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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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Name	Name	Last commit message
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	� 82E3 �
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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