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注意力机制

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本文字数： 17k 阅读时长 ≈ 31 分钟

1.目标

​ 学习注意力机制的基本理论思想，代码实现底层逻辑。同时学习多头注意力机制、自注意力和位置掩码、Transformer。

2.注意力评分函数

  • 导入依赖库
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import math
import torch
from torch import nn
from d2l import torch as d2l
  • 掩蔽softmax操作
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# 掩蔽softmax操作
def masked_softmax(X, valid_lens):
    """通过在最后一个轴上掩蔽元素来执行softmax操作"""
    # X:3D张量，valid_lens:1D或2D张量
    if valid_lens is None:
        return nn.functional.softmax(X, dim=-1)
    else:
        shape = X.shape
        if valid_lens.dim() == 1:
            valid_lens = torch.repeat_interleave(valid_lens, shape[1])
        else:
            valid_lens = valid_lens.reshape(-1)
        # 最后一轴上被掩蔽的元素使用一个非常大的负值替换，从而其softmax输出为0
        X = d2l.sequence_mask(X.reshape(-1, shape[-1]), valid_lens,
                              value=-1e6)
        return nn.functional.softmax(X.reshape(shape), dim=-1)
  • 加性注意力评分函数

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#加性注意力
class AdditiveAttention(nn.Module):
    def __init__(self, key_size, query_size, num_hiddens, dropout, **kwargs):
        super(AdditiveAttention, self).__init__(**kwargs)
        self.W_k = nn.Linear(key_size,num_hiddens,bias=False)
        self.W_q = nn.Linear(query_size,num_hiddens,bias=False)
        self.w_v = nn.Linear(num_hiddens, 1, bias=False)
        self.dropout = nn.Dropout(dropout)
    
    def forward(self, queries, keys, values, valid_lens):
        queries, keys = self.W_q(queries), self.W_k(keys)
        # 维度扩展后
        # queries形状是（batch_size, 查询的个数, 1, num_hiddens）
        # keys形状是（batch_size, 1, “键-值”对的个数, num_hiddens）
        #使用广播的方式对于queries和keys进行求和
        features = queries.unsqueeze(2) + keys.unsqueeze(1)
        features = torch.tanh(features)
        # self.w_v仅有一个输出，因此从形状中移除最后的那个维度
        # scores的形状：（batch_size, 查询的个数，“键-值”对的个数）
        scores = self.w_v(features).squeeze(-1)
        self.attention_weights = masked_softmax(scores,valid_lens)
        # values的形状：（batch_size,“键-值”对的个数，值的维度）
        return torch.bmm(self.dropout(self.attention_weights),values)

测试：

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queries, keys = torch.normal(0, 1, (2, 1, 20)), torch.ones((2, 10, 2))
# values的小批量，两个值矩阵是相同的
values = torch.arange(40, dtype=torch.float32).reshape(1, 10, 4).repeat(
    2, 1, 1)
valid_lens = torch.tensor([2, 6])

attention = AdditiveAttention(key_size=2, query_size=20, num_hiddens=8,
                              dropout=0.1)
attention.eval()
attention(queries, keys, values, valid_lens)

d2l.show_heatmaps(attention.attention_weights.reshape((1,1,2,10)),
                  xlabel = 'Keys',ylabel='Queries')

  • 缩放点积注意力评分函数

在实践中，我们通常从小批量的角度来考虑提高效率，例如基于个查询和个键－值对计算注意力，其中查询和键的长度为，值的长度为。查询、键和值的缩放点积注意力是： 

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# 缩放点积注意力
class DotProductAttention(nn.Module):
    def __init__(self, dropout, **kwargs):
        super(DotProductAttention,self).__init__(**kwargs)
        self.dropout = nn.Dropout(dropout)
    # queries的形状：(batch_size，查询的个数，d)
    # keys的形状：(batch_size，“键－值”对的个数，d)
    # values的形状：(batch_size，“键－值”对的个数，值的维度)
    # valid_lens的形状:(batch_size，)或者(batch_size，查询的个数)
    def forward(self, queries, keys, values, valid_lens=None):
        d = queries.shape[-1]
        scores = torch.bmm(queries,keys.transpose(1,2)) / math.sqrt(d)
        self.attention_weights = masked_softmax(scores, valid_lens)
        return torch.bmm(self.dropout(self.attention_weights),values)

测试：

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queries = torch.normal(0, 1, (2, 1, 2))
attention = DotProductAttention(dropout=0.5)
attention.eval()
attention(queries, keys, values, valid_lens)
d2l.show_heatmaps(attention.attention_weights.reshape((1, 1, 2, 10)),
                  xlabel='Keys', ylabel='Queries')

3.Bahdanau 注意力

​ 一个带有注意力机制的seq2seq模型。假设输入序列中有个词元，解码时间步的上下文变量是注意力集中的输出： ​ 其中，时间步时的解码器隐状态是查询，编码器隐状态既是键，也是值。

3.1定义注意力解码器

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import torch
from torch import nn
from d2l import torch as d2l

class Seq2SeqAttentionDecoder(AttentionDecoder):
    def __init__(self, vocab_size, embed_size, num_hiddens, num_layers,
                 dropout=0, **kwargs):
        super(Seq2SeqAttentionDecoder, self).__init__(**kwargs)
        self.attention = d2l.AdditiveAttention(
            num_hiddens, num_hiddens, num_hiddens, dropout)
        self.embedding = nn.Embedding(vocab_size, embed_size)
        self.rnn = nn.GRU(
            embed_size + num_hiddens, num_hiddens, num_layers,
            dropout=dropout)
        self.dense = nn.Linear(num_hiddens, vocab_size)

    def init_state(self, enc_outputs, enc_valid_lens, *args):
        # outputs的形状为(batch_size，num_steps，num_hiddens).
        # hidden_state的形状为(num_layers，batch_size，num_hiddens)
        outputs, hidden_state = enc_outputs
        return (outputs.permute(1, 0, 2), hidden_state, enc_valid_lens)

    def forward(self, X, state):
        # enc_outputs的形状为(batch_size,num_steps,num_hiddens).
        # hidden_state的形状为(num_layers,batch_size,
        # num_hiddens)
        enc_outputs, hidden_state, enc_valid_lens = state
        # 输出X的形状为(num_steps,batch_size,embed_size)
        X = self.embedding(X).permute(1, 0, 2)
        outputs, self._attention_weights = [], []
        for x in X:
            # query的形状为(batch_size,1,num_hiddens)
            query = torch.unsqueeze(hidden_state[-1], dim=1)
            # context的形状为(batch_size,1,num_hiddens)
            context = self.attention(
                query, enc_outputs, enc_outputs, enc_valid_lens)
            # 在特征维度上连结
            x = torch.cat((context, torch.unsqueeze(x, dim=1)), dim=-1)
            # 将x变形为(1,batch_size,embed_size+num_hiddens)
            out, hidden_state = self.rnn(x.permute(1, 0, 2), hidden_state)
            outputs.append(out)
            self._attention_weights.append(self.attention.attention_weights)
        # 全连接层变换后，outputs的形状为
        # (num_steps,batch_size,vocab_size)
        outputs = self.dense(torch.cat(outputs, dim=0))
        return outputs.permute(1, 0, 2), [enc_outputs, hidden_state,
                                          enc_valid_lens]

    @property
    def attention_weights(self):
        return self._attention_weights

3.2训练

指定超参数，实例化一个带有Bahdanau注意力的编码器和解码器并对其进行机器翻译训练。

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embed_size, num_hiddens, num_layers, dropout = 32, 32, 2, 0.1
batch_size, num_steps = 64, 10
lr, num_epochs, device = 0.005, 250, d2l.try_gpu()

train_iter, src_vocab, tgt_vocab = d2l.load_data_nmt(batch_size, num_steps)
encoder = d2l.Seq2SeqEncoder(
    len(src_vocab), embed_size, num_hiddens, num_layers, dropout)
decoder = Seq2SeqAttentionDecoder(
    len(tgt_vocab), embed_size, num_hiddens, num_layers, dropout)
net = d2l.EncoderDecoder(encoder, decoder)
d2l.train_seq2seq(net, train_iter, lr, num_epochs, tgt_vocab, device)

3.3测试

利用训练的模型将英语翻译成法语并计算其BLEU分数

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engs = ['go .', "i lost .", 'he\'s calm .', 'i\'m home .']
fras = ['va !', 'j\'ai perdu .', 'il est calme .', 'je suis chez moi .']
for eng, fra in zip(engs, fras):
    translation, dec_attention_weight_seq = d2l.predict_seq2seq(
        net, eng, src_vocab, tgt_vocab, num_steps, device, True)
    print(f'{eng} => {translation}, ',
          f'bleu {d2l.bleu(translation, fra, k=2):.3f}')

输出：

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go . => va !,  bleu 1.000
i lost . => j'ai perdu .,  bleu 1.000
he's calm . => il est paresseux .,  bleu 0.658
i'm home . => je suis chez moi .,  bleu 1.000

4.多头注意力机制

​ 本质：多个头连接，然后线性变换。给定查询、键和值，每个注意力头（）的计算方法为： 其中，可学习的参数包括、和，以及代表注意力汇聚的函数​。​可以是加性注意力和缩放点积注意力。多头注意力的输出需要经过另一个线性转换，它对应着个头连结后的结果，因此其可学习参数是：

4.1构建模型

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import math
import torch
from torch import nn
from d2l import torch as d2l

def transpose_qkv(X,num_heads):
    X = X.reshape(X.shape[0],X.shape[1],num_heads,-1)
    X = X.permute(0,2,1,3)
    return X.reshape(-1,X.shape[2], X.shape[3])

def transpose_output(X, num_heads):
    X = X.reshape(-1,num_heads,X.shape[1],X.shape[2])
    X = X.permute(0,2,1,3)
    return X.reshape(X.shape[0],X.shape[1],-1)

class MultiHeadAttention(nn.Module):
    def __init__(self,key_size, query_size, value_size, num_hiddens,num_heads,
                 dropout,bias=False,**kwargs):
        super(MultiHeadAttention,self).__init__(**kwargs)
        self.num_heads = num_heads
        self.attention = d2l.DotProductAttention(dropout)
        self.W_q = nn.Linear(query_size,num_hiddens,bias=bias)
        self.W_k = nn.Linear(key_size,num_hiddens,bias=bias)
        self.W_v = nn.Linear(value_size,num_hiddens,bias=bias)
        self.W_o = nn.Linear(num_hiddens,num_hiddens,bias=bias)
    
    def forward(self, queries, keys, values, valid_lens):
        queries = transpose_qkv(self.W_q(queries),self.num_heads)
        keys = transpose_qkv(self.W_k(keys),self.num_heads)
        values = transpose_qkv(self.W_v(values),self.num_heads)
        
        if valid_lens is not None:
            valid_lens = torch.repeat_interleave(valid_lens,repeats=self.num_heads,dim=0)
        
        output = self.attention(queries,keys,values,valid_lens)
        output_concat = transpose_output(output,self.num_heads)
        return self.W_o(output_concat)

4.2观测输出

  • 模型结构
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num_hiddens, num_heads = 100, 5
attention = MultiHeadAttention(num_hiddens, num_hiddens, num_hiddens,
                               num_hiddens, num_heads, 0.5)
attention.eval()
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MultiHeadAttention(
  (attention): DotProductAttention(
    (dropout): Dropout(p=0.5, inplace=False)
  )
  (W_q): Linear(in_features=100, out_features=100, bias=False)
  (W_k): Linear(in_features=100, out_features=100, bias=False)
  (W_v): Linear(in_features=100, out_features=100, bias=False)
  (W_o): Linear(in_features=100, out_features=100, bias=False)
)
  • 模型形状
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batch_size,num_queries=2,4
num_kvpairs,valid_lens = 6,torch.tensor([3,2])
X = torch.ones((batch_size,num_queries,num_hiddens))
Y = torch.ones((batch_size,num_kvpairs,num_hiddens))
attention(X,Y,Y,valid_lens).shape
1
torch.Size([2, 4, 100])
  • 自注意力演示

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batch_size, num_queries, valid_lens = 2, 4, torch.tensor([3, 2])
X = torch.ones((batch_size, num_queries, num_hiddens))
attention(X, X, X, valid_lens).shape
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torch.Size([2, 4, 100])

5.Transformer

5.1模块构建（不会改变输入形状）

5.1.1基于位置的前馈网络

​ 基于位置的前馈网络对序列中的所有位置的表示进行变换时使用的是同一个多层感知机（MLP），这就是称前馈网络是基于位置的（positionwise）的原因。在下面的实现中，输入X的形状（批量大小，时间步数或序列长度，隐单元数或特征维度）将被一个两层的感知机转换成形状为（批量大小，时间步数，ffn_num_outputs）的输出张量。

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class PositionWiseFFN(nn.Module):
    """基于位置的前馈网络"""
    def __init__(self, ffn_num_input, ffn_num_hiddens, ffn_num_outputs,
                 **kwargs):
        super(PositionWiseFFN, self).__init__(**kwargs)
        self.dense1 = nn.Linear(ffn_num_input, ffn_num_hiddens)
        self.relu = nn.ReLU()
        self.dense2 = nn.Linear(ffn_num_hiddens, ffn_num_outputs)

    def forward(self, X):
        return self.dense2(self.relu(self.dense1(X)))

5.1.2残差连接和层规范化

​ 层规范化 和批量规范化的目标相同，但层规范化是基于特征维度进行规范化。尽管批量规范化在计算机视觉中被广泛 应用，但在自然语言处理任务中（输入通常是变长序列）批量规范化通常不如层规范化的效果好。

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class AddNorm(nn.Module):
    """残差连接后进行层规范化"""
    def __init__(self, normalized_shape, dropout, **kwargs):
        super(AddNorm, self).__init__(**kwargs)
        self.dropout = nn.Dropout(dropout)
        self.ln = nn.LayerNorm(normalized_shape)

    def forward(self, X, Y):
        return self.ln(self.dropout(Y) + X)

5.1.3编码器

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class EncoderBlock(nn.Module):
    """Transformer编码器块"""
    def __init__(self, key_size, query_size, value_size, num_hiddens,
                 norm_shape, ffn_num_input, ffn_num_hiddens, num_heads,
                 dropout, use_bias=False, **kwargs):
        super(EncoderBlock, self).__init__(**kwargs)
        self.attention = d2l.MultiHeadAttention(
            key_size, query_size, value_size, num_hiddens, num_heads, dropout,
            use_bias)
        self.addnorm1 = AddNorm(norm_shape, dropout)
        self.ffn = PositionWiseFFN(
            ffn_num_input, ffn_num_hiddens, num_hiddens)
        self.addnorm2 = AddNorm(norm_shape, dropout)

    def forward(self, X, valid_lens):
        Y = self.addnorm1(X, self.attention(X, X, X, valid_lens))
        return self.addnorm2(Y, self.ffn(Y))

class TransformerEncoder(d2l.Encoder):
    """Transformer编码器"""
    def __init__(self, vocab_size, key_size, query_size, value_size,
                 num_hiddens, norm_shape, ffn_num_input, ffn_num_hiddens,
                 num_heads, num_layers, dropout, use_bias=False, **kwargs):
        super(TransformerEncoder, self).__init__(**kwargs)
        self.num_hiddens = num_hiddens
        self.embedding = nn.Embedding(vocab_size, num_hiddens)
        self.pos_encoding = d2l.PositionalEncoding(num_hiddens, dropout)
        self.blks = nn.Sequential()
        for i in range(num_layers):
            self.blks.add_module("block"+str(i),
                EncoderBlock(key_size, query_size, value_size, num_hiddens,
                             norm_shape, ffn_num_input, ffn_num_hiddens,
                             num_heads, dropout, use_bias))

    def forward(self, X, valid_lens, *args):
        # 因为位置编码值在-1和1之间，
        # 因此嵌入值乘以嵌入维度的平方根进行缩放，
        # 然后再与位置编码相加。
        X = self.pos_encoding(self.embedding(X) * math.sqrt(self.num_hiddens))
        self.attention_weights = [None] * len(self.blks)
        for i, blk in enumerate(self.blks):
            X = blk(X, valid_lens)
            self.attention_weights[
                i] = blk.attention.attention.attention_weights
        return X

5.1.4解码器

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class DecoderBlock(nn.Module):
    """解码器中第i个块"""
    def __init__(self, key_size, query_size, value_size, num_hiddens,
                 norm_shape, ffn_num_input, ffn_num_hiddens, num_heads,
                 dropout, i, **kwargs):
        super(DecoderBlock, self).__init__(**kwargs)
        self.i = i
        self.attention1 = d2l.MultiHeadAttention(
            key_size, query_size, value_size, num_hiddens, num_heads, dropout)
        self.addnorm1 = AddNorm(norm_shape, dropout)
        self.attention2 = d2l.MultiHeadAttention(
            key_size, query_size, value_size, num_hiddens, num_heads, dropout)
        self.addnorm2 = AddNorm(norm_shape, dropout)
        self.ffn = PositionWiseFFN(ffn_num_input, ffn_num_hiddens,
                                   num_hiddens)
        self.addnorm3 = AddNorm(norm_shape, dropout)

    def forward(self, X, state):
        enc_outputs, enc_valid_lens = state[0], state[1]
        # 训练阶段，输出序列的所有词元都在同一时间处理，
        # 因此state[2][self.i]初始化为None。
        # 预测阶段，输出序列是通过词元一个接着一个解码的，
        # 因此state[2][self.i]包含着直到当前时间步第i个块解码的输出表示
        if state[2][self.i] is None:
            key_values = X
        else:
            key_values = torch.cat((state[2][self.i], X), axis=1)
        state[2][self.i] = key_values
        if self.training:
            batch_size, num_steps, _ = X.shape
            # dec_valid_lens的开头:(batch_size,num_steps),
            # 其中每一行是[1,2,...,num_steps]
            dec_valid_lens = torch.arange(
                1, num_steps + 1, device=X.device).repeat(batch_size, 1)
        else:
            dec_valid_lens = None

        # 自注意力
        X2 = self.attention1(X, key_values, key_values, dec_valid_lens)
        Y = self.addnorm1(X, X2)
        # 编码器－解码器注意力。
        # enc_outputs的开头:(batch_size,num_steps,num_hiddens)
        Y2 = self.attention2(Y, enc_outputs, enc_outputs, enc_valid_lens)
        Z = self.addnorm2(Y, Y2)
        return self.addnorm3(Z, self.ffn(Z)), state

class TransformerDecoder(d2l.AttentionDecoder):
    def __init__(self, vocab_size, key_size, query_size, value_size,
                 num_hiddens, norm_shape, ffn_num_input, ffn_num_hiddens,
                 num_heads, num_layers, dropout, **kwargs):
        super(TransformerDecoder, self).__init__(**kwargs)
        self.num_hiddens = num_hiddens
        self.num_layers = num_layers
        self.embedding = nn.Embedding(vocab_size, num_hiddens)
        self.pos_encoding = d2l.PositionalEncoding(num_hiddens, dropout)
        self.blks = nn.Sequential()
        for i in range(num_layers):
            self.blks.add_module("block"+str(i),
                DecoderBlock(key_size, query_size, value_size, num_hiddens,
                             norm_shape, ffn_num_input, ffn_num_hiddens,
                             num_heads, dropout, i))
        self.dense = nn.Linear(num_hiddens, vocab_size)

    def init_state(self, enc_outputs, enc_valid_lens, *args):
        return [enc_outputs, enc_valid_lens, [None] * self.num_layers]

    def forward(self, X, state):
        X = self.pos_encoding(self.embedding(X) * math.sqrt(self.num_hiddens))
        self._attention_weights = [[None] * len(self.blks) for _ in range (2)]
        for i, blk in enumerate(self.blks):
            X, state = blk(X, state)
            # 解码器自注意力权重
            self._attention_weights[0][
                i] = blk.attention1.attention.attention_weights
            # “编码器－解码器”自注意力权重
            self._attention_weights[1][
                i] = blk.attention2.attention.attention_weights
        return self.dense(X), state

    @property
    def attention_weights(self):
        return self._attention_weights

5.2训练

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#训练
num_hiddens, num_layers, dropout, batch_size, num_steps = 32, 2, 0.1, 64, 10
lr, num_epochs, device = 0.005, 200, d2l.try_gpu()
ffn_num_input, ffn_num_hiddens, num_heads = 32, 64, 4
key_size, query_size, value_size = 32, 32, 32
norm_shape = [32]

train_iter,src_vocab,tgt_vocab = d2l.load_data_nmt(batch_size,num_steps)

encoder = TransformerEncoder(
    len(src_vocab),key_size,query_size,value_size,num_hiddens,
    norm_shape,ffn_num_input,ffn_num_hiddens,num_heads,
    num_layers,dropout
)
decoder = TransformerDecoder(
    len(tgt_vocab),key_size,query_size,value_size,num_hiddens,
    norm_shape,ffn_num_input,ffn_num_hiddens,num_heads,
    num_layers,dropout
)
net = d2l.EncoderDecoder(encoder,decoder)
d2l.train_seq2seq(net,train_iter,lr,num_epochs,tgt_vocab,device)

5.3评估训练结果与可视化

​ 训练结束后，用Transformer模型进行翻译任务，并计算其BLEU分数。

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engs = ['go .', "i lost .", 'he\'s calm .', 'i\'m home .']
fras = ['va !', 'j\'ai perdu .', 'il est calme .', 'je suis chez moi .']
for eng, fra in zip(engs, fras):
    translation, dec_attention_weight_seq = d2l.predict_seq2seq(
        net, eng, src_vocab, tgt_vocab, num_steps, device, True)
    print(f'{eng} => {translation}, ',
          f'bleu {d2l.bleu(translation, fra, k=2):.3f}')
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go . => va !,  bleu 1.000
i lost . => je sais .,  bleu 0.000
he's calm . => il est mouillé .,  bleu 0.658
i'm home . => je suis chez moi .,  bleu 1.000

​ 下一步，对于Transformer的注意力权重可视化，编码器的自注意力权重的形状为（编码器层数，注意力头数，查询的数目，“键-值”对的数目）。下面是两层多头注意力的权重（每个注意力头都根据查询、键和值的不同的子空间来表示不同的注意力）

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enc_attention_weights = torch.cat(net.encoder.attention_weights, 0).reshape((num_layers, num_heads,-1, num_steps))
d2l.show_heatmaps(
    enc_attention_weights.cpu(), xlabel='Key positions',
    ylabel='Query positions', titles=['Head %d' % i for i in range(1, 5)],
    figsize=(7, 3.5))

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