zrqiao / torch-gaugeLinks
A light-weight PyTorch extension for equivariant deep learning
☆18Updated 10 months ago
Alternatives and similar repositories for torch-gauge
Users that are interested in torch-gauge are comparing it to the libraries listed below
Sorting:
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- AIMNet-NSE model☆46Updated 2 years ago
- Repository of Quantum Datasets Publicly Available☆54Updated 6 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆47Updated 2 weeks ago
- Implementation of Differentiable Molecular Simulations with torchMD.