Department of Computer Science, University of California, Irvine; Department of Chemistry, University of California, Irvine
Mohammadamin Tavakoli, Pierre Baldi, Ann Marie Carlton, Yin Ting Chiu, Alexander Shmakov, David Van Vranken
Chemistry;Reactions;Contrastive;Radical;Graph
AI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning