igashov / RetroBridge
RetroBridge: Markov Bridge Model for Retrosynthesis Planning
☆26Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for RetroBridge
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆40Updated 3 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆54Updated this week
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆40Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆24Updated 5 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆39Updated last year
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆47Updated last month
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆34Updated this week
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆103Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆25Updated 5 months ago
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆34Updated 4 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated 7 months ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆28Updated 6 months ago
- generative model for drug discovery☆58Updated last year
- ☆48Updated 2 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆35Updated 5 months ago
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆53Updated 5 months ago
- ☆26Updated 8 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆88Updated 3 months ago
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆74Updated last month
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆89Updated 2 months ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆35Updated 2 months ago
- ☆33Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆113Updated 5 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆25Updated 8 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 7 months ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆44Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆73Updated 2 weeks ago