记录：关于多头transformer中qkv矩阵变化过程

from typing import Optional

import torch
import torch.nn as nn
from torch import Tensor


class MultiHeadAttention(nn.Module):
    """
    This layer applies a multi-head self- or cross-attention as described in
    `Attention is all you need <https://arxiv.org/abs/1706.03762>`_ paper

    Args:
        embed_dim (int): :math:`C_{in}` from an expected input of size :math:`(N, P, C_{in})`
        num_heads (int): Number of heads in multi-head attention
        attn_dropout (float): Attention dropout. Default: 0.0
        bias (bool): Use bias or not. Default: ``True``

    Shape:
        - Input: :math:`(N, P, C_{in})` where :math:`N` is batch size, :math:`P` is number of patches,
        and :math:`C_{in}` is input embedding dim
        - Output: same shape as the input

    """

    def __init__(
        self,
        embed_dim: int,
        num_heads: int,
        attn_dropout: float = 0.0,
        bias: bool = True,
        *args,
        **kwargs
    ) -> None:
        super().__init__()
        if embed_dim % num_heads != 0:
            raise ValueError(
                "Embedding dim must be divisible by number of heads in {}. Got: embed_dim={} and num_heads={}".format(
                    self.__class__.__name__, embed_dim, num_heads
                )
            )

        self.qkv_proj = nn.Linear(in_features=embed_dim, out_features=3 * embed_dim, bias=bias)

        self.attn_dropout = nn.Dropout(p=attn_dropout)
        self.out_proj = nn.Linear(in_features=embed_dim, out_features=embed_dim, bias=bias)

        self.head_dim = embed_dim // num_heads
        self.scaling = self.head_dim ** -0.5
        self.softmax = nn.Softmax(dim=-1)
        self.num_heads = num_heads
        self.embed_dim = embed_dim

    def forward(self, x_q: Tensor) -> Tensor:
        # [N, P, C]
        b_sz, n_patches, in_channels = x_q.shape

        # self-attention
        # [N, P, C] -> [N, P, 3C] -> [N, P, 3, h, c] where C = hc
        qkv = self.qkv_proj(x_q).reshape(b_sz, n_patches, 3, self.num_heads, -1)

        # [N, P, 3, h, c] -> [N, h, 3, P, C]
        qkv = qkv.transpose(1, 3).contiguous()

        # [N, h, 3, P, C] -> [N, h, P, C] x 3
        query, key, value = qkv[:, :, 0], qkv[:, :, 1], qkv[:, :, 2]

        query = query * self.scaling     #除以维度的开根号

        # [N h, P, c] -> [N, h, c, P]
        key = key.transpose(-1, -2)

        # QK^T
        # [N, h, P, c] x [N, h, c, P] -> [N, h, P, P]
        attn = torch.matmul(query, key)
        attn = self.softmax(attn)
        attn = self.attn_dropout(attn)

        # weighted sum
        # [N, h, P, P] x [N, h, P, c] -> [N, h, P, c]
        out = torch.matmul(attn, value)

        # [N, h, P, c] -> [N, P, h, c] -> [N, P, C]
        out = out.transpose(1, 2).reshape(b_sz, n_patches, -1)
        out = self.out_proj(out)

        return out


class TransformerEncoder(nn.Module):
    """
    This class defines the pre-norm `Transformer encoder <https://arxiv.org/abs/1706.03762>`_
    Args:
        embed_dim (int): :math:`C_{in}` from an expected input of size :math:`(N, P, C_{in})`
        ffn_latent_dim (int): Inner dimension of the FFN
        num_heads (int) : Number of heads in multi-head attention. Default: 8
        attn_dropout (float): Dropout rate for attention in multi-head attention. Default: 0.0
        dropout (float): Dropout rate. Default: 0.0
        ffn_dropout (float): Dropout between FFN layers. Default: 0.0

    Shape:
        - Input: :math:`(N, P, C_{in})` where :math:`N` is batch size, :math:`P` is number of patches,
        and :math:`C_{in}` is input embedding dim
        - Output: same shape as the input
    """

    def __init__(
        self,
        embed_dim: int,
        ffn_latent_dim: int,
        num_heads: Optional[int] = 8,
        attn_dropout: Optional[float] = 0.0,
        dropout: Optional[float] = 0.0,
        ffn_dropout: Optional[float] = 0.0,
        *args,
        **kwargs
    ) -> None:

        super().__init__()

        attn_unit = MultiHeadAttention(
            embed_dim,
            num_heads,
            attn_dropout=attn_dropout,
            bias=True
        )

        self.pre_norm_mha = nn.Sequential(
            nn.LayerNorm(embed_dim),
            attn_unit,
            nn.Dropout(p=dropout)
        )

        self.pre_norm_ffn = nn.Sequential(
            nn.LayerNorm(embed_dim),
            nn.Linear(in_features=embed_dim, out_features=ffn_latent_dim, bias=True),
            nn.SiLU(),
            nn.Dropout(p=ffn_dropout),
            nn.Linear(in_features=ffn_latent_dim, out_features=embed_dim, bias=True),
            nn.Dropout(p=dropout)
        )
        self.embed_dim = embed_dim
        self.ffn_dim = ffn_latent_dim
        self.ffn_dropout = ffn_dropout
        self.std_dropout = dropout

    def forward(self, x: Tensor) -> Tensor:
        # multi-head attention
        res = x
        x = self.pre_norm_mha(x)
        x = x + res

        # feed forward network
        x = x + self.pre_norm_ffn(x)
        return x

if __name__ == "__main__":
    x = torch.randn(2, 14, 64)
    model = TransformerEncoder(64, 128)
    print(x)
    out = model(x)
    print(out)

代码是参考11.2 使用pytorch搭建Vision Transformer(vit)模型_哔哩哔哩_bilibili ，很优秀无私的一个博主。

熟悉代码的人可能如上使用transpose以及reshape，我这样的也许会直接切片，切片就是代码书写繁琐，也无法并行运算吧。。