List of Geometric GNNs for 3D atomic systems
☆125Feb 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 …☆526Oct 9, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆59Sep 26, 2025Updated last year
- Geometric Generative Model Tutorial at LoG 2024☆28Nov 27, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆19Feb 24, 2026Updated 8 months ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆280Oct 31, 2026Updated last week
- 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.
- Tool to fetch, parse, and standardize materials data from various databases for LeMaterial.☆19Jun 8, 2026Updated 4 months ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆131Jun 5, 2024Updated 2 years ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆323Apr 13, 2026Updated 6 months ago
- Point Edge Transformer☆37Sep 28, 2025Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆108Jul 30, 2024Updated 2 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆84Updated this week
- Metrics for assessing 3D molecular structures.☆11May 9, 2026Updated 5 months ago
- ☆35Feb 12, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆16Jul 21, 2026Updated 3 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 the Euclidean fast attention (EFA) algorithm☆107Jan 7, 2026Updated 10 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆27Apr 17, 2025Updated last year
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆73Oct 8, 2026Updated 3 weeks ago
- Reversible molecular simulation☆14May 28, 2025Updated last year
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆110Updated this week
- Cython implementation of PDB -> DataFrame parsing☆36Oct 31, 2026Updated last week
- 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.
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆44Mar 1, 2025Updated last year
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆22Nov 16, 2025Updated 11 months ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆25May 9, 2024Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆973Oct 19, 2026Updated 2 weeks ago
- Fully-Differentiable Tensor Spherical Harmonics in JAX☆21Apr 11, 2026Updated 6 months ago
- my own studied materials and scripts☆66Jan 20, 2026Updated 9 months ago
- Higher order equivariant graph neural networks for 3D point clouds☆50Jun 27, 2023Updated 3 years ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- A modular framework for neural networks with Euclidean symmetry☆1,294Feb 13, 2026Updated 8 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 library for E3 Equivariant Neural Networks☆235Apr 1, 2026Updated 7 months ago
- Benchmark for generative models for materials☆57Sep 15, 2026Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,405Oct 28, 2026Updated last week
- CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing☆13Aug 17, 2026Updated 2 months ago
- Reproduction of CGCNN for predicting material properties☆29Updated this week
- gRNAde is a Generative AI framework for inverse design of 3D RNA structure and function☆322Dec 16, 2025Updated 10 months ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆290Feb 11, 2025Updated last year