facebookresearch / all-atom-diffusion-transformerLinks
Official implementation of All Atom Diffusion Transformers (ICML 2025)
☆229Updated 3 weeks ago
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
Sorting:
- Generative modeling of molecular dynamics trajectories☆156Updated 2 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆57Updated 8 months ago
- List of Geometric GNNs for 3D atomic systems☆110Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆108Updated this week
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆265Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆120Updated last year
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆36Updated 3 weeks ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆272Updated 4 months ago
- GEOM: Energy-annotated molecular conformations☆227Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆206Updated 3 weeks ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆99Updated 10 months ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆238Updated this week
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆139Updated 7 months ago
- ☆35Updated 8 months ago
- A single model for all your molecular design tasks☆126Updated 6 months ago
- 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
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆79Updated 10 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 7 months ago
- Molecular dynamics simulations with an LLM agent☆189Updated 2 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆185Updated 10 months ago
- Official repository for MolCRAFT series☆96Updated 2 weeks ago
- An object-aware diffusion model for generating chemical reactions☆130Updated last year
- A GFlowNet with a chemical synthesis action space.☆63Updated 4 months ago
- A collection of QM data for training potential functions☆172Updated 4 months ago
- ☆175Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆90Updated 2 years ago
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆177Updated 3 weeks ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated 2 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- ☆160Updated last year