├── .gitignore ├── .readthedocs.yaml ├── LICENSE ├── README.md └── docs ├── DeepChem.rst ├── LitMatter DeepChem.rst ├── conf.py ├── index.rst ├── requirements.txt ├── 与PytorchLightning结合.rst ├── 从实验数据创建一个高精确度的模型.rst ├── 使用 TensorFlow 和 PyTorch 创建模型.rst ├── 使用 Trident Chemwidgets 进行交互式模型评估.rst ├── 使用 hyperopt 高级模型训练.rst ├── 使用DeepChem训练第一个模型.rst ├── 使用原子卷积网络建立蛋白质配体相互作用模型.rst ├── 使用拆分器.rst ├── 分子指纹.rst ├── 分子无监督嵌入学习.rst ├── 原子对分子的贡献.rst ├── 合成可行性评价.rst ├── 图卷积的介绍.rst ├── 在MNIST数据集上训练一个生成对抗网络.rst ├── 处理数据集.rst ├── 对 MoleculeNet 的介绍.rst ├── 建立蛋白质配体相互作用模型.rst ├── 把多任务机器学习模型应用在工作中.rst ├── 有条件的生成对抗网络.rst ├── 深入分子特征化.rst ├── 高斯过程简介.rst └── 高级模型训练.rst /.gitignore: -------------------------------------------------------------------------------- 1 | docs/_build 2 | .vscode 3 | -------------------------------------------------------------------------------- /.readthedocs.yaml: -------------------------------------------------------------------------------- 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