Machine learning of solvent effects on molecular spectra and reactions-Reference-Cited by-同舟云学术

Machine learning of solvent effects on molecular spectra and reactions

Published:2021 Issue:34 Volume:12 Page:11473-11483
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Gastegger Michael¹^ORCID,Schütt Kristof T.¹²^ORCID,Müller Klaus-Robert¹²³⁴

Affiliation:

1. Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany

2. Berlin Institute for the Foundations of Learning and Data, 10587 Berlin, Germany

3. Department of Artificial Intelligence, Korea University, Anam-dong, Seongbuk-gu, Seoul 02841, Korea

4. Max-Planck-Institut für Informatik, 66123 Saarbrücken, Germany

Abstract

A machine learning approach for modeling the influence of external environments and fields on molecules has been developed, which allows the prediction of various types of molecular spectra in vacuum and under implicit and explicit solvation.

Funder

Bundesministerium für Bildung und Forschung

Deutsche Forschungsgemeinschaft

Horizon 2020

Korea University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D1SC02742E

Reference68 articles.

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3. Inverse design in search of materials with target functionalities

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

5. Exploring chemical compound space with quantum-based machine learning

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