MPNN-ProGen2-xlarge-CATH42 / modeling_InstructProGen.py
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from typing import Callable, List, Optional, Tuple, Union
import numpy as np
import torch
import torch.utils.checkpoint
from torch import nn
from torch.nn import CrossEntropyLoss
from transformers.activations import ACT2FN
from transformers.generation.configuration_utils import GenerationConfig
from transformers.generation.logits_process import LogitsProcessorList
from transformers.generation.stopping_criteria import StoppingCriteriaList
from transformers.generation.streamers import BaseStreamer
from transformers.generation.utils import GenerateOutput
from transformers.modeling_outputs import BaseModelOutputWithPast, CausalLMOutputWithPast
from transformers.modeling_utils import PreTrainedModel
from transformers.utils import logging
from transformers.utils.model_parallel_utils import assert_device_map, get_device_map
from .configuration_progen import ProGenConfig
logger = logging.get_logger(__name__)
from .structure import StructureTransformer
def fixed_pos_embedding(x, seq_dim=1, seq_len=None):
dim = x.shape[-1]
if seq_len is None:
seq_len = x.shape[seq_dim]
inv_freq = 1.0 / (10000 ** (torch.arange(0, dim, 2) / dim))
sinusoid_inp = torch.einsum("i , j -> i j", torch.arange(seq_len), inv_freq).to(x.device).float()
return torch.sin(sinusoid_inp), torch.cos(sinusoid_inp)
def rotate_every_two(x):
x1 = x[:, :, :, ::2]
x2 = x[:, :, :, 1::2]
x = torch.stack((-x2, x1), axis=-1)
return x.flatten(-2) # in einsum notation: rearrange(x, '... d j -> ... (d j)')
def apply_rotary_pos_emb(x, sincos, offset=0):
sin, cos = map(lambda t: t[None, offset : x.shape[1] + offset, None, :].repeat_interleave(2, 3), sincos)
# einsum notation for lambda t: repeat(t[offset:x.shape[1]+offset,:], "n d -> () n () (d j)", j=2)
return (x * cos) + (rotate_every_two(x) * sin)
class ProGenAttention(nn.Module):
def __init__(self, config):
super().__init__()
max_positions = config.max_position_embeddings
self.register_buffer(
"bias",
torch.tril(torch.ones((max_positions, max_positions), dtype=torch.bool)).view(
1, 1, max_positions, max_positions
),
)
self.register_buffer("masked_bias", torch.tensor(-1e9))
self.attn_dropout = nn.Dropout(config.attn_pdrop)
self.resid_dropout = nn.Dropout(config.resid_pdrop)
self.embed_dim = config.hidden_size
self.num_attention_heads = config.num_attention_heads
self.head_dim = self.embed_dim // self.num_attention_heads
if self.head_dim * self.num_attention_heads != self.embed_dim:
raise ValueError(
f"embed_dim must be divisible by num_attention_heads (got `embed_dim`: {self.embed_dim} and `num_attention_heads`: {self.num_attention_heads})."
)
self.scale_attn = torch.sqrt(torch.tensor(self.head_dim, dtype=torch.float32)).to(torch.get_default_dtype())
self.qkv_proj = nn.Linear(self.embed_dim, self.embed_dim * 3, bias=False)
self.out_proj = nn.Linear(self.embed_dim, self.embed_dim, bias=False)
self.rotary_dim = None
if config.rotary_dim is not None:
self.rotary_dim = config.rotary_dim
def _split_heads(self, x, n_head, dim_head, mp_num):
reshaped = x.reshape(x.shape[:-1] + (n_head//mp_num, dim_head))
reshaped = reshaped.reshape(x.shape[:-2] + (-1, ) + reshaped.shape[-1:])
return reshaped
def _merge_heads(self, tensor, num_attention_heads, attn_head_size):
"""
Merges attn_head_size dim and num_attn_heads dim into n_ctx
"""
if len(tensor.shape) == 5:
tensor = tensor.permute(0, 1, 3, 2, 4).contiguous()
elif len(tensor.shape) == 4:
tensor = tensor.permute(0, 2, 1, 3).contiguous()
else:
raise ValueError(f"Input tensor rank should be one of [4, 5], but is: {len(tensor.shape)}")
new_shape = tensor.size()[:-2] + (num_attention_heads * attn_head_size,)
return tensor.view(new_shape)
def _attn(
self,
query,
key,
value,
attention_mask=None,
head_mask=None,
):
# compute causal mask from causal mask buffer
query_length, key_length = query.size(-2), key.size(-2)
causal_mask = self.bias[:, :, key_length - query_length : key_length, :key_length]
# Keep the attention weights computation in fp32 to avoid overflow issues
query = query.to(torch.float32)
key = key.to(torch.float32)
attn_weights = torch.matmul(query, key.transpose(-1, -2))
attn_weights = attn_weights / self.scale_attn
attn_weights = torch.where(causal_mask, attn_weights, self.masked_bias.to(attn_weights.dtype))
if attention_mask is not None:
# Apply the attention mask
attn_weights = attn_weights + attention_mask
attn_weights = nn.Softmax(dim=-1)(attn_weights)
attn_weights = attn_weights.to(value.dtype)
attn_weights = self.attn_dropout(attn_weights)
# Mask heads if we want to
if head_mask is not None:
attn_weights = attn_weights * head_mask
attn_output = torch.matmul(attn_weights, value)
return attn_output, attn_weights
def forward(
self,
hidden_states,
attention_mask=None,
layer_past=None,
head_mask=None,
use_cache=False,
output_attentions=False,
):
qkv = self.qkv_proj(hidden_states)
# TODO(enijkamp): factor out number of logical TPU-v3/v4 cores or make forward pass agnostic
# mp_num = 4
mp_num = 8
qkv_split = qkv.reshape(qkv.shape[:-1] + (mp_num, -1))
local_dim = self.head_dim * self.num_attention_heads // mp_num
query, value, key = torch.split(qkv_split, local_dim, dim=-1)
query = self._split_heads(query, self.num_attention_heads, self.head_dim, mp_num=mp_num)
key = self._split_heads(key, self.num_attention_heads, self.head_dim, mp_num=mp_num)
value = self._split_heads(value, self.num_attention_heads, self.head_dim, mp_num=mp_num)
value = value.permute(0, 2, 1, 3)
seq_len = key.shape[1]
offset = 0
if layer_past is not None:
offset = layer_past[0].shape[-2]
seq_len += offset
if self.rotary_dim is not None:
k_rot = key[:, :, :, : self.rotary_dim]
k_pass = key[:, :, :, self.rotary_dim :]
q_rot = query[:, :, :, : self.rotary_dim]
q_pass = query[:, :, :, self.rotary_dim :]
sincos = fixed_pos_embedding(k_rot, 1, seq_len=seq_len)
k_rot = apply_rotary_pos_emb(k_rot, sincos, offset=offset)
q_rot = apply_rotary_pos_emb(q_rot, sincos, offset=offset)
key = torch.cat([k_rot, k_pass], dim=-1)
query = torch.cat([q_rot, q_pass], dim=-1)
else:
sincos = fixed_pos_embedding(key, 1, seq_len=seq_len)
key = apply_rotary_pos_emb(key, sincos, offset=offset)
query = apply_rotary_pos_emb(query, sincos, offset=offset)
key = key.permute(0, 2, 1, 3)
query = query.permute(0, 2, 1, 3)
if layer_past is not None:
past_key = layer_past[0]
past_value = layer_past[1]
key = torch.cat((past_key, key), dim=-2)
value = torch.cat((past_value, value), dim=-2)
if use_cache is True:
present = (key, value)
else:
present = None
# compute self-attention: V x Softmax(QK^T)
attn_output, attn_weights = self._attn(query, key, value, attention_mask, head_mask)
attn_output = self._merge_heads(attn_output, self.num_attention_heads, self.head_dim)
attn_output = self.out_proj(attn_output)
attn_output = self.resid_dropout(attn_output)
outputs = (attn_output, present)
if output_attentions:
outputs += (attn_weights,)
return outputs # a, present, (attentions)
class ProGenMLP(nn.Module):
def __init__(self, intermediate_size, config): # in MLP: intermediate_size= 4 * embed_dim
super().__init__()
embed_dim = config.n_embd
self.fc_in = nn.Linear(embed_dim, intermediate_size)
self.fc_out = nn.Linear(intermediate_size, embed_dim)
self.act = ACT2FN[config.activation_function]
self.dropout = nn.Dropout(config.resid_pdrop)
def forward(self, hidden_states):
hidden_states = self.fc_in(hidden_states)
hidden_states = self.act(hidden_states)
hidden_states = self.fc_out(hidden_states)
hidden_states = self.dropout(hidden_states)
return hidden_states
class ProGenBlock(nn.Module):
def __init__(self, config):
super().__init__()
inner_dim = config.n_inner if config.n_inner is not None else 4 * config.n_embd
self.ln_1 = nn.LayerNorm(config.n_embd, eps=config.layer_norm_epsilon)
self.attn = ProGenAttention(config)
self.mlp = ProGenMLP(inner_dim, config)
def forward(
self,
hidden_states,
layer_past=None,
attention_mask=None,
head_mask=None,
use_cache=False,
output_attentions=False,
):
residual = hidden_states
hidden_states = self.ln_1(hidden_states)
attn_outputs = self.attn(
hidden_states,
layer_past=layer_past,
attention_mask=attention_mask,
head_mask=head_mask,
use_cache=use_cache,
output_attentions=output_attentions,
)
attn_output = attn_outputs[0] # output_attn: a, present, (attentions)
outputs = attn_outputs[1:]
feed_forward_hidden_states = self.mlp(hidden_states)
hidden_states = attn_output + feed_forward_hidden_states + residual
if use_cache:
outputs = (hidden_states,) + outputs
else:
outputs = (hidden_states,) + outputs[1:]
return outputs # hidden_states, present, (attentions)
class ProGenPreTrainedModel(PreTrainedModel):
"""
An abstract class to handle weights initialization and a simple interface for downloading and loading pretrained
models.
"""
config_class = ProGenConfig
base_model_prefix = "transformer"
supports_gradient_checkpointing = True
is_parallelizable = True
def __init__(self, *inputs, **kwargs):
super().__init__(*inputs, **kwargs)
def _init_weights(self, module):
"""Initialize the weights."""
if isinstance(module, (nn.Linear,)):
# Slightly different from Mesh Transformer JAX which uses truncated_normal for initialization
# cf https://github.com/pytorch/pytorch/pull/5617
module.weight.data.normal_(mean=0.0, std=self.config.initializer_range)
if module.bias is not None:
module.bias.data.zero_()
elif isinstance(module, nn.Embedding):
module.weight.data.normal_(mean=0.0, std=self.config.initializer_range)
if module.padding_idx is not None:
module.weight.data[module.padding_idx].zero_()
elif isinstance(module, nn.LayerNorm):
module.bias.data.zero_()
module.weight.data.fill_(1.0)
def _set_gradient_checkpointing(self, module, value=False):
if isinstance(module, ProGenModel):
module.gradient_checkpointing = value
class ProGenModel(ProGenPreTrainedModel):
def __init__(self, config):
super().__init__(config)
self.embed_dim = config.n_embd
self.vocab_size = config.vocab_size
self.wte = nn.Embedding(config.vocab_size, self.embed_dim)
self.drop = nn.Dropout(config.embd_pdrop)
self.h = nn.ModuleList([ProGenBlock(config) for _ in range(config.n_layer)])
self.ln_f = nn.LayerNorm(self.embed_dim, eps=config.layer_norm_epsilon)
self.rotary_dim = min(config.rotary_dim, config.n_ctx // config.num_attention_heads)
self.gradient_checkpointing = False
self.structure = StructureTransformer(**config.structure)
self.init_weights()
# Model parallel
self.model_parallel = False
self.device_map = None
def parallelize(self, device_map=None):
# Check validity of device_map
self.device_map = (
get_device_map(len(self.h), range(torch.cuda.device_count())) if device_map is None else device_map
)
assert_device_map(self.device_map, len(self.h))
self.model_parallel = True
self.first_device = "cpu" if "cpu" in self.device_map.keys() else "cuda:" + str(min(self.device_map.keys()))
self.last_device = "cuda:" + str(max(self.device_map.keys()))
self.wte = self.wte.to(self.first_device)
# Load onto devices
for k, v in self.device_map.items():
for block in v:
cuda_device = "cuda:" + str(k)
self.h[block] = self.h[block].to(cuda_device)
# ln_f to last
self.ln_f = self.ln_f.to(self.last_device)
def deparallelize(self):
self.model_parallel = False
self.device_map = None
self.first_device = "cpu"
self.last_device = "cpu"
self.wte = self.wte.to("cpu")
for index in range(len(self.h)):
self.h[index] = self.h[index].to("cpu")
self.ln_f = self.ln_f.to("cpu")
torch.cuda.empty_cache()
def get_input_embeddings(self):
return self.wte
def set_input_embeddings(self, new_embeddings):
self.wte = new_embeddings
def forward(
self,
input_ids=None,
past_key_values=None,
attention_mask=None,
token_type_ids=None,
position_ids=None,
head_mask=None,
inputs_embeds=None,
query_embeds=None,
use_cache=None,
output_attentions=None,
output_hidden_states=None,
return_dict=None,
):
if past_key_values is None:
# structure encode will check if input_ids contains valid
structure_embs = self.structure.encode(input_ids)
if structure_embs is not None:
input_ids = input_ids[:, self.structure.n_queries:]
else:
structure_embs = None
output_attentions = output_attentions if output_attentions is not None else self.config.output_attentions
output_hidden_states = (
output_hidden_states if output_hidden_states is not None else self.config.output_hidden_states
)
use_cache = use_cache if use_cache is not None else self.config.use_cache
return_dict = return_dict if return_dict is not None else self.config.use_return_dict
if input_ids is not None and inputs_embeds is not None:
raise ValueError("You cannot specify both input_ids and inputs_embeds at the same time")
elif input_ids is not None:
input_shape = input_ids.size()
input_ids = input_ids.view(-1, input_shape[-1])
batch_size = input_ids.shape[0]
elif inputs_embeds is not None:
input_shape = inputs_embeds.size()[:-1]
batch_size = inputs_embeds.shape[0]
else:
raise ValueError("You have to specify either input_ids or inputs_embeds")
device = input_ids.device if input_ids is not None else inputs_embeds.device
# if token_type_ids is not None:
# token_type_ids = token_type_ids.view(-1, input_shape[-1])
if position_ids is not None:
position_ids = position_ids.view(-1, input_shape[-1])
if past_key_values is None:
past_length = 0
past_key_values = tuple([None] * len(self.h))
else:
past_length = past_key_values[0][0].size(-2)
if position_ids is None:
position_ids = torch.arange(past_length, input_shape[-1] + past_length, dtype=torch.long, device=device)
position_ids = position_ids.unsqueeze(0).view(-1, input_shape[-1])
# Attention mask.
if attention_mask is not None:
assert batch_size > 0, "batch_size has to be defined and > 0"
attention_mask = attention_mask.view(batch_size, -1)
# We create a 3D attention mask from a 2D tensor mask.
# Sizes are [batch_size, 1, 1, to_seq_length]
# So we can broadcast to [batch_size, num_heads, from_seq_length, to_seq_length]
# this attention mask is more simple than the triangular masking of causal attention
# used in OpenAI GPT, we just need to prepare the broadcast dimension here.
attention_mask = attention_mask[:, None, None, :]
# Since attention_mask is 1.0 for positions we want to attend and 0.0 for
# masked positions, this operation will create a tensor which is 0.0 for
# positions we want to attend and -10000.0 for masked positions.
# Since we are adding it to the raw scores before the softmax, this is
# effectively the same as removing these entirely.
attention_mask = attention_mask.to(dtype=self.dtype) # fp16 compatibility
attention_mask = (1.0 - attention_mask) * -10000.0
# Prepare head mask if needed
# 1.0 in head_mask indicate we keep the head
# attention_probs has shape bsz x num_attention_heads x N x N
# head_mask has shape n_layer x batch x num_attention_heads x N x N
head_mask = self.get_head_mask(head_mask, self.config.n_layer)
if inputs_embeds is None:
inputs_embeds = self.wte(input_ids)
if query_embeds is not None:
inputs_embeds = torch.cat([query_embeds, inputs_embeds], dim=1)
input_shape = inputs_embeds.size()[:-1]
if structure_embs is not None:
inputs_embeds = torch.cat([structure_embs, inputs_embeds], dim=1)
input_shape = inputs_embeds.size()[:-1]
hidden_states = inputs_embeds
# disable token_type_ids
# if token_type_ids is not None:
# token_type_embeds = self.wte(token_type_ids)
# hidden_states = hidden_states + token_type_embeds
hidden_states = self.drop(hidden_states)
output_shape = input_shape + (hidden_states.size(-1),)
presents = () if use_cache else None
all_self_attentions = () if output_attentions else None
all_hidden_states = () if output_hidden_states else None
for i, (block, layer_past) in enumerate(zip(self.h, past_key_values)):
# Model parallel
if self.model_parallel:
torch.cuda.set_device(hidden_states.device)
# Ensure layer_past is on same device as hidden_states (might not be correct)
if layer_past is not None:
layer_past = tuple(past_state.to(hidden_states.device) for past_state in layer_past)
# Ensure that attention_mask is always on the same device as hidden_states
if attention_mask is not None:
attention_mask = attention_mask.to(hidden_states.device)
if isinstance(head_mask, torch.Tensor):
head_mask = head_mask.to(hidden_states.device)
if output_hidden_states:
all_hidden_states = all_hidden_states + (hidden_states,)
if self.gradient_checkpointing and self.training:
if use_cache:
# logger.warning(
# "`use_cache=True` is incompatible with `config.gradient_checkpointing=True`. Setting "
# "`use_cache=False`..."
# )
use_cache = False
def create_custom_forward(module):
def custom_forward(*inputs):
# None for past_key_value
return module(*inputs, use_cache, output_attentions)
return custom_forward
outputs = torch.utils.checkpoint.checkpoint(
create_custom_forward(block),
hidden_states,
None,
attention_mask,
head_mask[i],
)
else:
outputs = block(
hidden_states,
layer_past=layer_past,
attention_mask=attention_mask,
head_mask=head_mask[i],
use_cache=use_cache,
output_attentions=output_attentions,
)
hidden_states = outputs[0]
if use_cache is True:
presents = presents + (outputs[1],)
if output_attentions:
all_self_attentions = all_self_attentions + (outputs[2 if use_cache else 1],)
# Model Parallel: If it's the last layer for that device, put things on the next device
if self.model_parallel:
for k, v in self.device_map.items():
if i == v[-1] and "cuda:" + str(k) != self.last_device:
hidden_states = hidden_states.to("cuda:" + str(k + 1))
hidden_states = self.ln_f(hidden_states)
hidden_states = hidden_states.view(*output_shape)
# Add last hidden state
if output_hidden_states:
all_hidden_states = all_hidden_states + (hidden_states,)
if not return_dict:
return tuple(v for v in [hidden_states, presents, all_hidden_states, all_self_attentions] if v is not None)
return BaseModelOutputWithPast(
last_hidden_state=hidden_states,
past_key_values=presents,
hidden_states=all_hidden_states,
attentions=all_self_attentions,
)
class ProGenForCausalLM(ProGenPreTrainedModel):
_keys_to_ignore_on_load_missing = [r"h\.\d+\.attn\.masked_bias", r"h\.\d+\.attn\.bias", r"lm_head\.weight"]
def __init__(self, config):
super().__init__(config)
self.transformer = ProGenModel(config)
self.lm_head = nn.Linear(config.n_embd, config.vocab_size)
self.init_weights()
# Model parallel
self.model_parallel = False
self.device_map = None
def parallelize(self, device_map=None):
self.device_map = (
get_device_map(len(self.transformer.h), range(torch.cuda.device_count()))
if device_map is None
else device_map
)
assert_device_map(self.device_map, len(self.transformer.h))
self.transformer.parallelize(self.device_map)
self.lm_head = self.lm_head.to(self.transformer.first_device)
self.model_parallel = True
def deparallelize(self):
self.transformer.deparallelize()
self.transformer = self.transformer.to("cpu")
self.lm_head = self.lm_head.to("cpu")
self.model_parallel = False
torch.cuda.empty_cache()
def get_output_embeddings(self):
return self.lm_head
def set_output_embeddings(self, new_embeddings):
self.lm_head = new_embeddings
def prepare_inputs_for_generation(
self, input_ids, past_key_values=None, attention_mask=None, inputs_embeds=None, **kwargs
):
if past_key_values:
input_ids = input_ids[:, -1:]
# if `inputs_embeds` are passed, we only want to use them in the 1st generation step
if inputs_embeds is not None and past_key_values is None:
model_inputs = {"inputs_embeds": inputs_embeds}
else:
model_inputs = {"input_ids": input_ids}
model_inputs.update(
{
"past_key_values": past_key_values,
"use_cache": kwargs.get("use_cache"),
"attention_mask": attention_mask,
}
)
return model_inputs
def forward(
self,
input_ids=None,
past_key_values=None,
attention_mask=None,
token_type_ids=None,
position_ids=None,
head_mask=None,
inputs_embeds=None,
labels=None,
use_cache=None,
query_embeds = None,
output_attentions=None,
output_hidden_states=None,
return_dict=None,
):
r"""
labels (:obj:`torch.LongTensor` of shape :obj:`(batch_size, sequence_length)`, `optional`):
Labels for language modeling. Note that the labels **are shifted** inside the model, i.e. you can set
``labels = input_ids`` Indices are selected in ``[-100, 0, ..., config.vocab_size]`` All labels set to
``-100`` are ignored (masked), the loss is only computed for labels in ``[0, ..., config.vocab_size]``
"""
return_dict = return_dict if return_dict is not None else self.config.use_return_dict
transformer_outputs = self.transformer(
input_ids,
past_key_values=past_key_values,
attention_mask=attention_mask,
token_type_ids=token_type_ids,
position_ids=position_ids,
head_mask=head_mask,
inputs_embeds=inputs_embeds,
query_embeds=query_embeds,
use_cache=use_cache,
output_attentions=output_attentions,
output_hidden_states=output_hidden_states,
return_dict=return_dict,
)
hidden_states = transformer_outputs[0]
# Set device for model parallelism
if self.model_parallel:
torch.cuda.set_device(self.transformer.first_device)
hidden_states = hidden_states.to(self.lm_head.weight.device)
# make sure sampling in fp16 works correctly and
# compute loss in fp32 to match with mesh-tf version
# https://github.com/EleutherAI/gpt-neo/blob/89ce74164da2fb16179106f54e2269b5da8db333/models/gpt2/gpt2.py#L179
lm_logits = self.lm_head(hidden_states).to(torch.float32)
loss = None
if labels is not None:
# Shift so that tokens < n predict n
shift_logits = lm_logits[..., :-1, :].contiguous()
shift_labels = labels[..., 1:].contiguous()
# Flatten the tokens
loss_fct = CrossEntropyLoss()
loss = loss_fct(shift_logits.view(-1, shift_logits.size(-1)), shift_labels.view(-1))
loss = loss.to(hidden_states.dtype)
if not return_dict:
output = (lm_logits,) + transformer_outputs[1:]
return ((loss,) + output) if loss is not None else output
return CausalLMOutputWithPast(
loss=loss,
logits=lm_logits,
past_key_values=transformer_outputs.past_key_values,
hidden_states=transformer_outputs.hidden_states,
attentions=transformer_outputs.attentions,
)
@staticmethod
def _reorder_cache(past: Tuple[Tuple[torch.Tensor]], beam_idx: torch.Tensor) -> Tuple[Tuple[torch.Tensor]]:
"""
This function is used to re-order the :obj:`past_key_values` cache if
:meth:`~transformers.PretrainedModel.beam_search` or :meth:`~transformers.PretrainedModel.beam_sample` is
called. This is required to match :obj:`past_key_values` with the correct beam_idx at every generation step.
"""
return tuple(
tuple(past_state.index_select(0, beam_idx.to(past_state.device)) for past_state in layer_past)
for layer_past in past
)
# def generate(self, inputs: Tensor | None = None, generation_config: GenerationConfig | None = None, logits_processor: LogitsProcessorList | None = None, stopping_criteria: StoppingCriteriaList | None = None, prefix_allowed_tokens_fn: Callable[[int, Tensor], List[int]] | None = None, synced_gpus: bool | None = None, assistant_model: PreTrainedModel | None = None, streamer: BaseStreamer | None = None, negative_prompt_ids: Tensor | None = None, negative_prompt_attention_mask: Tensor | None = None, **kwargs) -> GenerateOutput | LongTensor:
# return super().generate(inputs, generation_config, logits_processor, stopping_criteria, prefix_allowed_tokens_fn, synced_gpus, assistant_model, streamer, negative_prompt_ids, negative_prompt_attention_mask, **kwargs)