improved_diffusion.py

# Adapted from https://github.com/openai/improved-diffusion

from abc import abstractmethod

import math

import numpy as np
import torch as th
import torch.nn as nn
import torch.nn.functional as F


def convert_module_to_f16(l):  # noqa: E741
    """
    Convert primitive modules to float16.
    """
    if isinstance(l, (nn.Conv1d, nn.Conv2d, nn.Conv3d)):
        l.weight.data = l.weight.data.half()
        l.bias.data = l.bias.data.half()


def convert_module_to_f32(l):  # noqa: E741
    """
    Convert primitive modules to float32, undoing convert_module_to_f16().
    """
    if isinstance(l, (nn.Conv1d, nn.Conv2d, nn.Conv3d)):
        l.weight.data = l.weight.data.float()
        l.bias.data = l.bias.data.float()


class GroupNorm32(nn.GroupNorm):
    def forward(self, x):
        return super().forward(x.float()).type(x.dtype)


# PyTorch 1.7 has SiLU, but we support PyTorch 1.5.
class SiLU(nn.Module):
    def forward(self, x):
        return x * th.sigmoid(x)


def conv_nd(dims, *args, **kwargs):
    """
    Create a 1D, 2D, or 3D convolution module.
    """
    if dims == 1:
        return nn.Conv1d(*args, **kwargs)
    elif dims == 2:
        return nn.Conv2d(*args, **kwargs)
    elif dims == 3:
        return nn.Conv3d(*args, **kwargs)
    raise ValueError(f"unsupported dimensions: {dims}")


def linear(*args, **kwargs):
    """
    Create a linear module.
    """
    return nn.Linear(*args, **kwargs)


def avg_pool_nd(dims, *args, **kwargs):
    """
    Create a 1D, 2D, or 3D average pooling module.
    """
    if dims == 1:
        return nn.AvgPool1d(*args, **kwargs)
    elif dims == 2:
        return nn.AvgPool2d(*args, **kwargs)
    elif dims == 3:
        return nn.AvgPool3d(*args, **kwargs)
    raise ValueError(f"unsupported dimensions: {dims}")


def zero_module(module):
    """
    Zero out the parameters of a module and return it.
    """
    for p in module.parameters():
        p.detach().zero_()
    return module


def normalization(channels):
    """
    Make a standard normalization layer.

    :param channels: number of input channels.
    :return: an nn.Module for normalization.
    """
    return GroupNorm32(32, channels)


def timestep_embedding(timesteps, dim, max_period=10000):
    """
    Create sinusoidal timestep embeddings.

    :param timesteps: a 1-D Tensor of N indices, one per batch element.
                      These may be fractional.
    :param dim: the dimension of the output.
    :param max_period: controls the minimum frequency of the embeddings.
    :return: an [N x dim] Tensor of positional embeddings.
    """
    half = dim // 2
    freqs = th.exp(
        -math.log(max_period) * th.arange(start=0, end=half, dtype=th.float32) / half
    ).to(device=timesteps.device)
    args = timesteps[:, None].float() * freqs[None]
    embedding = th.cat([th.cos(args), th.sin(args)], dim=-1)
    if dim % 2:
        embedding = th.cat([embedding, th.zeros_like(embedding[:, :1])], dim=-1)
    return embedding


def checkpoint(func, inputs, params, flag):
    """
    Evaluate a function without caching intermediate activations, allowing for
    reduced memory at the expense of extra compute in the backward pass.

    :param func: the function to evaluate.
    :param inputs: the argument sequence to pass to `func`.
    :param params: a sequence of parameters `func` depends on but does not
                   explicitly take as arguments.
    :param flag: if False, disable gradient checkpointing.
    """
    if flag:
        args = tuple(inputs) + tuple(params)
        return CheckpointFunction.apply(func, len(inputs), *args)
    else:
        return func(*inputs)


class CheckpointFunction(th.autograd.Function):
    @staticmethod
    def forward(ctx, run_function, length, *args):
        ctx.run_function = run_function
        ctx.input_tensors = list(args[:length])
        ctx.input_params = list(args[length:])
        with th.no_grad():
            output_tensors = ctx.run_function(*ctx.input_tensors)
        return output_tensors

    @staticmethod
    def backward(ctx, *output_grads):
        ctx.input_tensors = [x.detach().requires_grad_(True) for x in ctx.input_tensors]
        with th.enable_grad():
            # Fixes a bug where the first op in run_function modifies the
            # Tensor storage in place, which is not allowed for detach()'d
            # Tensors.
            shallow_copies = [x.view_as(x) for x in ctx.input_tensors]
            output_tensors = ctx.run_function(*shallow_copies)
        input_grads = th.autograd.grad(
            output_tensors,
            ctx.input_tensors + ctx.input_params,
            output_grads,
            allow_unused=True,
        )
        del ctx.input_tensors
        del ctx.input_params
        del output_tensors
        return (None, None) + input_grads


class TimestepBlock(nn.Module):
    """
    Any module where forward() takes timestep embeddings as a second argument.
    """

    @abstractmethod
    def forward(self, x, emb):
        """
        Apply the module to `x` given `emb` timestep embeddings.
        """


class TimestepEmbedSequential(nn.Sequential, TimestepBlock):
    """
    A sequential module that passes timestep embeddings to the children that
    support it as an extra input.
    """

    def forward(self, x, emb):
        for layer in self:
            if isinstance(layer, TimestepBlock):
                x = layer(x, emb)
            else:
                x = layer(x)
        return x


class Upsample(nn.Module):
    """
    An upsampling layer with an optional convolution.

    :param channels: channels in the inputs and outputs.
    :param use_conv: a bool determining if a convolution is applied.
    :param dims: determines if the signal is 1D, 2D, or 3D. If 3D, then
                 upsampling occurs in the inner-two dimensions.
    """

    def __init__(self, channels, use_conv, dims=2):
        super().__init__()
        self.channels = channels
        self.use_conv = use_conv
        self.dims = dims
        if use_conv:
            self.conv = conv_nd(dims, channels, channels, 3, padding=1)

    def forward(self, x):
        assert x.shape[1] == self.channels
        if self.dims == 3:
            x = F.interpolate(
                x, (x.shape[2], x.shape[3] * 2, x.shape[4] * 2), mode="nearest"
            )
        else:
            x = F.interpolate(x, scale_factor=2, mode="nearest")
        if self.use_conv:
            x = self.conv(x)
        return x


class Downsample(nn.Module):
    """
    A downsampling layer with an optional convolution.

    :param channels: channels in the inputs and outputs.
    :param use_conv: a bool determining if a convolution is applied.
    :param dims: determines if the signal is 1D, 2D, or 3D. If 3D, then
                 downsampling occurs in the inner-two dimensions.
    """

    def __init__(self, channels, use_conv, dims=2):
        super().__init__()
        self.channels = channels
        self.use_conv = use_conv
        self.dims = dims
        stride = 2 if dims != 3 else (1, 2, 2)
        if use_conv:
            self.op = conv_nd(dims, channels, channels, 3, stride=stride, padding=1)
        else:
            self.op = avg_pool_nd(stride)

    def forward(self, x):
        assert x.shape[1] == self.channels
        return self.op(x)


class ResBlock(TimestepBlock):
    """
    A residual block that can optionally change the number of channels.

    :param channels: the number of input channels.
    :param emb_channels: the number of timestep embedding channels.
    :param dropout: the rate of dropout.
    :param out_channels: if specified, the number of out channels.
    :param use_conv: if True and out_channels is specified, use a spatial
        convolution instead of a smaller 1x1 convolution to change the
        channels in the skip connection.
    :param dims: determines if the signal is 1D, 2D, or 3D.
    :param use_checkpoint: if True, use gradient checkpointing on this module.
    """

    def __init__(
        self,
        channels,
        emb_channels,
        dropout,
        out_channels=None,
        use_conv=False,
        use_scale_shift_norm=False,
        dims=2,
        use_checkpoint=False,
    ):
        super().__init__()
        self.channels = channels
        self.emb_channels = emb_channels
        self.dropout = dropout
        self.out_channels = out_channels or channels
        self.use_conv = use_conv
        self.use_checkpoint = use_checkpoint
        self.use_scale_shift_norm = use_scale_shift_norm

        self.in_layers = nn.Sequential(
            normalization(channels),
            SiLU(),
            conv_nd(dims, channels, self.out_channels, 3, padding=1),
        )
        self.emb_layers = nn.Sequential(
            SiLU(),
            linear(
                emb_channels,
                2 * self.out_channels if use_scale_shift_norm else self.out_channels,
            ),
        )
        self.out_layers = nn.Sequential(
            normalization(self.out_channels),
            SiLU(),
            nn.Dropout(p=dropout),
            zero_module(
                conv_nd(dims, self.out_channels, self.out_channels, 3, padding=1)
            ),
        )

        if self.out_channels == channels:
            self.skip_connection = nn.Identity()
        elif use_conv:
            self.skip_connection = conv_nd(
                dims, channels, self.out_channels, 3, padding=1
            )
        else:
            self.skip_connection = conv_nd(dims, channels, self.out_channels, 1)

    def forward(self, x, emb):
        """
        Apply the block to a Tensor, conditioned on a timestep embedding.

        :param x: an [N x C x ...] Tensor of features.
        :param emb: an [N x emb_channels] Tensor of timestep embeddings.
        :return: an [N x C x ...] Tensor of outputs.
        """
        return checkpoint(
            self._forward, (x, emb), self.parameters(), self.use_checkpoint
        )

    def _forward(self, x, emb):
        h = self.in_layers(x)
        emb_out = self.emb_layers(emb).type(h.dtype)
        while len(emb_out.shape) < len(h.shape):
            emb_out = emb_out[..., None]
        if self.use_scale_shift_norm:
            out_norm, out_rest = self.out_layers[0], self.out_layers[1:]
            scale, shift = th.chunk(emb_out, 2, dim=1)
            h = out_norm(h) * (1 + scale) + shift
            h = out_rest(h)
        else:
            h = h + emb_out
            h = self.out_layers(h)
        return self.skip_connection(x) + h


class AttentionBlock(nn.Module):
    """
    An attention block that allows spatial positions to attend to each other.

    Originally ported from here, but adapted to the N-d case.
    https://github.com/hojonathanho/diffusion/blob/1e0dceb3b3495bbe19116a5e1b3596cd0706c543/diffusion_tf/models/unet.py#L66.
    """

    def __init__(self, channels, num_heads=1, use_checkpoint=False):
        super().__init__()
        self.channels = channels
        self.num_heads = num_heads
        self.use_checkpoint = use_checkpoint

        self.norm = normalization(channels)
        self.qkv = conv_nd(1, channels, channels * 3, 1)
        self.attention = QKVAttention()
        self.proj_out = zero_module(conv_nd(1, channels, channels, 1))

    def forward(self, x):
        return checkpoint(self._forward, (x,), self.parameters(), self.use_checkpoint)

    def _forward(self, x):
        b, c, *spatial = x.shape
        x = x.reshape(b, c, -1)
        qkv = self.qkv(self.norm(x))
        qkv = qkv.reshape(b * self.num_heads, -1, qkv.shape[2])
        h = self.attention(qkv)
        h = h.reshape(b, -1, h.shape[-1])
        h = self.proj_out(h)
        return (x + h).reshape(b, c, *spatial)


class QKVAttention(nn.Module):
    """
    A module which performs QKV attention.
    """

    def forward(self, qkv):
        """
        Apply QKV attention.

        :param qkv: an [N x (C * 3) x T] tensor of Qs, Ks, and Vs.
        :return: an [N x C x T] tensor after attention.
        """
        ch = qkv.shape[1] // 3
        q, k, v = th.split(qkv, ch, dim=1)
        scale = 1 / math.sqrt(math.sqrt(ch))
        weight = th.einsum(
            "bct,bcs->bts", q * scale, k * scale
        )  # More stable with f16 than dividing afterwards
        weight = th.softmax(weight.float(), dim=-1).type(weight.dtype)
        return th.einsum("bts,bcs->bct", weight, v)

    @staticmethod
    def count_flops(model, _x, y):
        """
        A counter for the `thop` package to count the operations in an
        attention operation.

        Meant to be used like:

            macs, params = thop.profile(
                model,
                inputs=(inputs, timestamps),
                custom_ops={QKVAttention: QKVAttention.count_flops},
            )

        """
        b, c, *spatial = y[0].shape
        num_spatial = int(np.prod(spatial))
        # We perform two matmuls with the same number of ops.
        # The first computes the weight matrix, the second computes
        # the combination of the value vectors.
        matmul_ops = 2 * b * (num_spatial ** 2) * c
        model.total_ops += th.DoubleTensor([matmul_ops])


class UNetModel(nn.Module):
    """
    The full UNet model with attention and timestep embedding.

    :param in_channels: channels in the input Tensor.
    :param model_channels: base channel count for the model.
    :param out_channels: channels in the output Tensor.
    :param num_res_blocks: number of residual blocks per downsample.
    :param attention_resolutions: a collection of downsample rates at which
        attention will take place. May be a set, list, or tuple.
        For example, if this contains 4, then at 4x downsampling, attention
        will be used.
    :param dropout: the dropout probability.
    :param channel_mult: channel multiplier for each level of the UNet.
    :param conv_resample: if True, use learned convolutions for upsampling and
        downsampling.
    :param dims: determines if the signal is 1D, 2D, or 3D.
    :param num_classes: if specified (as an int), then this model will be
        class-conditional with `num_classes` classes.
    :param use_checkpoint: use gradient checkpointing to reduce memory usage.
    :param num_heads: the number of attention heads in each attention layer.
    """

    def __init__(
        self,
        in_channels,
        model_channels,
        out_channels,
        num_res_blocks,
        attention_resolutions,
        dropout=0,
        channel_mult=(1, 2, 4, 8),
        conv_resample=True,
        dims=2,
        num_classes=None,
        use_checkpoint=False,
        num_heads=1,
        num_heads_upsample=-1,
        use_scale_shift_norm=False,
    ):
        super().__init__()

        if num_heads_upsample == -1:
            num_heads_upsample = num_heads

        self.in_channels = in_channels
        self.model_channels = model_channels
        self.out_channels = out_channels
        self.num_res_blocks = num_res_blocks
        self.attention_resolutions = attention_resolutions
        self.dropout = dropout
        self.channel_mult = channel_mult
        self.conv_resample = conv_resample
        self.num_classes = num_classes
        self.use_checkpoint = use_checkpoint
        self.num_heads = num_heads
        self.num_heads_upsample = num_heads_upsample

        time_embed_dim = model_channels * 4
        self.time_embed = nn.Sequential(
            linear(model_channels, time_embed_dim),
            SiLU(),
            linear(time_embed_dim, time_embed_dim),
        )

        if self.num_classes is not None:
            self.label_emb = nn.Embedding(num_classes, time_embed_dim)

        self.input_blocks = nn.ModuleList(
            [
                TimestepEmbedSequential(
                    conv_nd(dims, in_channels, model_channels, 3, padding=1)
                )
            ]
        )
        input_block_chans = [model_channels]
        ch = model_channels
        ds = 1
        for level, mult in enumerate(channel_mult):
            for _ in range(num_res_blocks):
                layers = [
                    ResBlock(
                        ch,
                        time_embed_dim,
                        dropout,
                        out_channels=mult * model_channels,
                        dims=dims,
                        use_checkpoint=use_checkpoint,
                        use_scale_shift_norm=use_scale_shift_norm,
                    )
                ]
                ch = mult * model_channels
                if ds in attention_resolutions:
                    layers.append(
                        AttentionBlock(
                            ch, use_checkpoint=use_checkpoint, num_heads=num_heads
                        )
                    )
                self.input_blocks.append(TimestepEmbedSequential(*layers))
                input_block_chans.append(ch)
            if level != len(channel_mult) - 1:
                self.input_blocks.append(
                    TimestepEmbedSequential(Downsample(ch, conv_resample, dims=dims))
                )
                input_block_chans.append(ch)
                ds *= 2

        self.middle_block = TimestepEmbedSequential(
            ResBlock(
                ch,
                time_embed_dim,
                dropout,
                dims=dims,
                use_checkpoint=use_checkpoint,
                use_scale_shift_norm=use_scale_shift_norm,
            ),
            AttentionBlock(ch, use_checkpoint=use_checkpoint, num_heads=num_heads),
            ResBlock(
                ch,
                time_embed_dim,
                dropout,
                dims=dims,
                use_checkpoint=use_checkpoint,
                use_scale_shift_norm=use_scale_shift_norm,
            ),
        )

        self.output_blocks = nn.ModuleList([])
        for level, mult in list(enumerate(channel_mult))[::-1]:
            for i in range(num_res_blocks + 1):
                layers = [
                    ResBlock(
                        ch + input_block_chans.pop(),
                        time_embed_dim,
                        dropout,
                        out_channels=model_channels * mult,
                        dims=dims,
                        use_checkpoint=use_checkpoint,
                        use_scale_shift_norm=use_scale_shift_norm,
                    )
                ]
                ch = model_channels * mult
                if ds in attention_resolutions:
                    layers.append(
                        AttentionBlock(
                            ch,
                            use_checkpoint=use_checkpoint,
                            num_heads=num_heads_upsample,
                        )
                    )
                if level and i == num_res_blocks:
                    layers.append(Upsample(ch, conv_resample, dims=dims))
                    ds //= 2
                self.output_blocks.append(TimestepEmbedSequential(*layers))

        self.out = nn.Sequential(
            normalization(ch),
            SiLU(),
            zero_module(conv_nd(dims, model_channels, out_channels, 3, padding=1)),
        )

    def convert_to_fp16(self):
        """
        Convert the torso of the model to float16.
        """
        self.input_blocks.apply(convert_module_to_f16)
        self.middle_block.apply(convert_module_to_f16)
        self.output_blocks.apply(convert_module_to_f16)

    def convert_to_fp32(self):
        """
        Convert the torso of the model to float32.
        """
        self.input_blocks.apply(convert_module_to_f32)
        self.middle_block.apply(convert_module_to_f32)
        self.output_blocks.apply(convert_module_to_f32)

    @property
    def inner_dtype(self):
        """
        Get the dtype used by the torso of the model.
        """
        return next(self.input_blocks.parameters()).dtype

    def forward(self, x, timesteps, y=None):
        """
        Apply the model to an input batch.

        :param x: an [N x C x ...] Tensor of inputs.
        :param timesteps: a 1-D batch of timesteps.
        :param y: an [N] Tensor of labels, if class-conditional.
        :return: an [N x C x ...] Tensor of outputs.
        """
        assert (y is not None) == (
            self.num_classes is not None
        ), "must specify y if and only if the model is class-conditional"

        hs = []
        timesteps = timesteps.squeeze()
        if not len(timesteps.shape):
            timesteps = timesteps[None]
        emb = self.time_embed(timestep_embedding(timesteps, self.model_channels))

        if self.num_classes is not None:
            assert y.shape == (x.shape[0],)
            emb = emb + self.label_emb(y)

        h = x.type(self.inner_dtype)
        for module in self.input_blocks:
            h = module(h, emb)
            hs.append(h)
        h = self.middle_block(h, emb)
        for module in self.output_blocks:
            cat_in = th.cat([h, hs.pop()], dim=1)
            h = module(cat_in, emb)
        h = h.type(x.dtype)
        return self.out(h)