6 citations · 19 across the 7 of their papers we have counts for
6 papers · 1 filter
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…
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…
DRLComplex: Reconstruction of protein quaternary structures using deep reinforcement learning
Elham Soltanikazemi, Raj S. Roy, Farhan Quadir +3
Predicted inter-chain residue-residue contacts can be used to build the quaternary structure of protein complexes from scratch. However, only a small number of methods have been de…
EGR: Equivariant Graph Refinement and Assessment of 3D Protein Complex Structures
Alex Morehead, Xiao Chen, Tianqi Wu +2
Protein complexes are macromolecules essential to the functioning and well-being of all living organisms. As the structure of a protein complex, in particular its region of interac…
DProQ: A Gated-Graph Transformer for Protein Complex Structure Assessment
Xiao Chen, Alex Morehead, Jian Liu +1
Proteins interact to form complexes to carry out essential biological functions. Computational methods have been developed to predict the structures of protein complexes. However,…
Semi-Supervised Graph Learning Meets Dimensionality Reduction
Alex Morehead, Watchanan Chantapakul, Jianlin Cheng
Semi-supervised learning (SSL) has recently received increased attention from machine learning researchers. By enabling effective propagation of known labels in graph-based deep le…