Artificial intelligence: The future for organic chemistry?

Jean Michel Brunel (1) , Franck Peiretti (2)

1 MCT - Membranes et cibles thérapeutiques
2 C2VN - Centre recherche en CardioVasculaire et Nutrition = Center for CardioVascular and Nutrition research

Based on a recent article "Predicting reaction performance in C-N cross-coupling using machine learning" appearing in Science we had decided to highlight the way forward for artificial intelligence in chemistry. Synthesis of molecules remains one of the most important challenges in organic chemistry and the standard approach involved by a chemist to solve a problem is based on experience and constitutes a repetitive, time-consuming task often resulting in non-optimized solutions. Thus, considering the recent phenomenal progresses that have been made in machine-learning, there is little doubt that these systems, once fully operational in organic chemistry, will dramatically speed up development of new drugs and will constitute the future of chemistry.

Keywords: C-N cross-coupling; Organic chemistry; Artificial intelligence

Domains: Chemical Sciences; Life Sciences [q-bio]

Jean Michel Brunel, Franck Peiretti. Artificial intelligence: The future for organic chemistry?. ACS Omega, 2018, 3 (10), pp.13263-13266. ⟨10.1021/acsomega.8b01773⟩. ⟨hal-01980645v2⟩