Process (computing)

Philosophy

Pure mathematics

Materials science

Molecular descriptor

Field (mathematics)

Operating system

Computer science

Abstraction

Stereochemistry

Nanotechnology

Mathematics

Epistemology

Quantitative structure–activity relationship

Data science

Artificial intelligence

Chemistry

Deep learning

Machine learning

Molecular model

Nature Machine Intelligence

Geometric deep learning (GDL) is based on neural network architectures that incorporate and process symmetry information. GDL bears promise for molecular modelling applications that rely on molecular representations with different symmetry properties and levels of abstraction. This Review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction and quantum chemistry. It contains an introduction to the principles of GDL, as well as relevant molecular representations, such as molecular graphs, grids, surfaces and strings, and their respective properties. The current challenges for GDL in the molecular sciences are discussed, and a forecast of future opportunities is attempted. Geometric representations are becoming more important in molecular deep learning as the spatial structure of molecules contains important information about their properties. Kenneth Atz and colleagues review current progress and challenges in this emerging field of geometric deep learning.

Geometric deep learning on molecular representations