Dunni3 / FlowMolLinks
Mixed continous/categorical flow-matching model for de novo molecule generation.
☆166Updated last month
Alternatives and similar repositories for FlowMol
Users that are interested in FlowMol are comparing it to the libraries listed below
Sorting:
- Generative modeling of molecular dynamics trajectories☆174Updated 6 months ago
- A GFlowNet with a chemical synthesis action space.☆97Updated 8 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆101Updated last year
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆66Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- Efficient 3D molecular generation with flow-matching and Semla☆47Updated 3 months ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆80Updated last year
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆264Updated last month
- List of Geometric GNNs for 3D atomic systems☆116Updated last year
- ☆69Updated 2 years ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆32Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆117Updated last month
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆217Updated 4 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- ☆41Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 8 months ago
- Official repository for MolCRAFT series☆122Updated 3 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆126Updated last year
- ☆60Updated 10 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆51Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆95Updated 6 months ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆51Updated 2 months ago
- ☆27Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- GEOM: Energy-annotated molecular conformations☆233Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 11 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆165Updated 11 months ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆56Updated last year