of Applied Physics, Aalto University, Espoo 00076, Finland.

Published: July 2022

AI Article Synopsis

Article Abstract

Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as features and explore the possibility of performing molecular conformer search in a latent space with a generative model named variational auto-encoder (VAE). We bias the VAE towards low-energy molecular configurations to generate more informative data. In this way, we can effectively build a reliable energy model for the low-energy potential energy surface. After the energy model has been built, we extract local-minimum conformations and refine them with structure optimization. We have tested and benchmarked our low-energy latent-space (LOLS) structure search method on organic molecules with 5-9 searching dimensions. Our results agree with previous studies.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281398PMC
http://dx.doi.org/10.1021/acs.jctc.2c00290DOI Listing

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