ORNL / HydraGNNLinks
Distributed PyTorch implementation of multi-headed graph convolutional neural networks
☆81Updated last week
Alternatives and similar repositories for HydraGNN
Users that are interested in HydraGNN are comparing it to the libraries listed below
Sorting:
- Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…☆174Updated 3 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆71Updated this week
- python library for atomistic machine learning☆81Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆73Updated 2 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- C++/CUDA library for SO(3) equivariant operations☆25Updated last week
- Computing representations for atomistic machine learning☆71Updated 2 weeks ago
- Higher order equivariant graph neural networks for 3D point clouds☆39Updated last year
- ☆37Updated 11 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆109Updated 4 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 2 months ago
- Repository of Quantum Datasets Publicly Available☆49Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago
- Python Suite for Advanced General Ensemble Simulations☆88Updated 3 weeks ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- Build neural networks for machine learning force fields with JAX☆121Updated 3 weeks ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆77Updated last week
- Higher-order equivariant neural networks for charge density prediction in materials☆59Updated 4 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Official implementation of DeepDFT model☆79Updated 2 years ago
- ☆84Updated 10 months ago
- ☆23Updated last year
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 4 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆26Updated last month
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆87Updated 7 months ago
- These are the slides associated with the GNN tutorial at the APS March Meeting☆21Updated 2 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆201Updated 2 years ago