Official implementation of All Atom Diffusion Transformers (ICML 2025)
☆308Apr 13, 2026Updated 2 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. 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☆61Sep 26, 2025Updated 8 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆186Oct 29, 2024Updated last year
- ORB forcefield models from Orbital Materials☆596Updated this week
- Universal interatomic potentials for advanced materials modeling☆213Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- train and use graph-based ML models of potential energy surfaces☆124May 7, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆50Updated this week
- Torch-native, batchable, atomistic simulations.☆467Jun 6, 2026Updated last week
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Implementation of the Euclidean fast attention (EFA) algorithm☆99Jan 7, 2026Updated 5 months ago
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆264Jul 24, 2025Updated 10 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆218Apr 17, 2026Updated last month
- FAIR Chemistry's library of machine learning methods for chemistry☆2,138Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆566May 28, 2026Updated 2 weeks ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆292May 28, 2026Updated 2 weeks ago
- Foundation Model for Materials - FM4M☆304May 13, 2026Updated last month
- Learning the language of protein-protein interactions☆150Apr 14, 2026Updated 2 months ago
- Fast protein backbone generation with SE(3) flow matching.☆326Jul 19, 2024Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53May 4, 2026Updated last month
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆221Apr 13, 2026Updated 2 months ago
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- All-atom protein generation using latent diffusion, with compositional function and taxonomic prompts. http://bit.ly/plaid-proteins☆127May 27, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Diffusion-based all-atom protein generative model.☆236Aug 27, 2025Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆42Feb 10, 2026Updated 4 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆232Updated this week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆173Apr 14, 2025Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆74Feb 21, 2025Updated last year
- ☆229Mar 2, 2024Updated 2 years ago
- Compute neighbor lists for atomistic systems☆80Jun 2, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆101Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆62Aug 21, 2024Updated last year
- Geometric Latent Diffusion Models for 3D Molecule Generation☆277Jun 9, 2023Updated 3 years ago
- Computing representations for atomistic machine learning☆82Jun 2, 2026Updated last week
- ☆26Aug 20, 2025Updated 9 months ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆65Jul 29, 2025Updated 10 months ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆274Apr 27, 2025Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250Updated this week