rssrwn / semla-flowLinks
Efficient 3D molecular generation with flow-matching and Semla
☆34Updated 2 weeks 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 …☆99Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆115Updated 3 weeks ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆39Updated last week
- Generative modeling of molecular dynamics trajectories☆162Updated 4 months ago
- A GFlowNet with a chemical synthesis action space.☆82Updated 6 months ago
- ☆27Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 9 months ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆54Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆87Updated 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☆64Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆37Updated last year
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆62Updated last year
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆51Updated last year
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆75Updated last year
- ☆58Updated 7 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆97Updated 3 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆85Updated 3 months ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆104Updated 10 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- ☆13Updated last year
- List of Geometric GNNs for 3D atomic systems☆114Updated last year
- ☆46Updated 3 weeks ago
- Multi-domain Distribution Learning for De Novo Drug Design☆105Updated 4 months ago
- ☆78Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆88Updated 2 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆89Updated last year