361 citations · 619 across the 15 of their papers we have counts for
3 papers · 2 filters
Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design
Hannes Stärk, Bowen Jing, Regina Barzilay +1
A significant amount of protein function requires binding small molecules, including enzymatic catalysis. As such, designing binding pockets for small molecules has several impactf…
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
Task-Agnostic Graph Neural Network Evaluation via Adversarial Collaboration
Xiangyu Zhao, Hannes Stärk, Dominique Beaini +2
It has been increasingly demanding to develop reliable methods to evaluate the progress of Graph Neural Network (GNN) research for molecular representation learning. Existing GNN b…