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(DRAFT) - Employing RdKit with the state of the art 3D CNN, Reinforcement Learning with Graph Neural Networks and Soft Actor Critic for Drug Structre Activity Relationship potency improvement

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Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
backup3		backup3
backup4		backup4
backup6		backup6
backup7		backup7
backup8		backup8
notebooks		notebooks
README.md		README.md
backup_main_final.py		backup_main_final.py
exp.sh		exp.sh
exp_2.sh		exp_2.sh
exp_final.sh		exp_final.sh
generate_train_data.py		generate_train_data.py
generate_train_data.sh		generate_train_data.sh
main.py		main.py
main_2.py		main_2.py
main_distributed.py		main_distributed.py
main_final.py		main_final.py
merged_PDBBind.csv		merged_PDBBind.csv
model_test_set_pred.csv		model_test_set_pred.csv
plif_cnn.py		plif_cnn.py
plif_cnn_test.py		plif_cnn_test.py
plif_cnn_test_2.py		plif_cnn_test_2.py
plif_cnn_train.py		plif_cnn_train.py
plif_cnn_train_2.py		plif_cnn_train_2.py
pytorchtools.py		pytorchtools.py
rf_regressor.py		rf_regressor.py
rf_regressor.sh		rf_regressor.sh
stacked_ensembles.py		stacked_ensembles.py
supervise_plif_cnn.sh		supervise_plif_cnn.sh
supervise_plif_cnn_test.sh		supervise_plif_cnn_test.sh
supervise_plif_cnn_train.sh		supervise_plif_cnn_train.sh
test_all_feats_dict_labels.pkl		test_all_feats_dict_labels.pkl
test_all_feats_dict_zfeats.pkl		test_all_feats_dict_zfeats.pkl
test_data.pkl		test_data.pkl
test_data_2.pkl		test_data_2.pkl
test_df.csv		test_df.csv
test_df_slurm.csv		test_df_slurm.csv
train_all_feats_dict_labels.pkl		train_all_feats_dict_labels.pkl
train_data.pkl		train_data.pkl
train_data_2.pkl		train_data_2.pkl
train_df.csv		train_df.csv
train_df_slurm.csv		train_df_slurm.csv
train_df_slurm_unprocessed.csv		train_df_slurm_unprocessed.csv
trial_exp_final.sh		trial_exp_final.sh
trial_main_final.py		trial_main_final.py
validate_data.pkl		validate_data.pkl
zero_train_zfeats.pkl		zero_train_zfeats.pkl

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PLIF_CNN

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(DRAFT) - Employing RdKit with the state of the art 3D CNN, Reinforcement Learning with Graph Neural Networks and Soft Actor Critic for Drug Structre Activity Relationship potency improvement

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