Understanding reactivity descriptors in ab initio design of a heterogeneous catalyst using machine learning approaches

Amrish Kumar2024-12-132024-05-01http://ir.iitd.ac.in/handle/123456789/5533enGradient boosting regression | Non-oxidative dehydrogenation | Catalytic activity | Microkinetic modelling | Artificial neural network | Reaction mechanismsUnderstanding reactivity descriptors in ab initio design of a heterogeneous catalyst using machine learning approachesThesis