Generating reaction trees with cascaded variational autoencoders-Reference-Cited by-同舟云学术

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Generating reaction trees with cascaded variational autoencoders

Published:2022-01-28 Issue:4 Volume:156 Page:044117
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Nguyen Dai Hai¹^ORCID,Tsuda Koji¹²³^ORCID

Affiliation:

1. Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa, Chiba 277-8561, Japan

2. RIKEN Center for Advanced Intelligence Project, 1-4-1 Nihonbashi, Chuo-ku, Tokyo 103-0027, Japan

3. Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, Ibaraki 305-0047, Japan

Funder

Exploratory Research for Advanced Technology

Japan Agency for Medical Research and Development

NEDO

Cabinet Office, Government of Japan

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0076749

Reference25 articles.

1. Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

2. ChemTS: an efficient python library for de novo molecular generation

3. A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space

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