2 papers
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-ph2025
Efficient Machine Learning Approach for Yield Prediction in Chemical Reactions
Supratim Ghosh, Nupur Jain, Raghavan B. Sunoj
Developing machine learning (ML) models for yield prediction of chemical reactions has emerged as an important use case scenario in very recent years. In this space, reaction datas…