├── .dockerignore ├── .gitignore ├── LICENSE ├── README.md ├── data ├── .gitkeep ├── USPTO_50k_MHN_prepro.csv.gz ├── figs │ └── overview_tikz_transp.png ├── processed │ ├── uspto_sm_historian.uspto_sm_.json.gz │ ├── uspto_sm_reactions.uspto_sm_.json.gz │ ├── uspto_sm_retro.templates.uspto_sm_.json.gz │ ├── uspto_sm_templates.df.json.gz │ ├── uspto_sm_test.appl_matrix.npz │ ├── uspto_sm_test.input.smiles.npy │ ├── uspto_sm_test.labels.classes.npy │ ├── uspto_sm_train.appl_matrix.npz │ ├── uspto_sm_train.input.smiles.npy │ ├── uspto_sm_train.labels.classes.npy │ ├── uspto_sm_valid.appl_matrix.npz │ ├── uspto_sm_valid.input.smiles.npy │ └── uspto_sm_valid.labels.classes.npy └── temprel-fortunato │ └── template-relevance-master │ ├── .gitignore │ ├── .gitlab-ci.yml │ ├── Dockerfile │ ├── Dockerfile.gpu │ ├── README.md │ ├── bin │ ├── calculate_applicabilty.py │ ├── get_uspto_50k.py │ ├── hyperopt.sh │ ├── process.py │ ├── save_model.py │ ├── test.py │ ├── train.py │ └── train_appl.py │ ├── requirements.txt │ ├── setup.py │ └── temprel │ ├── __init__.py │ ├── data │ ├── __init__.py │ ├── download.py │ └── loaders.py │ ├── evaluate │ ├── accuracy.py │ ├── diversity.py │ ├── reciprocal_rank.py │ ├── roc.py │ ├── template_popularity.py │ └── topk_appl.py │ ├── models │ ├── __init__.py │ ├── layers.py │ ├── losses.py │ ├── metrics.py │ └── models.py │ ├── rdkit.py │ └── templates │ ├── __init__.py │ ├── extract.py │ └── validate.py ├── env.yml ├── mhnreact ├── .gitkeep ├── __init__.py ├── data.py ├── inference.py ├── inspect.py ├── model.py ├── molutils.py ├── plotutils.py ├── retroeval.py ├── retrosyn.py ├── train.py ├── utils.py └── view.py ├── notebooks ├── 01_prepro_uspto_sm_lg.ipynb ├── 02_prepro_uspto_50k.ipynb ├── 03_prepro_uspto_full.ipynb ├── 04_prepro_time_split.ipynb ├── 11_training_template_relevance_prediction.ipynb ├── 12_training_single_step_retrosynthesis.ipynb ├── 20_evaluation.ipynb ├── 30_retrieval_fast_scalable.ipynb └── colab_MHNreact_demo.ipynb ├── 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