├── EXAMPLE.ipynb ├── LICENSE ├── README.md ├── assets ├── MAT.png ├── results_150.png ├── results_500.png └── results_pretrained.png ├── data ├── bbbp │ ├── bbbp.csv │ ├── split-scaffold-0.npy │ ├── split-scaffold-1.npy │ ├── split-scaffold-2.npy │ ├── split-scaffold-3.npy │ ├── split-scaffold-4.npy │ └── split-scaffold-5.npy ├── esol │ ├── esol.csv │ ├── split-random-0.npy │ ├── split-random-1.npy │ ├── split-random-2.npy │ ├── split-random-3.npy │ ├── split-random-4.npy │ └── split-random-5.npy ├── estrogen-alpha │ ├── estrogen-alpha.csv │ ├── split-scaffold-0.npy │ ├── split-scaffold-1.npy │ ├── split-scaffold-2.npy │ ├── split-scaffold-3.npy │ ├── split-scaffold-4.npy │ └── split-scaffold-5.npy ├── estrogen-beta │ ├── estrogen-beta.csv │ ├── split-scaffold-0.npy │ ├── split-scaffold-1.npy │ ├── split-scaffold-2.npy │ ├── split-scaffold-3.npy │ ├── split-scaffold-4.npy │ └── split-scaffold-5.npy ├── freesolv │ ├── freesolv.csv │ ├── split-random-0.npy │ ├── split-random-1.npy │ ├── split-random-2.npy │ ├── split-random-3.npy │ ├── split-random-4.npy │ └── split-random-5.npy ├── mesta-high │ ├── mesta-high.csv │ ├── split-random-0.npy │ ├── split-random-1.npy │ ├── split-random-2.npy │ ├── split-random-3.npy │ ├── split-random-4.npy │ └── split-random-5.npy └── mesta-low │ ├── mesta-low.csv │ ├── split-random-0.npy │ ├── split-random-1.npy │ ├── split-random-2.npy │ ├── split-random-3.npy │ ├── split-random-4.npy │ └── split-random-5.npy └── src ├── featurization └── data_utils.py ├── transformer.py └── utils.py /EXAMPLE.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ardigen/MAT/HEAD/EXAMPLE.ipynb -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ardigen/MAT/HEAD/LICENSE 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