Diffusion models have emerged as powerful tools for molecular generation, particularly in
the context of 3D molecular structures. Inspired by nonequilibrium statistical physics, these …

Accurately predicting protein–ligand interactions is crucial for understanding cellular
processes. We introduce SurfDock, a deep-learning method that addresses this challenge …

Molecular docking is a crucial technique for elucidating protein–ligand interactions. Machine
learning-based docking methods offer promising advantages over traditional approaches …

Diffusion models have emerged as a recent successful paradigm for molecular docking.
However, these methods treat the protein either as a rigid structure, or force the model to fold …

Molecular docking is a crucial technique for elucidating protein-ligand interactions. Machine
learning-based docking methods offer promising advantages over traditional approaches …

Molecular docking, which predicts the bound structure of protein-ligand conformations, is
essential for structure-based drug design. Recent advances in generative modeling, such as …