Abstract Machine learning plays an increasingly important role in many areas of chemistry
and materials science, being used to predict materials properties, accelerate simulations …

Geometric deep learning (GDL) is based on neural network architectures that incorporate
and process symmetry information. GDL bears promise for molecular modelling applications …

Creating fast and accurate force fields is a long-standing challenge in computational
chemistry and materials science. Recently, Equivariant Message Passing Neural Networks …

Three billion years of evolution has produced a tremendous diversity of protein molecules,
but the full potential of proteins is likely to be much greater. Accessing this potential has …

Predicting how a drug-like molecule binds to a specific protein target is a core problem in
drug discovery. An extremely fast computational binding method would enable key …

We show that standard Transformers without graph-specific modifications can lead to
promising results in graph learning both in theory and practice. Given a graph, we simply …

We observe that despite their hierarchical convolutional nature, the synthesis process of
typical generative adversarial networks depends on absolute pixel coordinates in an …

How can we imbue robots with the ability to manipulate objects precisely but also to reason
about them in terms of abstract concepts? Recent works in manipulation have shown that …

Biological systems understand the world by simultaneously processing high-dimensional
inputs from modalities as diverse as vision, audition, touch, proprioception, etc. The …

RNA molecules adopt three-dimensional structures that are critical to their function and of
interest in drug discovery. Few RNA structures are known, however, and predicting them …