AI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning

Part of Advances in Neural Information Processing Systems 36 (NeurIPS 2023) Main Conference Track

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Mohammadamin Tavakoli, Pierre Baldi, Ann Marie Carlton, Yin Ting Chiu, Alexander Shmakov, David Van Vranken


Deep learning-based reaction predictors have undergone significant architectural evolution. However, their reliance on reactions from the US Patent Office results in a lack of interpretable predictions and limited generalizability to other chemistry domains, such as radical and atmospheric chemistry. To address these challenges, we introduce a new reaction predictor system, RMechRP, that leverages contrastive learning in conjunction with mechanistic pathways, the most interpretable representation of chemical reactions. Specifically designed for radical reactions, RMechRP provides different levels of interpretation of chemical reactions. We develop and train multiple deep-learning models using RMechDB, a public database of radical reactions, to establish the first benchmark for predicting radical reactions. Our results demonstrate the effectiveness of RMechRP in providing accurate and interpretable predictions of radical reactions, and its potential for various applications in atmospheric chemistry.