BioinfoMachineLearning / bio-diffusionLinks
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
☆226Updated 8 months ago
Alternatives and similar repositories for bio-diffusion
Users that are interested in bio-diffusion are comparing it to the libraries listed below
Sorting:
- Generative modeling of molecular dynamics trajectories☆191Updated 2 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆370Updated last year
- Awesome papers related to generative molecular modeling and design.☆339Updated 6 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆226Updated 2 years ago
- ☆234Updated last month
- Papers about Structure-based Drug Design (SBDD)☆139Updated 5 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆382Updated 2 years ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆181Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆239Updated 3 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆317Updated 2 years ago
- Official repository for MolCRAFT series☆139Updated 3 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆317Updated 2 months ago
- ☆165Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆137Updated 6 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆201Updated 3 weeks ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆314Updated 7 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆176Updated last month
- A Euclidean diffusion model for structure-based drug design.☆484Updated 7 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆279Updated last year
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆266Updated 9 months ago
- Trained caffe models☆97Updated 2 years ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆111Updated 2 years ago
- Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure☆162Updated 4 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆104Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆254Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆82Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆105Updated 9 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆271Updated last month
- ☆147Updated 6 months ago