Many proteins exert their function by switching among different structures. Knowing the
conformational ensembles affiliated with these states is critical to elucidate key mechanistic …

Due to their high target specificity and binding affinity, therapeutic antibodies are currently
the largest class of biotherapeutics. The traditional largely empirical antibody development …

We introduce AbDiffuser, an equivariant and physics-informed diffusion model for the joint
generation of antibody 3D structures and sequences. AbDiffuser is built on top of a new …

Equivariant Transformers such as Equiformer have demonstrated the efficacy of applying
Transformers to the domain of 3D atomistic systems. However, they are still limited to small …

Immune receptor proteins play a key role in the immune system and have shown great
promise as biotherapeutics. The structure of these proteins is critical for understanding their …

Recent advances in computational modelling of atomic systems, spanning molecules,
proteins, and materials, represent them as geometric graphs with atoms embedded as …

A long-standing goal of science is to accurately simulate large molecular systems using
quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical …

Deep learning has achieved impressive results in various fields such as computer vision
and natural language processing, making it a powerful tool in biology. Its applications now …

Antibodies are versatile proteins with both the capacity to bind a broad range of targets and
a proven track record as some of the most successful therapeutics. However, the …

Recent breakthroughs in protein structure prediction have increasingly relied on the use of
deep neural networks. These recent methods are notable in that they produce 3-D atomic …