juexinwang / NRI-MD
Neural relational inference for molecular dynamics simulations
☆56Updated last year
Alternatives and similar repositories for NRI-MD:
Users that are interested in NRI-MD are comparing it to the libraries listed below
- ☆52Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆67Updated 5 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆32Updated last year
- ☆38Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 6 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆61Updated 4 months ago
- ☆22Updated last year
- 3D_Molecular_Generation☆85Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆78Updated 2 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆45Updated this week
- my own studied materials and scripts☆47Updated last week
- ☆79Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆53Updated 3 weeks ago
- ☆36Updated last year
- ☆38Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆63Updated 11 months ago
- ☆32Updated 2 years ago
- ☆45Updated 4 years ago
- ☆15Updated 3 months ago
- Benchmarking code accompanying the release of `bioemu`☆18Updated last month
- ☆33Updated this week
- ☆48Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆41Updated 9 months ago
- ☆31Updated 9 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆40Updated 4 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆46Updated 2 months ago
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- ☆78Updated last year