Bhattacharya-Lab / EquiPNAS
pLM-informed E(3) equivariant deep graph neural networks for protein-nucleic acid binding site prediction
☆18Updated 4 months ago
Related projects: ⓘ
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆52Updated 4 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR24)☆43Updated last month
- Official implementation of Generative Diffusion Models for Antibody Design, Docking, and Optimization.☆46Updated 10 months ago
- Comprehensive benchmarking of protein-ligand structure generation methods (ICML 2024 AI4Science)☆56Updated 3 weeks ago
- dMaSIF implementation for google colab☆29Updated last year
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆53Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆36Updated 7 months ago
- ☆25Updated 2 months ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆81Updated last month
- This repository implements Gibbs sampling with Graph-based Smoothing☆30Updated 3 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆56Updated last month
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆32Updated 2 months ago
- ☆28Updated 11 months ago
- An open-source deep learning framework for data mining of protein-protein interfaces or single-residue variants.☆32Updated this week
- Predicting mutational effects on protein-protein binding via a side-chain diffusion probabilistic model (NeurIPS 2023 Poster)☆27Updated 9 months ago
- Structure prediction of alternative protein conformations☆66Updated 3 weeks ago
- ISMB-24/Bioinformatics: Tertiary Structure-based RNA Inverse Folding with Generative Diffusion Models☆26Updated 4 months ago
- Dataset and package for working with protein-protein interactions in 3D☆81Updated last month
- A comprehensive benchmark on the performances of multiple protein backbone generative models.☆30Updated last week
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆47Updated last year
- This is the official repository of paper - GeoAB: Towards Realistic Antibody Design and Reliable Affinity Maturation (ICML2024)☆29Updated 3 months ago
- Structure-conditioned masked language modeling for protein sequence design☆56Updated 7 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆23Updated 6 months ago
- ☆23Updated 3 months ago
- A 3D-equivariant neural network for protein structure accuracy estimation☆18Updated last year
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆50Updated 3 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆56Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆29Updated 3 years ago
- The Enhanced Database of Interacting Protein Structures for Interface Prediction☆44Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated last year