MolSSI Workshop: Machine Learning and Chemistry: Challenges on the Way Forward – MolSSI

In recent years, the field of machine learning (ML) has seen an incredible surge in interest. From image classifiers to board games, ML and big data and internet are making large impacts in nearly every field. Chemistry and molecular science in general are no different. ML and informatics techniques have demonstrated strong success in different aspects of chemistry. The success stories so far include, but are not limited to (a) facilitating extremely high throughput screening methods for understanding complex chemical processes and for formulating materials with desirable properties, (b) automated enhanced sampling approaches for tackling the rare event problem in classical and ab initio simulations, (c) speeding up the rational design of inhibitors for treating complex diseases.