J. Chem. Phys. 2017

SchNet - a deep learning architecture for molecules and materials

J. Chem. Phys. 2017 atomistic-machine-learning/schnetpack

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics.

DRUG DISCOVERY FORMATION ENERGY IMAGE RETRIEVAL SPEECH RECOGNITION