VGAE-MCTS: A New Molecular Generative Model Combining the Variational Graph Auto-Encoder and Monte Carlo Tree Search
Author:
Affiliation:
1. Graduate School of Medicine, Kyoto University, 53 Shogoin-kawaharacho, Sakyo-ku, Kyoto-shi, Kyoto 606-8507, Japan
2. HPC- and AI-driven Drug Development Platform Division, RIKEN Center for Computational Science, Kobe-shi, Hyogo 650-0047, Japan
Funder
Japan Agency for Medical Research and Development
Moonshot Research and Development Program
Japan Society for the Promotion of Science
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01220
Reference59 articles.
1. Innovation in the pharmaceutical industry: New estimates of R&D costs
2. Enhancing preclinical drug discovery with artificial intelligence
3. Machine learning for molecular and materials science
4. Chemical space and biology
5. Inverse molecular design using machine learning: Generative models for matter engineering
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