Health AI Central
Peer-Reviewed Publication
Chem Soc Rev2026;55(12):6768-6813.June 22, 2026Journal Article

An overview of reaction outcome prediction with physics-based and data-driven methods.

Joonyoung F Joung1,2, Nicholas Casetti1, Priyanka Raghavan1, Connor W Coley1,3
1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA. ccoley@mit.edu.
2Department of Chemistry, Kookmin University, 77 Jeongneung-ro, Seongbuk-gu, Seoul, 02707, Republic of Korea. jjoung@kookmin.ac.kr.
3Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
PubMed DOI

Abstract

The prediction of reaction outcomes is a longstanding challenge in chemistry, with the ability to do so serving as a direct reflection of our understanding of chemical reactivity. Accurately predicting reaction products is crucial not only for synthetic planning but also for designing reaction pathways and experiments in silico. This review explores the diverse methodologies used to predict reacti…

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