modeling_progen.py

# coding=utf-8
# Copyright 2021 The EleutherAI and HuggingFace Teams. 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 atí
#
#     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.

# Modified forward-pass implementation based on https://github.com/huggingface/transformers/blob/main/src/transformers/models/gptj/modeling_gptj.py

from typing import Tuple

import numpy as np

import torch
import torch.utils.checkpoint
from torch import nn
from torch.nn import CrossEntropyLoss
import torch.nn.functional as F

from transformers.activations import ACT2FN
from transformers.modeling_outputs import (
    BaseModelOutputWithPast,
    CausalLMOutputWithPast,
)
from transformers.modeling_utils import PreTrainedModel
from transformers.utils import logging
from .configuration_progen import ProGenConfig


logger = logging.get_logger(__name__)


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: torch.Tensor):
    x1 = x[:, :, :, ::2]
    x2 = x[:, :, :, 1::2]
    x = torch.stack((-x2, x1), axis=-1)
    return x.flatten(-2)

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.n_positions
        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))     # approx. -inf

        self.attn_dropout = nn.Dropout(config.attn_pdrop)
        self.resid_dropout = nn.Dropout(config.resid_pdrop)

        self.embed_dim = config.embed_dim
        self.num_attention_heads = config.n_head
        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: torch.Tensor, n_head, dim_head) -> torch.Tensor:
        x = x.reshape(x.shape[:-2] + (-1,))                             # (B, T, 8 * E // 8)
        x = x.reshape(x.shape[:-1] + (n_head, dim_head))             # (B, T, n_heads, dim_head)
        return x

    def _merge_heads(self, tensor, num_attention_heads, attn_head_size) -> torch.Tensor:
        """
        Merges attn_head_size dim and num_attn_heads dim into n_positions
        """
        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 = query @ key.transpose(-1, -2)                 # (B, n_heads, T, T)

        attn_weights = attn_weights / self.scale_attn

        # attend only to previous positions
        attn_weights = torch.where(
            causal_mask, attn_weights, self.masked_bias.to(attn_weights.dtype)
        )

        if attention_mask is not None:
            attn_weights = attn_weights + attention_mask

        attn_weights = F.softmax(attn_weights, dim=-1)
        attn_weights = attn_weights.to(value.dtype)
        attn_weights = self.attn_dropout(attn_weights)

        if head_mask is not None:
            attn_weights = attn_weights * head_mask

        attn_output = attn_weights @ value                # (B, n_heads, T, dim_head)

        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)                                         # (B, T, 3 * E)

        mp_num = 8
        qkv_split = qkv.reshape(qkv.shape[:-1] + (mp_num, -1))                     # (B, T, 8, 3 * E // 8)

        query, value, key = torch.split(qkv_split, self.embed_dim // mp_num, dim=-1) # 3 * (B, T, 8, E // 8)

        query = self._split_heads(query, self.num_attention_heads, self.head_dim)  # (B, T, n_heads, dim_head)
        key = self._split_heads(key, self.num_attention_heads, self.head_dim)      # (B, T, n_heads, dim_head)
        value = self._split_heads(value, self.num_attention_heads, self.head_dim)  # (B, T, n_heads, dim_head)
        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: softmax((Q @ K.T) / sqrt(dim_head)) @ V
        attn_output, attn_weights = self._attn(
            query, key, value, attention_mask, head_mask
        )

        attn_output = self._merge_heads(                               # (B, T, E)  
            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.embed_dim

        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.embed_dim
        self.ln_1 = nn.LayerNorm(config.embed_dim, 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)            # (B, T, E)
        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"
    is_parallelizable = False

    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)


class ProGenModel(ProGenPreTrainedModel):
    def __init__(self, config):
        super().__init__(config)
        self.vocab_size_emb = config.vocab_size_emb
        self.embed_dim = config.embed_dim
        self.wte = nn.Embedding(config.vocab_size_emb, 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_positions // config.n_head
        )
        self.init_weights()

    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,
        use_cache=None,
        output_attentions=None,
        output_hidden_states=None,
        return_dict=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)

        hidden_states = inputs_embeds

        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)):
            if output_hidden_states:
                all_hidden_states = all_hidden_states + (hidden_states,)

            if getattr(self.config, "gradient_checkpointing", False) 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],
                )

        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.embed_dim, config.vocab_size_lm_head)
        self.init_weights()

    def prepare_inputs_for_generation(self, input_ids, past=None, **kwargs):
        token_type_ids = kwargs.get("token_type_ids", None)
        # only last token for inputs_ids if past is defined in kwargs
        if past:
            input_ids = input_ids[:, -1].unsqueeze(-1)
            if token_type_ids is not None:
                token_type_ids = token_type_ids[:, -1].unsqueeze(-1)

        attention_mask = kwargs.get("attention_mask", None)
        position_ids = kwargs.get("position_ids", None)

        if attention_mask is not None and position_ids is None:
            # create position_ids on the fly for batch generation
            position_ids = attention_mask.long().cumsum(-1) - 1
            position_ids.masked_fill_(attention_mask == 0, 1)
            if past:
                position_ids = position_ids[:, -1].unsqueeze(-1)
        else:
            position_ids = None
        return {
            "input_ids": input_ids,
            "past_key_values": past,
            "use_cache": kwargs.get("use_cache"),
            "position_ids": position_ids,
            "attention_mask": attention_mask,
            "token_type_ids": token_type_ids,
        }

    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,
        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,
            use_cache=use_cache,
            output_attentions=output_attentions,
            output_hidden_states=output_hidden_states,
            return_dict=return_dict,
        )
        hidden_states = transformer_outputs[0]

        # 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()
            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
        )