Official implementation of All Atom Diffusion Transformers (ICML 2025)
☆296Mar 13, 2026Updated last 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 5 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆177Oct 29, 2024Updated last year
- ORB forcefield models from Orbital Materials☆553Updated this week
- Universal interatomic potentials for advanced materials modeling☆174Mar 13, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated 2 weeks ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆61Jan 7, 2026Updated 2 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆45Jan 14, 2026Updated 2 months ago
- Torch-native, batchable, atomistic simulations.☆432Updated this week
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆245Jul 24, 2025Updated 8 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆203Feb 16, 2026Updated last month
- FAIR Chemistry's library of machine learning methods for chemistry☆2,003Mar 17, 2026Updated last week
- Protein Ligand INteraction Dataset and Evaluation Resource☆280Feb 21, 2026Updated last month
- Foundation Model for Materials - FM4M☆292Jan 24, 2026Updated 2 months ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆518Oct 21, 2025Updated 5 months ago
- Learning the language of protein-protein interactions☆139Jan 12, 2026Updated 2 months ago
- Fast protein backbone generation with SE(3) flow matching.☆317Jul 19, 2024Updated last year
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆205Mar 5, 2026Updated 2 weeks ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- All-atom protein generation using latent diffusion, with compositional function and taxonomic prompts. http://bit.ly/plaid-proteins☆121May 27, 2025Updated 9 months ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆520Updated this week
- Diffusion-based all-atom protein generative model.☆233Aug 27, 2025Updated 6 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆43Oct 17, 2025Updated 5 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆35Feb 10, 2026Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆214Updated this week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆159Apr 14, 2025Updated 11 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Updated this week
- ☆221Mar 2, 2024Updated 2 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- Compute neighbor lists for atomistic systems☆74Mar 10, 2026Updated 2 weeks ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆273Jun 9, 2023Updated 2 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆60Aug 21, 2024Updated last year
- Computing representations for atomistic machine learning☆79Updated this week
- ☆25Aug 20, 2025Updated 7 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆233Mar 15, 2026Updated last week
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆267Apr 27, 2025Updated 10 months ago