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cs.LG2025
FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction
Alex Morehead, Jianlin Cheng
Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation…
cs.LG2024
Geometry-Complete Diffusion for 3D Molecule Generation and Optimization
Alex Morehead, Jianlin Cheng
Denoising diffusion probabilistic models (DDPMs) have pioneered new state-of-the-art results in disciplines such as computer vision and computational biology for diverse tasks rang…