facebookresearch / all-atom-diffusion-transformerLinks
Official implementation of All Atom Diffusion Transformers (ICML 2025)
☆276Updated 3 months 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☆180Updated 2 weeks ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆170Updated 3 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆168Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆61Updated last year
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆310Updated 9 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆57Updated last month
- ☆41Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆220Updated 6 months ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆129Updated last year
- Large language models to generate stable crystals.☆115Updated last year
- ☆60Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆276Updated last year
- Official repository for MolCRAFT series☆134Updated last month
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆66Updated last year
- Efficient 3D molecular generation with flow-matching and Semla☆50Updated 4 months ago
- Awesome papers related to generative molecular modeling and design.☆335Updated 4 months ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆330Updated this week
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆365Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆161Updated 2 weeks ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆103Updated last year
- A GFlowNet with a chemical synthesis action space.☆100Updated 10 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆39Updated 9 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆213Updated this week
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆301Updated last month
- A collection of QM data for training potential functions☆186Updated 9 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆68Updated last year