├── COPYRIGHT ├── Poster_NIPS.pdf ├── README.md ├── chemixnet_util.py ├── dl_util.py ├── eval_datasets ├── .DS_Store ├── HIV.csv ├── esol.csv ├── esol_v2.csv ├── freesolv.txt └── toxicity.txt ├── eval_esol.ipynb ├── eval_freesolv.ipynb ├── eval_hiv.ipynb ├── eval_tox.ipynb ├── fp_fc.py ├── images ├── chemixnet.png ├── model.pdf └── model.png ├── ml_util.py ├── model.png ├── rdkit_util.py ├── run_eval.py └── smiles_nn.py /COPYRIGHT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NU-CUCIS/CheMixNet/HEAD/COPYRIGHT -------------------------------------------------------------------------------- /Poster_NIPS.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NU-CUCIS/CheMixNet/HEAD/Poster_NIPS.pdf -------------------------------------------------------------------------------- /README.md: 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