Geometric graph is a special kind of graph with geometric features, which is vital to model
many scientific problems. Unlike generic graphs, geometric graphs often exhibit physical …

Molecule inverse folding has been a long-standing challenge in chemistry and biology, with
the potential to revolutionize drug discovery and material science. Despite specified models …

Pretraining on a large number of unlabeled 3D molecules has showcased superiority in
various scientific applications. However, prior efforts typically focus on pretraining models on …

Understanding and leveraging the 3D structures of proteins is central to a variety of
biological and drug discovery tasks. While deep learning has been applied successfully for …

Designing small-molecule-binding proteins, such as enzymes and biosensors, is essential
in protein biology and bioengineering. Generating high-fidelity protein pockets—areas …

Protein language models have demonstrated significant potential in the field of protein
engineering. However, current protein language models primarily operate at the residue …

Protein language models have demonstrated significant potential in the field of protein
engineering. However, current protein language models primarily operate at the residue …