Instructions to use Synthyra/Boltz2 with libraries, inference providers, notebooks, and local apps. Follow these links to get started.
- Libraries
- Transformers
How to use Synthyra/Boltz2 with Transformers:
# Use a pipeline as a high-level helper from transformers import pipeline pipe = pipeline("feature-extraction", model="Synthyra/Boltz2", trust_remote_code=True)# Load model directly from transformers import AutoModel model = AutoModel.from_pretrained("Synthyra/Boltz2", trust_remote_code=True, dtype="auto") - Notebooks
- Google Colab
- Kaggle
Upload vb_layers_pair_averaging.py with huggingface_hub
Browse files- vb_layers_pair_averaging.py +135 -135
vb_layers_pair_averaging.py
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@@ -1,135 +1,135 @@
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import torch
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from torch import Tensor, nn
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from . import vb_layers_initialize as init
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class PairWeightedAveraging(nn.Module):
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"""Pair weighted averaging layer."""
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def __init__(
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self,
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c_m: int,
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c_z: int,
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c_h: int,
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num_heads: int,
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inf: float = 1e6,
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) -> None:
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"""Initialize the pair weighted averaging layer.
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Parameters
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----------
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c_m: int
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The dimension of the input sequence.
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c_z: int
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The dimension of the input pairwise tensor.
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c_h: int
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The dimension of the hidden.
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num_heads: int
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The number of heads.
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inf: float
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The value to use for masking, default 1e6.
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"""
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super().__init__()
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self.c_m = c_m
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self.c_z = c_z
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self.c_h = c_h
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self.num_heads = num_heads
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self.inf = inf
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self.norm_m = nn.LayerNorm(c_m)
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self.norm_z = nn.LayerNorm(c_z)
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self.proj_m = nn.Linear(c_m, c_h * num_heads, bias=False)
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self.proj_g = nn.Linear(c_m, c_h * num_heads, bias=False)
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self.proj_z = nn.Linear(c_z, num_heads, bias=False)
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self.proj_o = nn.Linear(c_h * num_heads, c_m, bias=False)
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init.final_init_(self.proj_o.weight)
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def forward(
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self, m: Tensor, z: Tensor, mask: Tensor, chunk_heads: False = bool
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) -> Tensor:
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"""Forward pass.
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Parameters
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----------
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m : torch.Tensor
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The input sequence tensor (B, S, N, D)
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z : torch.Tensor
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The input pairwise tensor (B, N, N, D)
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mask : torch.Tensor
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The pairwise mask tensor (B, N, N)
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Returns
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-------
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torch.Tensor
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The output sequence tensor (B, S, N, D)
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"""
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# Compute layer norms
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m = self.norm_m(m)
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z = self.norm_z(z)
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if chunk_heads and not self.training:
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# Compute heads sequentially
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o_chunks = []
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for head_idx in range(self.num_heads):
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sliced_weight_proj_m = self.proj_m.weight[
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head_idx * self.c_h : (head_idx + 1) * self.c_h, :
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]
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sliced_weight_proj_g = self.proj_g.weight[
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head_idx * self.c_h : (head_idx + 1) * self.c_h, :
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]
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sliced_weight_proj_z = self.proj_z.weight[head_idx : (head_idx + 1), :]
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sliced_weight_proj_o = self.proj_o.weight[
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:, head_idx * self.c_h : (head_idx + 1) * self.c_h
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]
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# Project input tensors
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v: Tensor = m @ sliced_weight_proj_m.T
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v = v.reshape(*v.shape[:3], 1, self.c_h)
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v = v.permute(0, 3, 1, 2, 4)
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# Compute weights
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b: Tensor = z @ sliced_weight_proj_z.T
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b = b.permute(0, 3, 1, 2)
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b = b + (1 - mask[:, None]) * -self.inf
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w = torch.softmax(b, dim=-1)
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# Compute gating
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g: Tensor = m @ sliced_weight_proj_g.T
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g = g.sigmoid()
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# Compute output
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o = torch.einsum("bhij,bhsjd->bhsid", w, v)
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o = o.permute(0, 2, 3, 1, 4)
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o = o.reshape(*o.shape[:3], 1 * self.c_h)
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o_chunks = g * o
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if head_idx == 0:
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o_out = o_chunks @ sliced_weight_proj_o.T
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else:
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o_out += o_chunks @ sliced_weight_proj_o.T
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return o_out
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else:
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# Project input tensors
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v: Tensor = self.proj_m(m)
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v = v.reshape(*v.shape[:3], self.num_heads, self.c_h)
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v = v.permute(0, 3, 1, 2, 4)
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# Compute weights
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b: Tensor = self.proj_z(z)
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b = b.permute(0, 3, 1, 2)
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b = b + (1 - mask[:, None]) * -self.inf
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w = torch.softmax(b, dim=-1)
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# Compute gating
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g: Tensor = self.proj_g(m)
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g = g.sigmoid()
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# Compute output
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o = torch.einsum("bhij,bhsjd->bhsid", w, v)
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o = o.permute(0, 2, 3, 1, 4)
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o = o.reshape(*o.shape[:3], self.num_heads * self.c_h)
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o = self.proj_o(g * o)
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return o
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import torch
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from torch import Tensor, nn
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from . import vb_layers_initialize as init
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+
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class PairWeightedAveraging(nn.Module):
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"""Pair weighted averaging layer."""
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def __init__(
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self,
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c_m: int,
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+
c_z: int,
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+
c_h: int,
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+
num_heads: int,
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inf: float = 1e6,
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) -> None:
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"""Initialize the pair weighted averaging layer.
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+
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+
Parameters
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+
----------
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| 22 |
+
c_m: int
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| 23 |
+
The dimension of the input sequence.
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| 24 |
+
c_z: int
|
| 25 |
+
The dimension of the input pairwise tensor.
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| 26 |
+
c_h: int
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| 27 |
+
The dimension of the hidden.
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| 28 |
+
num_heads: int
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+
The number of heads.
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+
inf: float
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+
The value to use for masking, default 1e6.
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+
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"""
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super().__init__()
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self.c_m = c_m
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self.c_z = c_z
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self.c_h = c_h
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self.num_heads = num_heads
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self.inf = inf
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+
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self.norm_m = nn.LayerNorm(c_m)
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self.norm_z = nn.LayerNorm(c_z)
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self.proj_m = nn.Linear(c_m, c_h * num_heads, bias=False)
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self.proj_g = nn.Linear(c_m, c_h * num_heads, bias=False)
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self.proj_z = nn.Linear(c_z, num_heads, bias=False)
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self.proj_o = nn.Linear(c_h * num_heads, c_m, bias=False)
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init.final_init_(self.proj_o.weight)
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def forward(
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self, m: Tensor, z: Tensor, mask: Tensor, chunk_heads: False = bool
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) -> Tensor:
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"""Forward pass.
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+
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+
Parameters
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+
----------
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m : torch.Tensor
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+
The input sequence tensor (B, S, N, D)
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+
z : torch.Tensor
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+
The input pairwise tensor (B, N, N, D)
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mask : torch.Tensor
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The pairwise mask tensor (B, N, N)
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Returns
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-------
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torch.Tensor
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The output sequence tensor (B, S, N, D)
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"""
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# Compute layer norms
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m = self.norm_m(m)
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z = self.norm_z(z)
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+
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if chunk_heads and not self.training:
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# Compute heads sequentially
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o_chunks = []
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for head_idx in range(self.num_heads):
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sliced_weight_proj_m = self.proj_m.weight[
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head_idx * self.c_h : (head_idx + 1) * self.c_h, :
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]
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sliced_weight_proj_g = self.proj_g.weight[
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head_idx * self.c_h : (head_idx + 1) * self.c_h, :
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]
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sliced_weight_proj_z = self.proj_z.weight[head_idx : (head_idx + 1), :]
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sliced_weight_proj_o = self.proj_o.weight[
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:, head_idx * self.c_h : (head_idx + 1) * self.c_h
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]
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# Project input tensors
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v: Tensor = m @ sliced_weight_proj_m.T
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v = v.reshape(*v.shape[:3], 1, self.c_h)
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v = v.permute(0, 3, 1, 2, 4)
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# Compute weights
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b: Tensor = z @ sliced_weight_proj_z.T
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b = b.permute(0, 3, 1, 2)
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b = b + (1 - mask[:, None]) * -self.inf
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w = torch.softmax(b, dim=-1)
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# Compute gating
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g: Tensor = m @ sliced_weight_proj_g.T
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g = g.sigmoid()
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# Compute output
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o = torch.einsum("bhij,bhsjd->bhsid", w, v)
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o = o.permute(0, 2, 3, 1, 4)
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o = o.reshape(*o.shape[:3], 1 * self.c_h)
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o_chunks = g * o
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if head_idx == 0:
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o_out = o_chunks @ sliced_weight_proj_o.T
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else:
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o_out += o_chunks @ sliced_weight_proj_o.T
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return o_out
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else:
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# Project input tensors
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v: Tensor = self.proj_m(m)
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v = v.reshape(*v.shape[:3], self.num_heads, self.c_h)
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v = v.permute(0, 3, 1, 2, 4)
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# Compute weights
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b: Tensor = self.proj_z(z)
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b = b.permute(0, 3, 1, 2)
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b = b + (1 - mask[:, None]) * -self.inf
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w = torch.softmax(b, dim=-1)
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# Compute gating
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g: Tensor = self.proj_g(m)
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g = g.sigmoid()
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# Compute output
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o = torch.einsum("bhij,bhsjd->bhsid", w, v)
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o = o.permute(0, 2, 3, 1, 4)
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o = o.reshape(*o.shape[:3], self.num_heads * self.c_h)
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o = self.proj_o(g * o)
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return o
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