divelab / GraphBPLinks
Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
☆111Updated 2 years ago
Alternatives and similar repositories for GraphBP
Users that are interested in GraphBP are comparing it to the libraries listed below
Sorting:
- Pose checks for 3D Structure-based Drug Design methods☆93Updated last year
- ☆63Updated 3 years ago
- ☆80Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆89Updated 2 years ago
- generative model for drug discovery☆64Updated 3 months ago
- ☆95Updated 3 years ago
- ☆65Updated 7 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆104Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆71Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆137Updated 6 months ago
- ☆61Updated 6 months ago
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆74Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆76Updated 3 years ago
- ☆108Updated 2 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆52Updated last month
- Trained caffe models☆97Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆165Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆68Updated last year
- Database of Interacting Protein Structures (DIPS)☆103Updated 2 years ago
- ☆27Updated last year
- Official repository for MolCRAFT series☆139Updated 3 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 4 years ago