5 citations · 5 across the 1 of their papers we have counts for
3 papers
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…
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…
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…