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physics.chem-ph2025
DeepMech: A Machine Learning Framework for Chemical Reaction Mechanism Prediction
Manajit Das, Ajnabiul Hoque, Mayank Baranwal +1
Prediction of complete step-by-step chemical reaction mechanisms (CRMs) remains a major challenge. Whereas the traditional approaches in CRM tasks rely on expert-driven experiments…
physics.chem-ph2024
ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots
Ajnabiul Hoque, Manajit Das, Mayank Baranwal +1
A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway…