Nanotechnology

Cognitive science

Pure mathematics

Characterization (materials science)

Mathematics

Domain (mathematical analysis)

Machine learning

Mathematical analysis

Artificial intelligence

Psychology

Materials science

Data science

Computer science

Field (mathematics)

Nature

Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence. Recent progress in machine learning in the chemical sciences and future directions in this field are discussed.

Machine learning for molecular and materials science