Dunni3 / FlowMol
Mixed continous/categorical flow-matching model for de novo molecule generation.
☆102Updated last week
Alternatives and similar repositories for FlowMol:
Users that are interested in FlowMol are comparing it to the libraries listed below
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆97Updated 9 months ago
- A GFlowNet with a chemical synthesis action space.☆51Updated 3 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆60Updated 11 months ago
- ☆34Updated 2 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆53Updated 9 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 6 months ago
- Generative modeling of molecular dynamics trajectories☆154Updated last month
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆29Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆30Updated 2 weeks ago
- Official implementation of All Atom Diffusion Transformers☆182Updated 2 weeks ago
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆37Updated 9 months ago
- ☆27Updated last year
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆77Updated 9 months ago
- ☆60Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆73Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆51Updated 11 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆123Updated 6 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 3 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆71Updated 6 months ago
- ☆56Updated 5 months ago
- A list of manuscripts/tools using diffusion on biological enttieis☆96Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆45Updated last year
- Efficient 3D molecular generation with flow-matching and Semla☆25Updated last month
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆36Updated 11 months ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆18Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 months ago
- Official repository for discrete Walk-Jump Sampling (dWJS)☆52Updated 11 months ago
- List of Geometric GNNs for 3D atomic systems☆105Updated last year