# Copyright 2021 AlQuraishi Laboratory # Copyright 2021 DeepMind Technologies Limited # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. from functools import partialmethod import math import torch import torch.nn as nn from alphafold.model.primitives import Linear, Attention from alphafold.utils.tensor_utils import ( chunk_layer, permute_final_dims, flatten_final_dims, ) class TriangleAttention(nn.Module): def __init__(self, c_in, c_hidden, no_heads, starting, chunk_size=4, inf=1e9 ): """ Args: c_in: Input channel dimension c_hidden: Overall hidden channel dimension (not per-head) no_heads: Number of attention heads """ super(TriangleAttention, self).__init__() self.c_in = c_in self.c_hidden = c_hidden self.no_heads = no_heads self.starting = starting self.chunk_size = chunk_size self.inf = inf self.layer_norm = nn.LayerNorm(self.c_in) self.linear = Linear(c_in, self.no_heads, bias=False, init="normal") self.mha = Attention( self.c_in, self.c_in, self.c_in, self.c_hidden, self.no_heads ) def forward(self, x, mask=None): """ Args: x: [*, I, J, C_in] input tensor (e.g. the pair representation) Returns: [*, I, J, C_in] output tensor """ if(mask is None): # [*, I, J] mask = torch.ones( x.shape[:-1], device=x.device, requires_grad=False, ) # Shape annotations assume self.starting. Else, I and J are flipped if(not self.starting): x = x.transpose(-2, -3) mask = mask.transpose(-1, -2) # [*, I, J, C_in] x = self.layer_norm(x) # [*, I, 1, 1, J] mask_bias = (self.inf * (mask - 1))[..., :, None, None, :] # [*, H, I, J] triangle_bias = permute_final_dims(self.linear(x), 2, 0, 1) # [*, 1, H, I, J] triangle_bias = triangle_bias.unsqueeze(-4) # Broadcasting and chunking doesn't really work yet (TODO) # [*, I, H, I, J] i = x.shape[-3] triangle_bias = triangle_bias.expand( (*((-1,) * len(triangle_bias.shape[:-4])), i, -1, -1, -1) ) #print(x.shape) #print(mask_bias.shape) #print(triangle_bias.shape) mha_inputs = { "q_x": x, "k_x": x, "v_x": x, "biases": [mask_bias, triangle_bias], } if(not self.training and self.chunk_size is not None): x = chunk_layer( self.mha, mha_inputs, chunk_size=self.chunk_size, no_batch_dims=len(x.shape[:-2]) ) else: x = self.mha(**mha_inputs) if(not self.starting): x = x.transpose(-2, -3) return x class TriangleAttentionStartingNode(TriangleAttention): """ Implements Algorithm 13. """ __init__ = partialmethod(TriangleAttention.__init__, starting=True) class TriangleAttentionEndingNode(TriangleAttention): """ Implements Algorithm 14. """ __init__ = partialmethod(TriangleAttention.__init__, starting=False) if __name__ == "__main__": c_in = 256 c = 32 no_heads = 4 starting = True tan = TriangleAttention( c_in, c, no_heads, starting ) batch_size = 16 n_res = 256 x = torch.rand((batch_size, n_res, n_res, c_in)) shape_before = x.shape x = tan(x) shape_after = x.shape assert(shape_before == shape_after)