DrugEncoder.CNN

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class CNN(embedding: bool = True, num_embedding: int = 37, embedding_dim: int = 735,
hid_channel_ls: list = None, kernel_size_conv: int = 7, stride_conv: int = 1, padding_conv: int = 0,
kernel_size_pool: int = 3, stride_pool: int = 3, padding_pool: int = 0, batch_norm: bool = True,
max_pool: bool = True, flatten: bool = True, debug: bool = False)

CNN can be used to encode SMILES of drugs.

PARAMETERS:

  • embedding (bool, optional) - Use torch.nn.Embedding or not. (default: True)

  • num_embedding (int, optional) - Number of embeddings. (default: 37)

  • embedding_dim (int, optional) - Dimension of embeddings. (default: 735)

  • hid_channel_ls (list, optional) - Hidden channels of CNN. (default: None)

    When the value is None, [40, 80, 60] is used.

  • kernel_size_conv (int, optional) - Kernel size of torch.nn.Conv1d layer. (default: 7)

  • stride_conv (int, optional) - Stride of torch.nn.Conv1d layer. (default: 1)

  • padding_conv (int, optional) - Padding of torch.nn.Conv1d layer. (default: 0)

  • kernel_size_pool (int, optional) - Kernel size of torch.nn.MaxPool1d layer. (default: 3)

  • stride_pool (int, optional) - Stride of torch.nn.MaxPool1d layer. (default: 3)

  • padding_pool (int, optional) - Padding of torch.nn.MaxPool1d layer. (default: 0)

  • batch_norm (bool, optional) - Use torch.nn.BatchNorm1d layer or not. (default: True)

  • max_pool (bool, optional) - Use torch.nn.MaxPool1d layer or not. (default: True)

  • flatten (bool, optional) - Use torch.nn.Flatten() layer or not. (default: True)

  • debug (bool, optional) - Print the shape of tensor f or not. (default: False)

SHAPES:

  • input: Preprocessed SMILES [batch_size, seq_len]

  • output: Encoded SMILES [batch_size, ft_dim, seq_len]

forward(f: torch.Tensor)

  • f (torch.Tensor) - The input of CNN.