├── .gitignore ├── README.md ├── environment-gpu.yml ├── environment.yml ├── environments ├── environment-linux-cpu.yml ├── environment-macos.yml ├── environment-win-cpu.yml └── environment-win-gpu.yml ├── labs ├── L1-machine-learning-in-chemistry │ └── laboratory.ipynb ├── L2-dataset-preparation │ ├── laboratory.ipynb │ └── zinc.smi ├── L3-graph-neural-networks │ └── laboratory.ipynb ├── L4-molecular-docking │ ├── 4ivt.pdb │ ├── 4ivt.yml │ ├── laboratory.ipynb │ └── sample.smi ├── L5-generative-models │ └── laboratory.ipynb ├── L6-protein-deep-learning │ └── laboratory.ipynb ├── L7-uncertainty-prediction │ ├── dl_techniques.jpg │ ├── laboratory.ipynb │ └── uncertainty.png └── README.md └── lectures ├── assets ├── 7d2v.pdb ├── affine.png ├── crossover.png ├── cv.gif ├── cvae.jpeg ├── diffusion.png ├── edm-diffusion.png ├── edm.png ├── flow.png ├── gan.png ├── gat.png ├── gcf.png ├── invariance.png ├── jtvae.png ├── mat.png ├── metric_curves.png ├── moflow.png ├── mol_graph.png ├── 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