├── LICENSE ├── Lec01 └── Lec01_ML_Basic.pdf ├── Lec02 ├── 1_tensor_tutorial.ipynb ├── 2_autograd_tutorial.ipynb ├── 3_neural_networks_tutorial.ipynb └── 4_cifar10_tutorial.ipynb ├── Lec03 ├── Lec03_MLP_with_molecular_fingerprint.ipynb ├── Lipophilicity.csv └── utils.py ├── Lec04 ├── Lec04_CNN.pdf ├── Lec04_lipo_smiles_cnn_prediction.ipynb ├── Lipophilicity.csv ├── images │ ├── exp1_Loss n_stage vs lr.png │ ├── exp1_Loss n_stage vs n_layer.png │ ├── exp1_Performance n_stage vs lr.png │ ├── exp1_Performance n_stage vs n_layer.png │ ├── exp1_Prediction n_stage vs lr.png │ └── exp1_Prediction n_stage vs n_layer.png ├── results │ ├── .ipynb_checkpoints │ │ └── exp_exp1_layer_stagen_layer:1.00E+0_n_stage:4.00E+0_block_type:a_use_bn:True_dp_rate:0.3_emb_train:False_epoch:2.50E+1_batch_size:1.28E+2_-checkpoint.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:1.00E+0_block_type:a_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:1.00E+0_block_type:a_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:1.00E+0_block_type:a_use_bn:True_lr:0.025_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:2.00E+0_block_type:a_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:2.00E+0_block_type:a_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:2.00E+0_block_type:a_use_bn:True_lr:0.025_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:3.00E+0_block_type:a_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:3.00E+0_block_type:a_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:3.00E+0_block_type:a_use_bn:True_lr:0.025_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:4.00E+0_block_type:a_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:4.00E+0_block_type:a_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:4.00E+0_block_type:a_use_bn:True_lr:0.025_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:5.00E+0_block_type:a_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:5.00E+0_block_type:a_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json │ └── exp_exp1_lr_stagen_layer:1.00E+0_n_stage:5.00E+0_block_type:a_use_bn:True_lr:0.025_dp_rate:0.3_emb_train:False_epoch:1.00E+2_batch_size:2.56E+2_.json └── utils.py ├── Lec05 ├── Lec05_GCN.pdf ├── Lec05_lipo_graph_gcn_prediction.ipynb ├── Lipophilicity.csv ├── images │ ├── exp1_Loss n_layer vs lr.png │ ├── exp1_Performance n_layer vs lr.png │ └── exp1_Prediction n_layer vs lr.png ├── results │ ├── exp_exp1_lr_stagen_layer:2.00E+0_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:True_epoch:3.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:2.00E+0_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:True_epoch:3.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:3.00E+0_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:True_epoch:3.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:3.00E+0_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:True_epoch:3.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:4.00E+0_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:True_epoch:3.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:4.00E+0_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:True_epoch:3.00E+2_batch_size:2.56E+2_.json │ ├── exp_exp1_lr_stagen_layer:5.00E+0_use_bn:True_lr:0.001_dp_rate:0.3_emb_train:True_epoch:3.00E+2_batch_size:2.56E+2_.json │ └── exp_exp1_lr_stagen_layer:5.00E+0_use_bn:True_lr:0.005_dp_rate:0.3_emb_train:True_epoch:3.00E+2_batch_size:2.56E+2_.json └── utils.py ├── Lec06 ├── Lec06_hyperparameter_tuning_with_tensorboard.ipynb └── runs │ ├── Dec29_19-37-21_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648269.985969 │ │ └── events.out.tfevents.1577648269.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.18 │ └── events.out.tfevents.1577648241.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.17 │ ├── Dec29_19-37-49_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648297.4327126 │ │ └── events.out.tfevents.1577648297.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.20 │ └── events.out.tfevents.1577648269.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.19 │ ├── Dec29_19-38-17_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648325.6546826 │ │ └── events.out.tfevents.1577648325.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.22 │ └── events.out.tfevents.1577648297.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.21 │ ├── Dec29_19-38-45_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648351.891603 │ │ └── events.out.tfevents.1577648351.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.24 │ └── events.out.tfevents.1577648325.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.23 │ ├── Dec29_19-39-11_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648379.625501 │ │ └── events.out.tfevents.1577648379.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.26 │ └── events.out.tfevents.1577648351.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.25 │ ├── Dec29_19-39-39_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648402.7473197 │ │ └── events.out.tfevents.1577648402.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.28 │ └── events.out.tfevents.1577648379.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.27 │ ├── Dec29_19-40-02_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648426.0480027 │ │ └── events.out.tfevents.1577648426.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.30 │ └── events.out.tfevents.1577648402.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.29 │ ├── Dec29_19-40-26_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648450.25403 │ │ └── events.out.tfevents.1577648450.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.32 │ └── events.out.tfevents.1577648426.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.31 │ ├── Dec29_19-40-50_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648473.5710177 │ │ └── events.out.tfevents.1577648473.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.34 │ └── events.out.tfevents.1577648450.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.33 │ ├── Dec29_19-41-13_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648501.282463 │ │ └── events.out.tfevents.1577648501.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.36 │ └── events.out.tfevents.1577648473.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.35 │ ├── Dec29_19-41-41_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648524.7778103 │ │ └── events.out.tfevents.1577648524.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.38 │ └── events.out.tfevents.1577648501.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.37 │ ├── Dec29_19-42-04_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648547.9301267 │ │ └── events.out.tfevents.1577648547.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.40 │ └── events.out.tfevents.1577648524.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.39 │ ├── Dec29_19-42-27_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648571.4539287 │ │ └── events.out.tfevents.1577648571.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.42 │ └── events.out.tfevents.1577648547.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.41 │ ├── Dec29_19-42-51_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648598.1594183 │ │ └── events.out.tfevents.1577648598.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.44 │ └── events.out.tfevents.1577648571.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.43 │ └── Dec29_19-43-18_cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r │ ├── 1577648622.2014265 │ └── events.out.tfevents.1577648622.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.46 │ └── events.out.tfevents.1577648598.cheetah-dingbro-z6r3ux-69ccbbdf7d-k2v6r.39371.45 ├── Lec07 └── Lec07_Practical_tips.pdf └── README.md /LICENSE: -------------------------------------------------------------------------------- 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