Machine Learning for Chemical Reactions.

Chemical Reviews
Markus Meuwly

Abstract

Machine learning (ML) techniques applied to chemical reactions have a long history. The present contribution discusses applications ranging from small molecule reaction dynamics to computational platforms for reaction planning. ML-based techniques can be particularly relevant for problems involving both computation and experiments. For one, Bayesian inference is a powerful approach to develop models consistent with knowledge from experiments. Second, ML-based methods can also be used to handle problems that are formally intractable using conventional approaches, such as exhaustive characterization of state-to-state information in reactive collisions. Finally, the explicit simulation of reactive networks as they occur in combustion has become possible using machine-learned neural network potentials. This review provides an overview of the questions that can and have been addressed using machine learning techniques, and an outlook discusses challenges in this diverse and stimulating field. It is concluded that ML applied to chemistry problems as practiced and conceived today has the potential to transform the way with which the field approaches problems involving chemical reactions, in both research and academic teaching.

References

Oct 20, 1975·Biochimica Et Biophysica Acta·B W Matthews
Apr 1, 1982·Proceedings of the National Academy of Sciences of the United States of America·J J Hopfield
Jan 23, 1999·Current Opinion in Chemical Biology·D J TantilloK N Houk
Mar 9, 1992·Physical Review Letters·R S Judson, H Rabitz
Jul 20, 2002·Biophysical Chemistry·Markus MeuwlyMartin Karplus
Feb 8, 2003·Annual Review of Biophysics and Biomolecular Structure·Arieh Warshel
Mar 12, 2004·Annual Review of Physical Chemistry·T HollebeekH Rabitz
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Jul 21, 2004·Journal of Computational Chemistry·Chris OostenbrinkWilfred F van Gunsteren
Jun 11, 2005·The Journal of Chemical Physics·Vitali Deev, Michael A Collins
Oct 22, 2005·Physical Chemistry Chemical Physics : PCCP·John M Herbert, Martin Head-Gordon
Dec 6, 2005·Biophysical Journal·David R Nutt, Markus Meuwly
Jan 1, 1965·Proceedings of the National Academy of Sciences of the United States of America·J Lederberg
Aug 10, 2006·Chemical Reviews·Jiali GaoDonald G Truhlar
Oct 14, 2006·Annual Review of Physical Chemistry·Daniel T Gillespie
May 16, 2007·Physical Review Letters·Jörg Behler, Michele Parrinello
Oct 10, 1969·Science·E J Corey, W T Wipke
Sep 9, 1977·Science·H L GelernterJ E Searleman
Aug 9, 2008·Proceedings of the National Academy of Sciences of the United States of America·Brianna R HeazlewoodJoel M Bowman
Jan 29, 2009·Angewandte Chemie·Hans Martin Senn, Walter Thiel
Jul 1, 2009·International Journal of Molecular Sciences·Nadia Balucani
Feb 9, 2010·The Journal of Physical Chemistry. B·Jay W PonderTeresa Head-Gordon
Oct 12, 2010·Accounts of Chemical Research·Joseph S FranciscoHua-Gen Yu
Mar 15, 2011·Physical Chemistry Chemical Physics : PCCP·Joel M BowmanBina Fu
Apr 26, 2011·The Journal of Chemical Physics·Jonathan RoslundHerschel Rabitz
Aug 27, 2011·Chemical Reviews·Mark S GordonLyudmila V Slipchenko
Oct 15, 2011·Physical Chemistry Chemical Physics : PCCP·Attila G CsászárGábor Czakó
Jan 31, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Karim FarahMichael C Böhm
Feb 24, 2012·Proceedings of the National Academy of Sciences of the United States of America·Heidi K PrivettStephen L Mayo
May 1, 2012·Journal of Computational Chemistry·Christian KramerMarkus Meuwly
Sep 18, 2012·Journal of Chemical Information and Modeling·Matthew A Kayala, Pierre Baldi
Dec 20, 2012·The Journal of Chemical Physics·John C Tully
Mar 26, 2013·Angewandte Chemie·Gert KissK N Houk
Apr 6, 2013·Biochemistry·Marc W van der Kamp, Adrian J Mulholland
Aug 2, 2013·The Journal of Chemical Physics·Yuliya PaukkuDonald G Truhlar
Oct 12, 2013·The Journal of Physical Chemistry. a·Peter SebaldPeter Botschwina
Oct 29, 2013·Journal of Chemical Theory and Computation·Yue ShiPengyu Ren
Mar 25, 2014·The Journal of Physical Chemistry. B·Jesse G McDaniel, J R Schmidt
May 23, 2014·Environmental Science & Technology·Sui SoGabriel da Silva
Apr 30, 1998·The Journal of Physical Chemistry. B·A D MacKerellM Karplus

❮ Previous
Next ❯

Citations

Jul 17, 2021·The Journal of Physical Chemistry Letters·Meenu UpadhyayMarkus Meuwly
Jul 10, 2021·The Journal of Chemical Physics·Julia WestermayrReinhard J Maurer
Nov 5, 2021·Journal of Chemical Information and Modeling·Esther Heid, William H Green

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.