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committedJul 31, 2021
Reverted some changes.
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‎.idea/ReinventCommunity.iml

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‎.idea/inspectionProfiles/profiles_settings.xml

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‎.idea/misc.xml

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‎.idea/modules.xml

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‎.idea/vcs.xml

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‎environment.yml

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@@ -104,7 +104,6 @@ dependencies:
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- pyparsing=2.4.7=pyh9f0ad1d_0
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- pyqt=5.12.3=py37hcca6a23_1
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- pyrsistent=0.16.0=py37h8f50634_0
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- pyspark
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- python=3.7.6=h8356626_5_cpython
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- python-dateutil=2.8.1=py_0
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- python_abi=3.7=1_cp37m

‎notebooks/Complete_Use-Case-DRD2_Demo.ipynb

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"outputs": [],
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"source": [
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"configuration[\"parameters\"][\"reinforcement_learning\"] = {\n",
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" \"prior\": os.path.join(ipynb_path, \"models/augmented.prior\"),\n",
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" \"agent\": os.path.join(ipynb_path, \"models/augmented.prior\"),\n",
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" \"prior\": os.path.join(reinvent_dir, \"data/augmented.prior\"),\n",
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" \"agent\": os.path.join(reinvent_dir, \"data/augmented.prior\"),\n",
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" \"n_steps\": 300,\n",
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" \"sigma\": 128,\n",
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" \"learning_rate\": 0.0001,\n",

‎notebooks/Create_Model_Demo.ipynb

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"# provide your input dataset that will be used for training \n",
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"#we use a purged dataset provided with this repo\n",
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"\n",
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"input_SMILES_path = os.path.join(ipynb_path, \"data/chembl.filtered.smi\") \n",
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"input_SMILES_path = os.path.join(reinvent_dir, \"data/chembl.filtered.smi\") \n",
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"output_model_path = os.path.join(output_dir, \"empty_model.ckpt\")\n",
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"\n",
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"# add the \"parameters\" block\n",

‎notebooks/Data_Preparation.ipynb

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‎notebooks/Lib-INVENT_RL1_QSAR.ipynb

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