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:
- ☆23Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 9 months ago
- Force-field-enhanced Neural Networks optimized library☆57Updated 2 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆19Updated 5 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- Equivariant machine learning interatomic potentials in JAX.☆75Updated 4 months ago
- Training Neural Network potentials through customizable routines in JAX.☆46Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 6 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆126Updated 3 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 3 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 3 months ago
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 6 months ago
- Official implementation of DeepDFT model☆82Updated 2 years ago
- MACE-OFF23 models☆43Updated 7 months ago
- ☆60Updated 3 weeks ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆26Updated 6 months ago
- G-SchNet extension for SchNetPack☆60Updated 10 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 6 months ago