💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
MIT License
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Protein Graph Library
Replication attempt for the Protein Folding Model described in https://www.biorxiv.org/content/10...
A NumPy port of the foldseek code for encoding protein structures to 3di.
✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for P...
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
Python implementation of 3D Zernike moments with PyTorch
Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2...
Implementation of Invariant Point Attention, used for coordinate refinement in the structure modu...
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Implementation of the DDPM + IPA (invariant point attention) for protein generation, as outlined ...
Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protei...