Lang2mol-Diff / src /improved_diffusion /transformer_utils.py
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# coding=utf-8
# Copyright 2018 The Google AI Language Team Authors and The HuggingFace Inc. team.
# Copyright (c) 2018, NVIDIA CORPORATION. All rights reserved.
#
# 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.
"""PyTorch BERT model."""
import math
import os
import warnings
from dataclasses import dataclass
from typing import Optional, Tuple
import torch
import torch.utils.checkpoint
from packaging import version
from torch import nn
from torch.nn import BCEWithLogitsLoss, CrossEntropyLoss, MSELoss
from transformers.activations import ACT2FN
from transformers.file_utils import (
ModelOutput,
add_code_sample_docstrings,
add_start_docstrings,
add_start_docstrings_to_model_forward,
replace_return_docstrings,
)
from transformers.modeling_outputs import (
BaseModelOutputWithPastAndCrossAttentions,
BaseModelOutputWithPoolingAndCrossAttentions,
CausalLMOutputWithCrossAttentions,
MaskedLMOutput,
MultipleChoiceModelOutput,
NextSentencePredictorOutput,
QuestionAnsweringModelOutput,
SequenceClassifierOutput,
TokenClassifierOutput,
)
from transformers.modeling_utils import (
PreTrainedModel,
apply_chunking_to_forward,
find_pruneable_heads_and_indices,
prune_linear_layer,
)
from transformers.utils import logging
from transformers.models.bert.configuration_bert import BertConfig
logger = logging.get_logger(__name__)
_CHECKPOINT_FOR_DOC = "bert-base-uncased"
_CONFIG_FOR_DOC = "BertConfig"
_TOKENIZER_FOR_DOC = "BertTokenizer"
BERT_PRETRAINED_MODEL_ARCHIVE_LIST = [
"bert-base-uncased",
"bert-large-uncased",
"bert-base-cased",
"bert-large-cased",
"bert-base-multilingual-uncased",
"bert-base-multilingual-cased",
"bert-base-chinese",
"bert-base-german-cased",
"bert-large-uncased-whole-word-masking",
"bert-large-cased-whole-word-masking",
"bert-large-uncased-whole-word-masking-finetuned-squad",
"bert-large-cased-whole-word-masking-finetuned-squad",
"bert-base-cased-finetuned-mrpc",
"bert-base-german-dbmdz-cased",
"bert-base-german-dbmdz-uncased",
"cl-tohoku/bert-base-japanese",
"cl-tohoku/bert-base-japanese-whole-word-masking",
"cl-tohoku/bert-base-japanese-char",
"cl-tohoku/bert-base-japanese-char-whole-word-masking",
"TurkuNLP/bert-base-finnish-cased-v1",
"TurkuNLP/bert-base-finnish-uncased-v1",
"wietsedv/bert-base-dutch-cased",
# See all BERT models at https://huggingface.co/models?filter=bert
]
def load_tf_weights_in_bert(model, config, tf_checkpoint_path):
"""Load tf checkpoints in a pytorch model."""
try:
import re
import numpy as np
import tensorflow as tf
except ImportError:
logger.error(
"Loading a TensorFlow model in PyTorch, requires TensorFlow to be installed. Please see "
"https://www.tensorflow.org/install/ for installation instructions."
)
raise
tf_path = os.path.abspath(tf_checkpoint_path)
logger.info(f"Converting TensorFlow checkpoint from {tf_path}")
# Load weights from TF model
init_vars = tf.train.list_variables(tf_path)
names = []
arrays = []
for name, shape in init_vars:
logger.info(f"Loading TF weight {name} with shape {shape}")
array = tf.train.load_variable(tf_path, name)
names.append(name)
arrays.append(array)
for name, array in zip(names, arrays):
name = name.split("/")
# adam_v and adam_m are variables used in AdamWeightDecayOptimizer to calculated m and v
# which are not required for using pretrained model
if any(
n in ["adam_v", "adam_m", "AdamWeightDecayOptimizer", "AdamWeightDecayOptimizer_1", "global_step"]
for n in name
):
logger.info(f"Skipping {'/'.join(name)}")
continue
pointer = model
for m_name in name:
if re.fullmatch(r"[A-Za-z]+_\d+", m_name):
scope_names = re.split(r"_(\d+)", m_name)
else:
scope_names = [m_name]
if scope_names[0] == "kernel" or scope_names[0] == "gamma":
pointer = getattr(pointer, "weight")
elif scope_names[0] == "output_bias" or scope_names[0] == "beta":
pointer = getattr(pointer, "bias")
elif scope_names[0] == "output_weights":
pointer = getattr(pointer, "weight")
elif scope_names[0] == "squad":
pointer = getattr(pointer, "classifier")
else:
try:
pointer = getattr(pointer, scope_names[0])
except AttributeError:
logger.info(f"Skipping {'/'.join(name)}")
continue
if len(scope_names) >= 2:
num = int(scope_names[1])
pointer = pointer[num]
if m_name[-11:] == "_embeddings":
pointer = getattr(pointer, "weight")
elif m_name == "kernel":
array = np.transpose(array)
try:
if pointer.shape != array.shape:
raise ValueError(f"Pointer shape {pointer.shape} and array shape {array.shape} mismatched")
except AssertionError as e:
e.args += (pointer.shape, array.shape)
raise
logger.info(f"Initialize PyTorch weight {name}")
pointer.data = torch.from_numpy(array)
return model
class BertEmbeddings(nn.Module):
"""Construct the embeddings from word, position and token_type embeddings."""
def __init__(self, config):
super().__init__()
self.word_embeddings = nn.Embedding(config.vocab_size, config.hidden_size, padding_idx=config.pad_token_id)
self.position_embeddings = nn.Embedding(config.max_position_embeddings, config.hidden_size)
self.token_type_embeddings = nn.Embedding(config.type_vocab_size, config.hidden_size)
# self.LayerNorm is not snake-cased to stick with TensorFlow model variable name and be able to load
# any TensorFlow checkpoint file
self.LayerNorm = nn.LayerNorm(config.hidden_size, eps=config.layer_norm_eps)
self.dropout = nn.Dropout(config.hidden_dropout_prob)
# position_ids (1, len position emb) is contiguous in memory and exported when serialized
self.position_embedding_type = getattr(config, "position_embedding_type", "absolute")
self.register_buffer("position_ids", torch.arange(config.max_position_embeddings).expand((1, -1)))
if version.parse(torch.__version__) > version.parse("1.6.0"):
self.register_buffer(
"token_type_ids",
torch.zeros(self.position_ids.size(), dtype=torch.long),
persistent=False,
)
def forward(
self, input_ids=None, token_type_ids=None, position_ids=None, inputs_embeds=None, past_key_values_length=0
):
if input_ids is not None:
input_shape = input_ids.size()
else:
input_shape = inputs_embeds.size()[:-1]
seq_length = input_shape[1]
if position_ids is None:
position_ids = self.position_ids[:, past_key_values_length : seq_length + past_key_values_length]
# Setting the token_type_ids to the registered buffer in constructor where it is all zeros, which usually occurs
# when its auto-generated, registered buffer helps users when tracing the model without passing token_type_ids, solves
# issue #5664
if token_type_ids is None:
if hasattr(self, "token_type_ids"):
buffered_token_type_ids = self.token_type_ids[:, :seq_length]
buffered_token_type_ids_expanded = buffered_token_type_ids.expand(input_shape[0], seq_length)
token_type_ids = buffered_token_type_ids_expanded
else:
token_type_ids = torch.zeros(input_shape, dtype=torch.long, device=self.position_ids.device)
if inputs_embeds is None:
inputs_embeds = self.word_embeddings(input_ids)
token_type_embeddings = self.token_type_embeddings(token_type_ids)
embeddings = inputs_embeds + token_type_embeddings
if self.position_embedding_type == "absolute":
position_embeddings = self.position_embeddings(position_ids)
embeddings += position_embeddings
embeddings = self.LayerNorm(embeddings)
embeddings = self.dropout(embeddings)
return embeddings
class BertSelfAttention(nn.Module):
def __init__(self, config, hidden_size, num_attention_heads, attention_head_size, position_embedding_type=None):
super().__init__()
# hidden_size, num_attention_heads, attention_probs_dropout_prob
# if hidden_size % num_attention_heads != 0 and not hasattr(config, "embedding_size"):
# raise ValueError(
# f"The hidden size ({hidden_size}) is not a multiple of the number of attention "
# f"heads ({num_attention_heads})"
# )
self.num_attention_heads = num_attention_heads
self.attention_head_size = attention_head_size
# self.attention_head_size = int(hidden_size / num_attention_heads)
self.all_head_size = self.num_attention_heads * self.attention_head_size
self.query = nn.Linear(hidden_size, self.all_head_size)
self.key = nn.Linear(hidden_size, self.all_head_size)
self.value = nn.Linear(hidden_size, self.all_head_size)
self.dropout = nn.Dropout(config.attention_probs_dropout_prob)
self.position_embedding_type = position_embedding_type or getattr(
config, "position_embedding_type", "absolute"
)
# print(self.position_embedding_type, config.max_position_embeddings)
if self.position_embedding_type == "relative_key" or self.position_embedding_type == "relative_key_query":
self.max_position_embeddings = config.max_position_embeddings
self.distance_embedding = nn.Embedding(2 * config.max_position_embeddings - 1, self.attention_head_size)
self.is_decoder = config.is_decoder
def transpose_for_scores(self, x):
new_x_shape = x.size()[:-1] + (self.num_attention_heads, self.attention_head_size)
x = x.view(*new_x_shape)
# print(x.shape)
return x.permute(0, 2, 1, 3)
def forward(
self,
hidden_states,
attention_mask=None,
head_mask=None,
encoder_hidden_states=None,
encoder_attention_mask=None,
past_key_value=None,
output_attentions=False,
):
mixed_query_layer = self.query(hidden_states)
# If this is instantiated as a cross-attention module, the keys
# and values come from an encoder; the attention mask needs to be
# such that the encoder's padding tokens are not attended to.
is_cross_attention = encoder_hidden_states is not None
if is_cross_attention and past_key_value is not None:
# reuse k,v, cross_attentions
key_layer = past_key_value[0]
value_layer = past_key_value[1]
attention_mask = encoder_attention_mask
elif is_cross_attention:
key_layer = self.transpose_for_scores(self.key(encoder_hidden_states))
value_layer = self.transpose_for_scores(self.value(encoder_hidden_states))
attention_mask = encoder_attention_mask
elif past_key_value is not None:
key_layer = self.transpose_for_scores(self.key(hidden_states))
value_layer = self.transpose_for_scores(self.value(hidden_states))
key_layer = torch.cat([past_key_value[0], key_layer], dim=2)
value_layer = torch.cat([past_key_value[1], value_layer], dim=2)
else:
key_layer = self.transpose_for_scores(self.key(hidden_states))
value_layer = self.transpose_for_scores(self.value(hidden_states))
query_layer = self.transpose_for_scores(mixed_query_layer)
if self.is_decoder:
# if cross_attention save Tuple(torch.Tensor, torch.Tensor) of all cross attention key/value_states.
# Further calls to cross_attention layer can then reuse all cross-attention
# key/value_states (first "if" case)
# if uni-directional self-attention (decoder) save Tuple(torch.Tensor, torch.Tensor) of
# all previous decoder key/value_states. Further calls to uni-directional self-attention
# can concat previous decoder key/value_states to current projected key/value_states (third "elif" case)
# if encoder bi-directional self-attention `past_key_value` is always `None`
past_key_value = (key_layer, value_layer)
# Take the dot product between "query" and "key" to get the raw attention scores.
attention_scores = torch.matmul(query_layer, key_layer.transpose(-1, -2))
if self.position_embedding_type == "relative_key" or self.position_embedding_type == "relative_key_query":
seq_length = hidden_states.size()[1]
position_ids_l = torch.arange(seq_length, dtype=torch.long, device=hidden_states.device).view(-1, 1)
position_ids_r = torch.arange(seq_length, dtype=torch.long, device=hidden_states.device).view(1, -1)
distance = position_ids_l - position_ids_r
positional_embedding = self.distance_embedding(distance + self.max_position_embeddings - 1)
positional_embedding = positional_embedding.to(dtype=query_layer.dtype) # fp16 compatibility
if self.position_embedding_type == "relative_key":
relative_position_scores = torch.einsum("bhld,lrd->bhlr", query_layer, positional_embedding)
attention_scores = attention_scores + relative_position_scores
elif self.position_embedding_type == "relative_key_query":
relative_position_scores_query = torch.einsum("bhld,lrd->bhlr", query_layer, positional_embedding)
relative_position_scores_key = torch.einsum("bhrd,lrd->bhlr", key_layer, positional_embedding)
attention_scores = attention_scores + relative_position_scores_query + relative_position_scores_key
attention_scores = attention_scores / math.sqrt(self.attention_head_size)
if attention_mask is not None:
# Apply the attention mask is (precomputed for all layers in BertModel forward() function)
attention_scores = attention_scores + attention_mask
# Normalize the attention scores to probabilities.
attention_probs = nn.functional.softmax(attention_scores, dim=-1)
# This is actually dropping out entire tokens to attend to, which might
# seem a bit unusual, but is taken from the original Transformer paper.
attention_probs = self.dropout(attention_probs)
# Mask heads if we want to
if head_mask is not None:
attention_probs = attention_probs * head_mask
context_layer = torch.matmul(attention_probs, value_layer)
context_layer = context_layer.permute(0, 2, 1, 3).contiguous()
new_context_layer_shape = context_layer.size()[:-2] + (self.all_head_size,)
context_layer = context_layer.view(*new_context_layer_shape)
# outputs = (context_layer, attention_probs) if output_attentions else (context_layer,)
#
# if self.is_decoder:
# outputs = outputs + (past_key_value,)
return context_layer
class BertOutput(nn.Module):
def __init__(self, config):
super().__init__()
self.dense = nn.Linear(config.intermediate_size, config.hidden_size)
self.LayerNorm = nn.LayerNorm(config.hidden_size, eps=config.layer_norm_eps)
self.dropout = nn.Dropout(config.hidden_dropout_prob)
def forward(self, hidden_states, input_tensor):
hidden_states = self.dense(hidden_states)
hidden_states = self.dropout(hidden_states)
hidden_states = self.LayerNorm(hidden_states + input_tensor)
return hidden_states
class BertSelfOutput(nn.Module):
def __init__(self, config, hidden_size, input_hidden_size):
super().__init__()
self.dense = nn.Linear(hidden_size, hidden_size)
if input_hidden_size != hidden_size:
self.rescale=True
self.dense2 = nn.Linear(input_hidden_size, hidden_size)
else:
self.rescale = False
self.LayerNorm = nn.LayerNorm(hidden_size, eps=config.layer_norm_eps)
self.dropout = nn.Dropout(config.hidden_dropout_prob)
def forward(self, hidden_states, input_tensor):
hidden_states = self.dense(hidden_states)
if self.rescale:
input_tensor2 = self.dense2(input_tensor)
else:
input_tensor2 = input_tensor
hidden_states = self.dropout(hidden_states)
hidden_states = self.LayerNorm(hidden_states + input_tensor2)
return hidden_states
def trans_nd(config, hidden_size, num_attention_heads, attention_head_size):
return BertSelfAttention(config, hidden_size, num_attention_heads, attention_head_size,
position_embedding_type=None)
def layer_norm(hidden_size, ):
# print(f'layer norm, {hidden_size}')
return nn.LayerNorm(hidden_size)
class BertAttention(nn.Module):
def __init__(self, config, hidden_size, num_attention_heads, attention_head_size,
position_embedding_type=None):
super().__init__()
self.self = BertSelfAttention(config, hidden_size, num_attention_heads, attention_head_size,
position_embedding_type=position_embedding_type)
self.output = BertSelfOutput(config, num_attention_heads * attention_head_size, hidden_size)
self.pruned_heads = set()
def prune_heads(self, heads):
if len(heads) == 0:
return
heads, index = find_pruneable_heads_and_indices(
heads, self.self.num_attention_heads, self.self.attention_head_size, self.pruned_heads
)
# Prune linear layers
self.self.query = prune_linear_layer(self.self.query, index)
self.self.key = prune_linear_layer(self.self.key, index)
self.self.value = prune_linear_layer(self.self.value, index)
self.output.dense = prune_linear_layer(self.output.dense, index, dim=1)
# Update hyper params and store pruned heads
self.self.num_attention_heads = self.self.num_attention_heads - len(heads)
self.self.all_head_size = self.self.attention_head_size * self.self.num_attention_heads
self.pruned_heads = self.pruned_heads.union(heads)
def forward(
self,
hidden_states,
attention_mask=None,
head_mask=None,
encoder_hidden_states=None,
encoder_attention_mask=None,
past_key_value=None,
output_attentions=False,
):
self_outputs = self.self(
hidden_states,
attention_mask,
head_mask,
encoder_hidden_states,
encoder_attention_mask,
past_key_value,
output_attentions,
)
attention_output = self.output(self_outputs, hidden_states)
# print(self_outputs.shape, attention_output.shape, 'output of BertAttention')
# outputs = (attention_output,) + self_outputs[1:] # add attentions if we output them
return attention_output