garywei944 / ChemFlowLinks
Uncover meaningful structures of latent spaces learned by generative models with flows!
☆42Updated last year
Alternatives and similar repositories for ChemFlow
Users that are interested in ChemFlow are comparing it to the libraries listed below
Sorting:
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆121Updated last week
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆65Updated last year
- ☆33Updated 6 months ago
- ☆59Updated 8 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆249Updated 2 months ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆31Updated last year
- ☆40Updated 10 months ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 6 months ago
- Large language models to generate stable crystals.☆110Updated last year
- ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics☆56Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆40Updated 3 weeks ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆64Updated 9 months ago
- A GFlowNet with a chemical synthesis action space.☆84Updated 6 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- Generative modeling of molecular dynamics trajectories☆166Updated 4 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆153Updated 9 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆99Updated last year
- Efficient 3D molecular generation with flow-matching and Semla☆38Updated last month
- A scientific reasoning model, dataset, and reward functions for chemistry.☆123Updated 2 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 10 months ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆20Updated last year
- Molecular Out-Of-Distribution☆37Updated 4 months ago
- [ICML'25] The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products☆14Updated last month
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- A new retrieval-based framework for controllable molecule generation.☆49Updated 2 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆24Updated 6 months ago
- In-silico design pipeline for evaluating protein structure diffusion models.☆27Updated last year
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆44Updated 2 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year