List of Geometric GNNs for 3D atomic systems
☆121Feb 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 …☆523Oct 9, 2025Updated 6 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- Geometric Generative Model Tutorial at LoG 2024☆27Nov 27, 2024Updated last year
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆271Apr 27, 2025Updated 11 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Point Edge Transformer☆34Sep 28, 2025Updated 6 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- ☆34Feb 12, 2025Updated last year
- Implementation of the Euclidean fast attention (EFA) algorithm☆79Jan 7, 2026Updated 3 months ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23May 9, 2024Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆65Updated this week
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆19Nov 16, 2025Updated 5 months ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆60May 6, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Reproduction of CGCNN for predicting material properties☆25Apr 6, 2026Updated last week
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆105Jul 30, 2024Updated last year
- my own studied materials and scripts☆62Jan 20, 2026Updated 2 months ago
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆71Nov 12, 2025Updated 5 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆140Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆48Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,145Apr 6, 2026Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Apr 10, 2026Updated last week
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆45Jun 14, 2023Updated 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.
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆895Mar 25, 2026Updated 3 weeks ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Cython implementation of PDB -> DataFrame parsing☆34Dec 23, 2025Updated 3 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆70Mar 5, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆45Oct 17, 2025Updated 6 months ago
- Triplet Graph Transformer☆51Sep 17, 2025Updated 7 months ago
- Build neural networks for machine learning force fields with JAX☆136Jun 2, 2025Updated 10 months ago
- Pose checks for 3D Structure-based Drug Design methods☆94Nov 3, 2024Updated last year
- 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.
- Official repository for On Over-Squashing in Message Passing Neural Networks (ICML 2023)☆16Sep 4, 2023Updated 2 years ago
- Python interface for the zeo++ package☆18Aug 15, 2025Updated 8 months ago
- gRNAde is a Generative AI framework for inverse design of 3D RNA structure and function☆295Dec 16, 2025Updated 4 months ago
- ☆25Jul 15, 2021Updated 4 years ago
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago