A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings-Reference-Cited by-同舟云学术

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A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings

Published:2022-06-16 Issue:7 Volume:18 Page:4586-4593
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wengert Simon¹²,Csányi Gábor³,Reuter Karsten¹,Margraf Johannes T.¹^ORCID

Affiliation:

1. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany

2. Chair of Theoretical Chemistry, Technische Universitát München, 85747 Garching, Germany

3. Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00343

Reference60 articles.

1. Polymorphism in cocrystals: a review and assessment of its significance

2. Aggregation-induced emission

3. Mechanically induced luminescence changes in molecular assemblies

4. International Union of Crystallography Monographs on Crystallography;Bernstein J.,2007

5. Effects of polymorphism on charge transport in organic semiconductors

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