Bayesian optimization for conformer generation

Chan, LC; Hutchison, GR; Morris, GM

Hutchison, GR (reprint author), Univ Pittsburgh, Dept Chem & Chem Engn, 219 Parkman Ave, Pittsburgh, PA 15260 USA.

JOURNAL OF CHEMINFORMATICS, 2019; 11 ():

Abstract

Generating low-energy molecular conformers is a key task for many areas of computational chemistry, molecular modeling and cheminformatics. Most curre......

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