rssrwn / semla-flowLinks
Efficient 3D molecular generation with flow-matching and Semla
☆47Updated 3 months ago
Alternatives and similar repositories for semla-flow
Users that are interested in semla-flow are comparing it to the libraries listed below
Sorting:
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆101Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆166Updated last month
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- A GFlowNet with a chemical synthesis action space.☆97Updated 8 months ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆51Updated 2 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆51Updated last year
- ☆27Updated last year
- Generative modeling of molecular dynamics trajectories☆174Updated 6 months ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆80Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Updated 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 implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- Flow-matching for coarse graining of miniproteins.☆19Updated 2 years ago
- Official Implemetation of ConfDiff (ICML'24) - Protein Conformation Generation via Force-Guided SE(3) Diffusion Models☆69Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆56Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆95Updated 6 months ago
- ☆19Updated last year
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆72Updated 2 years ago
- ☆69Updated 2 years ago
- ☆78Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆38Updated last year
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 4 months ago
- ☆56Updated 3 months ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆32Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆126Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching☆10Updated last month
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆52Updated last week