20171130 / Equivariant-NN-ZooLinks
A library for building equivariant neural networks and a zoo of implementations & examples.
☆32Updated 3 years ago
Alternatives and similar repositories for Equivariant-NN-Zoo
Users that are interested in Equivariant-NN-Zoo are comparing it to the libraries listed below
Sorting:
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 9 months ago
- Force-field-enhanced Neural Networks optimized library☆59Updated last week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 11 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆75Updated this week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- ☆23Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ☆61Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆53Updated last week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 5 months ago
- Implementing PaiNN in Pytorch Geometric☆15Updated 3 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆44Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆132Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- High-performance operations for neural network potentials☆93Updated 7 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 7 months ago
- Training Neural Network potentials through customizable routines in JAX.☆49Updated 2 months ago
- Repository of Quantum Datasets Publicly Available☆50Updated 3 months ago
- Official implementation of DeepDFT model☆84Updated 2 years ago
- MACE-OFF23 models☆45Updated 8 months ago
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆18Updated 3 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated 3 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year