Issue 24, 2024

AI in computational chemistry through the lens of a decade-long journey

Abstract

This article gives a perspective on the progress of AI tools in computational chemistry through the lens of the author's decade-long contributions put in the wider context of the trends in this rapidly expanding field. This progress over the last decade is tremendous: while a decade ago we had a glimpse of what was to come through many proof-of-concept studies, now we witness the emergence of many AI-based computational chemistry tools that are mature enough to make faster and more accurate simulations increasingly routine. Such simulations in turn allow us to validate and even revise experimental results, deepen our understanding of the physicochemical processes in nature, and design better materials, devices, and drugs. The rapid introduction of powerful AI tools gives rise to unique challenges and opportunities that are discussed in this article too.

Graphical abstract: AI in computational chemistry through the lens of a decade-long journey

Article information

Article type
Feature Article
Submitted
02 Jan 2024
Accepted
26 Feb 2024
First published
27 Feb 2024
This article is Open Access
Creative Commons BY license

Chem. Commun., 2024,60, 3240-3258

AI in computational chemistry through the lens of a decade-long journey

P. O. Dral, Chem. Commun., 2024, 60, 3240 DOI: 10.1039/D4CC00010B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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