Constrained Bayesian optimization for automatic chemical design using variational autoencoders-Reference-Cited by-同舟云学术

Constrained Bayesian optimization for automatic chemical design using variational autoencoders

Published:2020 Issue:2 Volume:11 Page:577-586
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Griffiths Ryan-Rhys¹²³⁴^ORCID,Hernández-Lobato José Miguel⁵³⁴⁶⁷

Affiliation:

1. Cavendish Laboratory

2. Department of Physics

3. University of Cambridge

4. UK

5. Department of Engineering

6. Alan Turing Institute

7. London

Abstract

Automatic Chemical Design is a framework for generating novel molecules with optimized properties.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/C9SC04026A

Reference111 articles.

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5. Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

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