Details

Autor(en) / Beteiligte

• Dral, Pavlo O

Titel

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

Ist Teil von

• Chemical communications (Cambridge, England), 2024-03, Vol.6 (24), p.324-3258

Ort / Verlag

England: Royal Society of Chemistry

Erscheinungsjahr

2024

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. AI-enhanced computational chemistry methods such as AIQM1 break through the limitations of the traditional quantum chemistry.