Artificial intelligence (AI) and machine-learning (ML) approaches are the present-day buzzwords finding applications in a host of domains affecting our lives. These approaches use known datasets to train and build models that can predict, or sometimes, make decisions about a task. In one such case, researchers at the Indian Institute of Technology Bombay (IIT Bombay), Mumbai, have in a recent study, developed ML approaches using molecular descriptors for certain types of catalysis that could find use in several therapeutic applications.