igashov / RetroBridge
RetroBridge: Markov Bridge Model for Retrosynthesis Planning
☆25Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for RetroBridge
- 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.☆53Updated last week
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆22Updated 5 months ago
- ☆33Updated last year
- 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 ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆35Updated 5 months ago
- A GFlowNet with a chemical synthesis action space.☆31Updated 3 weeks ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆22Updated 5 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆39Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆40Updated 11 months ago
- Code for the paper https://arxiv.org/abs/2402.04997☆54Updated 9 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- generative model for drug discovery☆58Updated 11 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated 2 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆27Updated 5 months ago
- ☆48Updated 2 years ago
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆34Updated 3 months ago
- ☆48Updated 6 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆46Updated 3 weeks ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆103Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated 7 months ago
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆69Updated last month
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆44Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆112Updated 5 months ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆89Updated last month
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆51Updated 6 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆51Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- Pose checks for 3D Structure-based Drug Design methods☆71Updated this week