Multi-fidelity prediction of molecular optical peaks with deep learning-Reference-Cited by-同舟云学术

Multi-fidelity prediction of molecular optical peaks with deep learning

Published:2022 Issue:4 Volume:13 Page:1152-1162
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Greenman Kevin P.¹^ORCID,Green William H.¹^ORCID,Gómez-Bombarelli Rafael²^ORCID

Affiliation:

1. Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave, Cambridge, MA 02139, USA

2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave, Cambridge, MA 02139, USA

Abstract

A multi-fidelity deep learning approach that utilizes data from both experiments and physics-based calculations predicts molecular absorption peaks with higher accuracy and generalizability than existing methods.

Funder

Defense Advanced Research Projects Agency

Division of Graduate Education

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D1SC05677H

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3. The Quest for Highly Accurate Excitation Energies: A Computational Perspective

4. Dye chemistry with time-dependent density functional theory

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