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GroupQueryAttention(分组查询注意力机制) 和 KVCache(键值缓存) 是大语言模型中的常见架构，GroupQueryAttention 是注意力机制的变体，通过将查询(Query)分组，每组与相同的键(Key)值(Value)交互，优化计算效率和性能，保持模型对于输入信息有效关注，减少计算资源的消耗，适用于处理大规模数据和复杂任务的场景。KVCache 是缓存机制，用于存储和快速检索键值对(KV)，当模型处理新的输入(Q)时，直接从缓存中读取KV数据，无需重新计算，显著提高模型的推理速度和效率。GQA 与 KVCache 在提升模型性能和优化资源利用方面，都发挥着重要作用，结合使用可以进一步增强模型在实际应用中的表现。

从 MHA 到 GQA，再到 GQA+KVCache，简单实现，参考：

• GQA：从头实现 LLaMA3 网络与推理流程
• KVCache：GPT(Decoder Only) 类模型的 KV Cache 公式与原理

Scaled Dot-Product Attention (缩放点积注意力机制)，也称单头自注意力机制，公式：
$$Attention(Q,K,V)=softmax(\frac{Q{K}^{\top }}{\sqrt{d_k}})V$$

1. MultiHeadAttention

MultiHeadAttention (多头注意力机制)，合计 43 行：

1. __init__ 初始化 (10行)：
   • 输入：heads(头数)、d_model(维度)、dropout (用于 scores)
   • 计算 d_k 每个 Head 的维度，即 $d_{model}=heads\times d_k$
   • 线性层是 QKVO，Dropout 层
2. attention 注意力 (10行)：
   • $q$ 的维度 [bs,h,s,d]，与 $k^{\top }$ 的 [bs,h,d,s]，mm 之后 scores 是 [bs,h,s,s]
   • mask 的维度是 [bs,s,s]，使用 unsqueeze(1)，转换成 [bs,1,s,s]
   • QKV 的计算，额外支持 Dropout
3. forward 推理 (12行)：
   • QKV Linear 转换成 [bs,s,h,dk]，再转换 [bs,h,s,dk]
   • 计算 attn 的 [bs,h,s,dk]
   • 转换 [bs,s,h,dk]，再 contiguous()，再 合并 $h\times d_k=d$
   • 再过 O
4. 测试 (11行)：
   • torch.randn 构建数据
   • Mask 的 torch.tril(torch.ones(bs, s, s))

即：

import math
import torch
import torch.nn.functional as F
from torch import nn
class MultiHeadAttention(nn.Module):"""多头自注意力机制 MultiHeadAttention"""def __init__(self, heads, d_model, dropout=0.1):  # 10行super().__init__()self.d_model = d_modelself.d_k = d_model // headsself.h = headsself.q_linear = nn.Linear(d_model, d_model)self.k_linear = nn.Linear(d_model, d_model)self.v_linear = nn.Linear(d_model, d_model)self.out = nn.Linear(d_model, d_model)self.dropout = nn.Dropout(dropout)@staticmethoddef attention(q, k, v, d_k, mask=None, dropout=None):  # 10行scores = torch.matmul(q, k.transpose(-2, -1)) / math.sqrt(d_k)# 掩盖掉那些为了填补长度增加的单元，使其通过 softmax 计算后为 0if mask is not None:mask = mask.unsqueeze(1)scores = scores.masked_fill(mask == 0, -1e9)scores = F.softmax(scores, dim=-1)if dropout is not None:scores = dropout(scores)output = torch.matmul(scores, v)return outputdef forward(self, q, k, v, mask=None):  # 12行bs = q.size(0)# 进行线性操作划分为成 h 个头k = self.k_linear(k).view(bs, -1, self.h, self.d_k)q = self.q_linear(q).view(bs, -1, self.h, self.d_k)v = self.v_linear(v).view(bs, -1, self.h, self.d_k)# 矩阵转置k = k.transpose(1, 2)  # [bs,h,s,d] = [2, 8, 10, 64]q = q.transpose(1, 2)v = v.transpose(1, 2)# 计算 attentionattn = self.attention(q, k, v, self.d_k, mask, self.dropout)print(f"[Info] attn: {attn.shape}")# 连接多个头并输入到最后的线性层concat = attn.transpose(1, 2).contiguous().view(bs, -1, self.d_model)output = self.out(concat)return output
def main():# 设置超参数bs, s, h, d = 2, 10, 8, 512dropout_rate = 0.1# 创建 MultiHeadAttention 实例attention = MultiHeadAttention(h, d, dropout_rate)# 创建随机输入张量q = torch.randn(bs, s, d)k = torch.randn(bs, s, d)v = torch.randn(bs, s, d)# 可选：创建掩码，因果掩码，上三角矩阵mask = torch.tril(torch.ones(bs, s, s))# 测试无掩码的情况output_no_mask = attention(q, k, v)print("Output shape without mask:", output_no_mask.shape)# 测试有掩码的情况output_with_mask = attention(q, k, v, mask)print("Output shape with mask:", output_with_mask.shape)# 检查输出是否符合预期assert output_no_mask.shape == (bs, s, d), "Output shape is incorrect without mask"assert output_with_mask.shape == (bs, s, d), "Output shape is incorrect with mask"print("Test passed!")
if __name__ == '__main__':main()

2. GroupQueryAttention

GroupQueryAttention (分组查询注意力机制)，相比于 MHA，参考 torch.nn.functional.scaled_dot_product_attention

1. __init__ ：增加参数 kv_heads，即 KV Head 数量，KV 的 Linear 层输出维度(kv_heads * self.d_k)也需要修改。
2. forward：使用 repeat_interleave 扩充 KV 维度，其他相同，增加 3 行。

即：

import math
import torch
import torch.nn.functional as F
from torch import nn
class GroupQueryAttention(nn.Module):"""分组查询注意力机制(Group Query Attention)"""def __init__(self, heads, d_model, kv_heads, dropout=0.1):super().__init__()self.d_model = d_modelself.d_k = d_model // headsself.h = headsself.kv_heads = kv_headsself.q_linear = nn.Linear(d_model, d_model)self.k_linear = nn.Linear(d_model, kv_heads * self.d_k)self.v_linear = nn.Linear(d_model, kv_heads * self.d_k)self.out = nn.Linear(d_model, d_model)self.dropout = nn.Dropout(dropout)@staticmethoddef attention(q, k, v, d_k, mask=None, dropout=None):# [2, 8, 10, 64] x [2, 8, 64, 10] = [2, 8, 10, 10]scores = torch.matmul(q, k.transpose(-2, -1)) / math.sqrt(d_k)# 掩盖掉那些为了填补长度增加的单元，使其通过 softmax 计算后为 0if mask is not None:mask = mask.unsqueeze(1)scores = scores.masked_fill(mask == 0, -1e9)scores = F.softmax(scores, dim=-1)if dropout is not None:scores = dropout(scores)output = torch.matmul(scores, v)return outputdef forward(self, q, k, v, mask=None):bs = q.size(0)# 进行线性操作q = self.q_linear(q).view(bs, -1, self.h, self.d_k)  # [2, 10, 8, 64]k = self.k_linear(k).view(bs, -1, self.kv_heads, self.d_k)  # [2, 10, 4, 64]v = self.v_linear(v).view(bs, -1, self.kv_heads, self.d_k)# 复制键值头以匹配查询头的数量group = self.h // self.kv_headsk = k.repeat_interleave(group, dim=2)  # [2, 10, 4, 64] -> [2, 10, 8, 64]v = v.repeat_interleave(group, dim=2)# 矩阵转置, 将 head 在前k = k.transpose(1, 2)  # [2, 8, 10, 64]q = q.transpose(1, 2)v = v.transpose(1, 2)# 计算 attentionattn = self.attention(q, k, v, self.d_k, mask, self.dropout)# 连接多个头并输入到最后的线性层concat = attn.transpose(1, 2).contiguous().view(bs, -1, self.d_model)output = self.out(concat)return output
def main():# 设置超参数, GQA 8//4=2组bs, s, h, d, kv_heads = 2, 10, 8, 512, 4dropout_rate = 0.1# 创建 MultiHeadAttention 实例attention = GroupQueryAttention(h, d, kv_heads, dropout_rate)# 创建随机输入张量q = torch.randn(bs, s, d)k = torch.randn(bs, s, d)v = torch.randn(bs, s, d)# 可选：创建掩码，因果掩码，上三角矩阵mask = torch.tril(torch.ones(bs, s, s))# 测试无掩码的情况output_no_mask = attention(q, k, v)print("Output shape without mask:", output_no_mask.shape)# 测试有掩码的情况output_with_mask = attention(q, k, v, mask)print("Output shape with mask:", output_with_mask.shape)# 检查输出是否符合预期assert output_no_mask.shape == (bs, s, d), "Output shape is incorrect without mask"assert output_with_mask.shape == (bs, s, d), "Output shape is incorrect with mask"print("Test passed!")
if __name__ == '__main__':main()

3. GQA + KVCache

GroupQueryAttention + KVCache，相比于 GQA，增加 KVCache：

1. forward ：增加参数 kv_cache，合并 [cached_k, new_k]，同时返回 new_kv_cache，用于迭代，增加 5 行。
2. 设置 cur_qkv 与 cur_mask，迭代序列s维度，合计 8 行。

即：

import math
import torch
import torch.nn.functional as F
from torch import nn
class GroupQueryAttention(nn.Module):"""分组查询注意力机制(Group Query Attention)"""def __init__(self, heads, d_model, kv_heads, dropout=0.1):super().__init__()self.d_model = d_modelself.d_k = d_model // headsself.h = headsself.kv_heads = kv_headsself.q_linear = nn.Linear(d_model, d_model)self.k_linear = nn.Linear(d_model, kv_heads * self.d_k)self.v_linear = nn.Linear(d_model, kv_heads * self.d_k)self.out = nn.Linear(d_model, d_model)self.dropout = nn.Dropout(dropout)@staticmethoddef attention(q, k, v, d_k, mask=None, dropout=None):# [2, 8, 1, 64] x [2, 8, 64, 10] = [2, 8, 1, 10]scores = torch.matmul(q, k.transpose(-2, -1)) / math.sqrt(d_k)# 掩盖掉那些为了填补长度增加的单元，使其通过 softmax 计算后为 0if mask is not None:mask = mask.unsqueeze(1)scores = scores.masked_fill(mask == 0, -1e9)scores = F.softmax(scores, dim=-1)if dropout is not None:scores = dropout(scores)output = torch.matmul(scores, v)return outputdef forward(self, q, k, v, mask=None, kv_cache=None):bs = q.size(0)# 进行线性操作q = self.q_linear(q).view(bs, -1, self.h, self.d_k)  # [2, 1, 8, 64]new_k = self.k_linear(k).view(bs, -1, self.kv_heads, self.d_k)  # [2, 1, 4, 64]new_v = self.v_linear(v).view(bs, -1, self.kv_heads, self.d_k)  # [2, 1, 4, 64]# 处理 KV Cacheif kv_cache is not None:cached_k, cached_v = kv_cachenew_k = torch.cat([cached_k, new_k], dim=1)new_v = torch.cat([cached_v, new_v], dim=1)# 复制键值头以匹配查询头的数量group = self.h // self.kv_headsk = new_k.repeat_interleave(group, dim=2)  # [2, 10, 4, 64] -> [2, 10, 8, 64]v = new_v.repeat_interleave(group, dim=2)# 矩阵转置, 将 head 在前# KV Cache 最后1轮: q—>[2, 8, 1, 64] k->[2, 8, 10, 64] v->[2, 8, 10, 64]k = k.transpose(1, 2)  # [2, 8, 10, 64]q = q.transpose(1, 2)v = v.transpose(1, 2)# 计算 attentionattn = self.attention(q, k, v, self.d_k, mask, self.dropout)  # [2, 8, 1, 64]print(f"[Info] attn: {attn.shape}")# 连接多个头并输入到最后的线性层concat = attn.transpose(1, 2).contiguous().view(bs, -1, self.d_model)output = self.out(concat)# 更新 KV Cachenew_kv_cache = (new_k, new_v)  # 当前的 KV 缓存return output, new_kv_cache
def main():# 设置超参数bs, s, h, d, kv_heads = 2, 10, 8, 512, 4dropout_rate = 0.1# 创建 GroupQueryAttention 实例attention = GroupQueryAttention(h, d, kv_heads, dropout_rate)# 创建随机输入张量q = torch.randn(bs, s, d)k = torch.randn(bs, s, d)v = torch.randn(bs, s, d)# 可选：创建掩码，因果掩码，上三角矩阵mask = torch.tril(torch.ones(bs, s, s))# 模拟逐步生成序列，测试 KV Cacheprint("Testing KV Cache...")kv_cache, output = None, Nonefor i in range(s):cur_q = q[:, i:i+1, :]cur_k = k[:, i:i+1, :]cur_v = v[:, i:i+1, :]cur_mask = mask[:, i:i+1, :i+1]   # q是 i:i+1，k是 :i+1output, kv_cache = attention(cur_q, cur_k, cur_v, cur_mask, kv_cache)print(f"Output shape at step {i}:", output.shape)# 检查输出是否符合预期assert output.shape == (bs, 1, d), "Output shape is incorrect when using KV Cache"print("Test passed!")
if __name__ == "__main__":main()