igashov / RetroBridgeLinks
RetroBridge: Markov Bridge Model for Retrosynthesis Planning
☆33Updated last year
Alternatives and similar repositories for RetroBridge
Users that are interested in RetroBridge are comparing it to the libraries listed below
Sorting:
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆176Updated last month
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆82Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆104Updated last year
- generative model for drug discovery☆64Updated 3 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆52Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- 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
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆133Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆60Updated 6 months ago
- Pose checks for 3D Structure-based Drug Design methods☆93Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆105Updated 9 months ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆110Updated last year
- Papers about Structure-based Drug Design (SBDD)☆139Updated 5 months ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆87Updated last year
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆67Updated last year
- Generative modeling of molecular dynamics trajectories☆191Updated 2 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 2 weeks ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Updated last year
- ☆62Updated 3 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆35Updated 2 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆138Updated last week
- ☆61Updated 6 months ago
- ☆21Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Updated 2 years ago
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆53Updated last year