Finding Reaction Mechanism Pathways with Deep Reinforcement Learning and Heuristic Search

Rojina Panta, Mohammadamin Tavakoli, Christian Geils, Pierre Baldi, Forest Agostinelli

Published: 22 Sept 2025, Last Modified: 03 Jan 2026WiML @ NeurIPS 2025EveryoneRevisionsBibTeXCC BY 4.0
Keywords: Reaction Mechanisms, Reinforcement Learning
Submission Number: 69