├── .gitignore ├── README.md ├── RecSys2019 └── README.md ├── RecSys2020 └── README.md ├── RecSys2020Tutorial ├── 00_0_Initial.ipynb ├── 01_1_Exploring_DataSet.ipynb ├── 02_1_Preprocessing.ipynb ├── 03_1_CombineCategories.ipynb ├── 03_2_Categorify.ipynb ├── 03_3_TargetEncoding.ipynb ├── 03_4_CountEncoding.ipynb ├── 04_1_Binning.ipynb ├── 04_2_Normalization.ipynb ├── 04_3_GaussRank.ipynb ├── 05_1_TimeSeries_HistoricalEvents.ipynb ├── 05_2_TimeSeries_Differences.ipynb ├── 06_1_Intro_Dask.ipynb ├── 06_2_Intro_NVTabular_XGBoost.ipynb ├── Dockerfile ├── LICENSE ├── README.md ├── data │ └── README.md ├── images │ ├── dask-array-black-text.svg │ ├── dask-dataframe.svg │ ├── dask_dag_cartoon.png │ ├── gaussrank.png │ ├── normalization.png │ └── te_oof.png └── solutions │ ├── 00_0_Initial.ipynb │ ├── 01_1_Exploring_DataSet.ipynb │ ├── 02_1_Preprocessing.ipynb │ ├── 03_1_CombineCategories.ipynb │ ├── 03_2_Categorify.ipynb │ ├── 03_3_TargetEncoding.ipynb │ ├── 03_4_CountEncoding.ipynb │ ├── 04_1_Binning.ipynb │ ├── 04_2_Normalization.ipynb │ ├── 04_3_GaussRank.ipynb │ ├── 05_1_TimeSeries_HistoricalEvents.ipynb │ ├── 05_2_TimeSeries_Differences.ipynb │ ├── 06_1_Intro_Dask.ipynb │ └── 06_2_Intro_NVTabular_XGBoost.ipynb ├── WSDM2021 └── README.md ├── champs-scalar-coupling ├── README.md ├── README_old.md ├── bootstrap_model.py ├── build_data │ ├── atom_features.py │ ├── baseline_coupling_frame_from_csv_cudf.ipynb │ ├── baseline_node_frame_from_csv_pandas.ipynb │ ├── build_baseline_dataframes.ipynb │ ├── build_train_validation.ipynb │ ├── build_train_validation_rnn.ipynb │ ├── build_train_validation_rnn_per_type.ipynb │ ├── common.py │ ├── create_parquet.py │ ├── data.py │ ├── lib │ │ ├── __init__.py │ │ ├── include.py │ │ ├── net │ │ │ └── rate.py │ │ └── utility │ │ │ ├── __init__.py │ │ │ ├── draw.py │ │ │ └── file.py │ └── parallel_process.py ├── experiments │ ├── .nfs0000000001371b7a000004c5 │ ├── MPNN_EMBED_TYPE_LMAE_GAUSSRANK.yaml │ ├── MPNN_EMBED_TYPE_LMAE_WO_GAUSSRANK.yaml │ ├── MPNN_PREDICT_TYPE_LMAE_GAUSSRANK.yaml │ ├── MPNN_PREDICT_TYPE_LMAE_GAUSSRANK_BOOTSTRAP.yaml │ ├── MPNN_PREDICT_TYPE_LMAE_WO_GAUSSRANK.yaml │ ├── MPNN_PREDICT_TYPE_MLMAE_GAUSSRANK.yaml │ ├── MPNN_PREDICT_TYPE_MLMAE_GAUSSRANK_BOOTSTRAP.yaml │ ├── MPNN_RNN_EMBED_TYPE_LMAE_GAUSSRANK.yaml │ ├── MPNN_RNN_EMBED_TYPE_LMAE_WO_GAUSSRANK.yaml │ ├── MPNN_RNN_MAE_GAUSSRANK_SINGLE_TYPE.yaml │ ├── MPNN_RNN_MAE_WO_GAUSSRANK_SINGLE_TYPE.yaml │ ├── MPNN_RNN_PREDICT_TYPE_LMAE_GAUSSRANK.yaml │ ├── MPNN_RNN_PREDICT_TYPE_LMAE_GAUSSRANK_BOOTSTRAP.yaml │ ├── MPNN_RNN_PREDICT_TYPE_LMAE_WO_GAUSSRANK.yaml │ ├── MPNN_RNN_PREDICT_TYPE_MLMAE_GAUSSRANK.yaml │ └── MPNN_RNN_PREDICT_TYPE_MLMAE_GAUSSRANK_BOOTSTRAP.yaml ├── mpnn_model │ ├── GaussRank.py │ ├── RNN_attention.py │ ├── __init__.py │ ├── build_predictions.py │ ├── callback.py │ ├── common.py │ ├── common_constants.py │ ├── common_model.py │ ├── data.py │ ├── data_collate.py │ ├── dataset.py │ ├── helpers.py │ ├── lib │ │ ├── __init__.py │ │ ├── include.py │ │ ├── net │ │ │ ├── __init__.py │ │ │ └── rate.py │ │ └── utility │ │ │ ├── __init__.py │ │ │ ├── draw.py │ │ │ └── file.py │ ├── message_passing.py │ ├── model.py │ ├── parallel_process.py │ ├── radam.py │ ├── regression_head.py │ └── train_loss.py ├── save_pretrained_single_models.ipynb ├── scripts │ ├── bootsrap_train_mpnn_rnn.py │ ├── train_mpnn.py │ ├── train_mpnn_rnn.py │ └── train_type.py ├── train_MPNN.ipynb ├── train_MPNN_RNN.ipynb ├── train_MPNN_RNN_BOOTSTRAP.ipynb ├── train_MPNN_RNN_SINGLE_TYPE.ipynb └── tree.md └── pytorch ├── README.md ├── batch_dataloader ├── README.md ├── batch_dataloader.py └── batch_dataset.py └── optimizers ├── LICENSE ├── README.md ├── __init__.py ├── adam.py ├── adamw.py ├── radam.py └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rapidsai/deeplearning/HEAD/.gitignore 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