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 …☆525Oct 9, 2025Updated 8 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- Geometric Generative Model Tutorial at LoG 2024☆28Nov 27, 2024Updated last year
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆274Apr 27, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- 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.
- Point Edge Transformer☆35Sep 28, 2025Updated 8 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- ☆35Feb 12, 2025Updated last year
- Implementation of the Euclidean fast attention (EFA) algorithm☆100Jan 7, 2026Updated 5 months ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆24May 9, 2024Updated 2 years ago
- 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☆73Updated this week
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆19Nov 16, 2025Updated 7 months ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆60May 6, 2024Updated 2 years ago
- 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.
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- my own studied materials and scripts☆65Jan 20, 2026Updated 4 months ago
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆73Nov 12, 2025Updated 7 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆151Jun 7, 2026Updated last week
- Reproduction of CGCNN for predicting material properties☆27Jun 11, 2026Updated last week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆51Jun 10, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,241Jun 10, 2026Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆102Updated this week
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆46Jun 14, 2023Updated 3 years ago
- 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.
- 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☆924Jun 10, 2026Updated last week
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Cython implementation of PDB -> DataFrame parsing☆34May 23, 2026Updated 3 weeks ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆72Mar 5, 2026Updated 3 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 8 months ago
- Triplet Graph Transformer☆53Sep 17, 2025Updated 9 months ago
- Build neural networks for machine learning force fields with JAX☆137Jun 2, 2025Updated last year
- 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.
- 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☆18Jun 1, 2026Updated 2 weeks ago
- Pose checks for 3D Structure-based Drug Design methods☆97Nov 3, 2024Updated last year
- gRNAde is a Generative AI framework for inverse design of 3D RNA structure and function☆308Dec 16, 2025Updated 6 months ago
- ☆26Jul 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 3 months ago