Geometric deep learning for design of catalysts and molecules

DOI10.1134/S1064562422060151MaRDI QIDQ2693656zbMATH OpenFDO

Authors R. Yu. Lukin, R. A. Grigoriev

Publication date 24 March 2023

Published in Doklady Mathematics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1134/S1064562422060151

zbMATH Keywords

catalysischeminformaticsdeep learninggraph neural networksquantum chemistry

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

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(1)

• CDGCN: conditional de novo drug generative model using graph convolution networks

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