List of Geometric GNNs for 3D atomic systems
☆123Feb 29, 2024Updated 2 years ago
Alternatives and similar repositories for geometric-gnns
Users that are interested in geometric-gnns are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks (ICML …☆524Oct 9, 2025Updated 10 months ago
- Geometric Generative Model Tutorial at LoG 2024☆28Nov 27, 2024Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 10 months ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆277Apr 27, 2025Updated last year
- Tool to fetch, parse, and standardize materials data from various databases for LeMaterial.☆19Jun 8, 2026Updated 2 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- Point Edge Transformer☆35Sep 28, 2025Updated 10 months ago
- ☆35Feb 12, 2025Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated 2 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆77Updated this week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆27Apr 17, 2025Updated last year
- Implementation of the Euclidean fast attention (EFA) algorithm☆103Jan 7, 2026Updated 7 months ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆59May 6, 2024Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆107Jul 30, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆20Nov 16, 2025Updated 9 months ago
- my own studied materials and scripts☆65Jan 20, 2026Updated 6 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆73Nov 12, 2025Updated 9 months ago
- Reproduction of CGCNN for predicting material properties☆28Aug 5, 2026Updated last week
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆25May 9, 2024Updated 2 years ago
- Benchmark for generative models for materials☆54Apr 27, 2026Updated 3 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆107Updated this week
- ☆15Jul 21, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆314Apr 13, 2026Updated 4 months ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆46Jun 14, 2023Updated 3 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆953Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- Cython implementation of PDB -> DataFrame parsing☆34May 23, 2026Updated 2 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,319Updated this week
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆17Nov 20, 2025Updated 8 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆164Aug 10, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Triplet Graph Transformer☆54Sep 17, 2025Updated 11 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆20Dec 4, 2025Updated 8 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆75Apr 5, 2026Updated 4 months ago
- Official repository for On Over-Squashing in Message Passing Neural Networks (ICML 2023)☆16Sep 4, 2023Updated 2 years ago
- ☆17Jun 24, 2024Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆137Jun 2, 2025Updated last year