├── .gitignore ├── README.md ├── corm_data ├── __init__.py ├── collate.py ├── dataset.py ├── prepare │ ├── __init__.py │ ├── download.py │ ├── md17.py │ ├── process.py │ ├── qm9.py │ └── utils.py └── utils.py ├── examples ├── __init__.py ├── equivariance_demo.py ├── molec_all_tasks.py ├── spring_dynamics_study.py ├── train_img.py ├── train_molec.py ├── train_springs.py ├── tune_img.py └── tune_spring_hypers.py ├── lie_conv ├── __init__.py ├── datasets.py ├── dynamicsTrainer.py ├── graphnets.py ├── hamiltonian.py ├── lieConv.py ├── lieGroups.py ├── masked_batchnorm.py ├── moleculeTrainer.py └── utils.py ├── setup.py └── tests ├── test_lieconv.py └── test_liegroups.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/README.md -------------------------------------------------------------------------------- /corm_data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/__init__.py -------------------------------------------------------------------------------- /corm_data/collate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/collate.py -------------------------------------------------------------------------------- /corm_data/dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/dataset.py -------------------------------------------------------------------------------- /corm_data/prepare/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/prepare/__init__.py -------------------------------------------------------------------------------- /corm_data/prepare/download.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/prepare/download.py -------------------------------------------------------------------------------- /corm_data/prepare/md17.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/prepare/md17.py -------------------------------------------------------------------------------- /corm_data/prepare/process.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/prepare/process.py -------------------------------------------------------------------------------- /corm_data/prepare/qm9.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/prepare/qm9.py -------------------------------------------------------------------------------- /corm_data/prepare/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/prepare/utils.py -------------------------------------------------------------------------------- /corm_data/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/corm_data/utils.py -------------------------------------------------------------------------------- /examples/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /examples/equivariance_demo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/examples/equivariance_demo.py -------------------------------------------------------------------------------- /examples/molec_all_tasks.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/examples/molec_all_tasks.py -------------------------------------------------------------------------------- /examples/spring_dynamics_study.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/examples/spring_dynamics_study.py -------------------------------------------------------------------------------- /examples/train_img.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/examples/train_img.py -------------------------------------------------------------------------------- /examples/train_molec.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/examples/train_molec.py -------------------------------------------------------------------------------- /examples/train_springs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/examples/train_springs.py -------------------------------------------------------------------------------- /examples/tune_img.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/examples/tune_img.py -------------------------------------------------------------------------------- /examples/tune_spring_hypers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/examples/tune_spring_hypers.py -------------------------------------------------------------------------------- /lie_conv/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lie_conv/datasets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/datasets.py -------------------------------------------------------------------------------- /lie_conv/dynamicsTrainer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/dynamicsTrainer.py -------------------------------------------------------------------------------- /lie_conv/graphnets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/graphnets.py -------------------------------------------------------------------------------- /lie_conv/hamiltonian.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/hamiltonian.py -------------------------------------------------------------------------------- /lie_conv/lieConv.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/lieConv.py -------------------------------------------------------------------------------- /lie_conv/lieGroups.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/lieGroups.py -------------------------------------------------------------------------------- /lie_conv/masked_batchnorm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/masked_batchnorm.py -------------------------------------------------------------------------------- /lie_conv/moleculeTrainer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/moleculeTrainer.py -------------------------------------------------------------------------------- /lie_conv/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/lie_conv/utils.py -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/setup.py -------------------------------------------------------------------------------- /tests/test_lieconv.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/tests/test_lieconv.py -------------------------------------------------------------------------------- /tests/test_liegroups.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mfinzi/LieConv/HEAD/tests/test_liegroups.py --------------------------------------------------------------------------------