├── README.md ├── ml_4_small_molecules ├── PCA_4_ASAP-c-dft_formation_energy_per_atom_in_eV.png ├── README.md ├── Ridge_regression.png ├── design_matrix-missing-data.txt ├── design_matrix-pca-d10.txt ├── design_matrix.txt ├── formation_energy.txt ├── gen_missing_data.ipynb └── small_molecules-1000.xyz ├── notebooks ├── clustering.ipynb ├── dimensionality_reduction.ipynb └── regression.ipynb ├── notes ├── l0.pdf ├── l2.pdf ├── l5.pdf └── l6.pdf └── slides ├── l2.pdf ├── l5.pdf └── l6.pdf /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/BingqingCheng/ML-in-chemistry-101/HEAD/README.md -------------------------------------------------------------------------------- /ml_4_small_molecules/PCA_4_ASAP-c-dft_formation_energy_per_atom_in_eV.png: -------------------------------------------------------------------------------- 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