Полынский М.В. - Towards Artificial Intelligence in Chemistry via the Rational Design - Lecture 10

Rational Design of Catalysts 00:00:19 Introduction 00:01:22 Catalyst 00:10:53 Catalytic activity 00:23:03 Deactivation via Catalyst Poisoning 00:25:44 Why Multivariate Optimization is Important 00:29:35 Feature importance for multiparametric optimization 00:53:53 Molecular volcano plots for homogeneous catalyst prediction 01:15:23 Brønsted-Evans-Polanyi Relation and ML for fast prediction of a heterogeneous catalytic mechanism 01:19:53 Coupling high-throughput experimentation with ML for catalyst prediction Ссылка на плейлист: