About the Research
Research Theme
Computational chemistry
Keyword
Machine learning, Retrosynthesis, Reaction mechanism, Organic chemistry
Research Outline
See my CV.
Representative Research Achievements
- DeepMech: A Machine Learning Framework for Chemical Reaction Mechanism Prediction
M. Das, A. Hoque, M. Baranwal, R. B. Sunoj, Chem. Sci., 2026.
DOI: 10.1039/d6sc02809h - ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots
A. Hoque, M. Das, M. Baranwal, R. B. Sunoj, European Conference on Artificial Intelligence, 2024, 392, 2645–2652.
DOI: 10.3233/FAIA240796 - Machine Learning Studies on Asymmetric Relay Heck Reaction—Potential Avenues for Reaction Development
M. Das, P. Sharma, R. B. Sunoj, J. Chem. Phys., 2022, 156, 114303.
DOI: 10.1063/5.0084432