facebookresearch / all-atom-diffusion-transformer
Official implementation of All Atom Diffusion Transformers
☆135Updated this week
Alternatives and similar repositories for all-atom-diffusion-transformer:
Users that are interested in all-atom-diffusion-transformer are comparing it to the libraries listed below
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 4 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆52Updated 5 months ago
- A collection of QM data for training potential functions☆166Updated last month
- Build neural networks for machine learning force fields with JAX☆111Updated last month
- Generative modeling of molecular dynamics trajectories☆146Updated 4 months ago
- List of Geometric GNNs for 3D atomic systems☆104Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆119Updated 9 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆98Updated last week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆46Updated last year
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆116Updated 4 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆94Updated 7 months ago
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- An object-aware diffusion model for generating chemical reactions☆122Updated 9 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆78Updated 2 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆70Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆86Updated last month
- ☆31Updated 5 months ago
- A GFlowNet with a chemical synthesis action space.☆47Updated last month
- OpenMM plugin to define forces with neural networks☆193Updated last month
- Official implementation of pre-training via denoising for TorchMD-NET☆89Updated 2 years ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆57Updated 10 months ago
- G-SchNet extension for SchNetPack☆57Updated 4 months ago
- GEOM: Energy-annotated molecular conformations☆218Updated 2 years ago
- ☆156Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆74Updated 11 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆169Updated 7 months ago
- Pose checks for 3D Structure-based Drug Design methods☆79Updated 4 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆229Updated 4 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆50Updated 7 months ago