Physics-Inspired Structural Representations for Molecules and Materials-Reference-Cited by-同舟云学术

Physics-Inspired Structural Representations for Molecules and Materials

Published:2021-07-26 Issue:16 Volume:121 Page:9759-9815
ISSN:0009-2665
Container-title:Chemical Reviews
language:en
Short-container-title:Chem. Rev.

Author:

Musil Felix¹²^ORCID,Grisafi Andrea¹^ORCID,Bartók Albert P.³,Ortner Christoph⁴^ORCID,Csányi Gábor⁵^ORCID,Ceriotti Michele¹²^ORCID

Affiliation:

1. Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

3. Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom

4. University of British Columbia, Vancouver, British Columbia V6T 1Z2, Canada

5. Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, United Kingdom

Funder

Schweizerischer Nationalfonds zur F??rderung der Wissenschaftlichen Forschung

Publisher

American Chemical Society (ACS)

Subject

General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.1c00021

Reference353 articles.

1. Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

2. Inverse molecular design using machine learning: Generative models for matter engineering

3. Low-dimensional, free-energy landscapes of protein-folding reactions by nonlinear dimensionality reduction

4. Simplifying the representation of complex free-energy landscapes using sketch-map

5. Metadynamics in the conformational space nonlinearly dimensionally reduced by Isomap

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