├── .gitignore ├── 7K_20_eigs_baseline1.py ├── 7K_20_eigs_binary.py ├── 7K_20_eigs_binaryANDrealpredict.py ├── 7K_20_eigs_binaryTHEANO.py ├── 7K_20_eigs_individualPredictTHEANO.py ├── 7K_20_eigs_individualPredict_SN_shuffleTHEANO.py ├── 7K_20_eigs_individualPredict_shuffleTHEANO.py ├── 7K_predict_HOMO.py ├── 7K_spectrum_binaryTHEANO.py ├── 7K_spectrum_binaryTHEANO_Y_nopreprocess.py ├── CNN_MBTR_refactored ├── __init__.py ├── bayes_opt.py ├── bayes_opt_132k_energies.py ├── bayes_opt_6k_energies.py ├── bayes_opt_6k_spectra.py ├── coulomb_shuffle.py ├── generate_ydata_from_idxs.py ├── model │ ├── __init__.py │ ├── cnn.py │ └── cnn_mbtr.py ├── train.py ├── train_refactored.py └── utils.py ├── CNN_refactored ├── __init__.py ├── bayes_opt.py ├── bayes_opt_132k_energies.py ├── bayes_opt_6k_energies.py ├── bayes_opt_6k_spectra.py ├── coulomb_shuffle.py ├── model │ ├── __init__.py │ ├── cnn.py │ └── cnn_mbtr.py ├── predict.py ├── train.py ├── train_bkup.py └── utils.py ├── LICENSE ├── MLP_refactored ├── __init__.py ├── bayes_opt.py ├── bayes_opt_132k_energies.py ├── bayes_opt_6k_energies.py ├── coulomb_shuffle.py ├── model │ ├── __init__.py │ └── mlp.py ├── nn.py ├── results_3-6.pkl ├── train.py └── utils.py ├── README.md ├── __init__.py ├── coulomb_shuffle.py ├── coulomb_shuffle_layer.py ├── deep_tensor ├── deeptensor.py ├── elements.py ├── qm7b.xyz └── utils.py ├── deep_tensor_BAK ├── __init__.py ├── deeptensor.py ├── deeptensor_BAK.py ├── deeptensor_eval.py ├── dtnn_layers.py ├── elements.py ├── qm7b.xyz └── utils.py ├── deep_tensor_refactored ├── __init__.py ├── bayes_opt.py ├── bayes_opt_6k_dtnn.py ├── bayes_opt_6k_dtnn_spectra.py ├── elements.py ├── model │ ├── __init__.py │ ├── deeptensor.py │ ├── deeptensor_100_200.py │ ├── deeptensor_neu1_neu2.py │ └── dtnn_layers.py ├── predict.py ├── train.py ├── train_BAK.py └── utils.py ├── get_idxs_to_keep.py ├── nn.py ├── plot_RSE_dist.py ├── plot_learn_curves.py ├── plot_totele_heavy_vs_error.py ├── util.py ├── utils 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