model/gaussian_diffusion.py

"""
Simplified from https://github.com/openai/guided-diffusion/blob/main/guided_diffusion/gaussian_diffusion.py.
"""

import math

import numpy as np
import torch as th


def _warmup_beta(beta_start, beta_end, num_diffusion_timesteps, warmup_frac):
    betas = beta_end * np.ones(num_diffusion_timesteps, dtype=np.float64)
    warmup_time = int(num_diffusion_timesteps * warmup_frac)
    betas[:warmup_time] = np.linspace(beta_start, beta_end, warmup_time, dtype=np.float64)
    return betas


def get_beta_schedule(beta_schedule, *, beta_start, beta_end, num_diffusion_timesteps):
    """
    This is the deprecated API for creating beta schedules.

    See get_named_beta_schedule() for the new library of schedules.
    """
    if beta_schedule == "quad":
        betas = (
            np.linspace(
                beta_start ** 0.5,
                beta_end ** 0.5,
                num_diffusion_timesteps,
                dtype=np.float64,
            )
            ** 2
        )
    elif beta_schedule == "linear":
        betas = np.linspace(beta_start, beta_end, num_diffusion_timesteps, dtype=np.float64)
    elif beta_schedule == "warmup10":
        betas = _warmup_beta(beta_start, beta_end, num_diffusion_timesteps, 0.1)
    elif beta_schedule == "warmup50":
        betas = _warmup_beta(beta_start, beta_end, num_diffusion_timesteps, 0.5)
    elif beta_schedule == "const":
        betas = beta_end * np.ones(num_diffusion_timesteps, dtype=np.float64)
    elif beta_schedule == "jsd":  # 1/T, 1/(T-1), 1/(T-2), ..., 1
        betas = 1.0 / np.linspace(
            num_diffusion_timesteps, 1, num_diffusion_timesteps, dtype=np.float64
        )
    else:
        raise NotImplementedError(beta_schedule)
    assert betas.shape == (num_diffusion_timesteps,)
    return betas


def get_named_beta_schedule(schedule_name, num_diffusion_timesteps):
    """
    Get a pre-defined beta schedule for the given name.

    The beta schedule library consists of beta schedules which remain similar
    in the limit of num_diffusion_timesteps.
    Beta schedules may be added, but should not be removed or changed once
    they are committed to maintain backwards compatibility.
    """
    if schedule_name == "linear":
        # Linear schedule from Ho et al, extended to work for any number of
        # diffusion steps.
        scale = 1000 / num_diffusion_timesteps
        return get_beta_schedule(
            "linear",
            beta_start=scale * 0.0001,
            beta_end=scale * 0.02,
            num_diffusion_timesteps=num_diffusion_timesteps,
        )
    elif schedule_name == "squaredcos_cap_v2":
        return betas_for_alpha_bar(
            num_diffusion_timesteps,
            lambda t: math.cos((t + 0.008) / 1.008 * math.pi / 2) ** 2,
        )
    else:
        raise NotImplementedError(f"unknown beta schedule: {schedule_name}")


def betas_for_alpha_bar(num_diffusion_timesteps, alpha_bar, max_beta=0.999):
    """
    Create a beta schedule that discretizes the given alpha_t_bar function,
    which defines the cumulative product of (1-beta) over time from t = [0,1].

    :param num_diffusion_timesteps: the number of betas to produce.
    :param alpha_bar: a lambda that takes an argument t from 0 to 1 and
                      produces the cumulative product of (1-beta) up to that
                      part of the diffusion process.
    :param max_beta: the maximum beta to use; use values lower than 1 to
                     prevent singularities.
    """
    betas = []
    for i in range(num_diffusion_timesteps):
        t1 = i / num_diffusion_timesteps
        t2 = (i + 1) / num_diffusion_timesteps
        betas.append(min(1 - alpha_bar(t2) / alpha_bar(t1), max_beta))
    return np.array(betas)


class GaussianDiffusion:
    """
    Utilities for training and sampling diffusion models.

    Original ported from this codebase:
    https://github.com/hojonathanho/diffusion/blob/1e0dceb3b3495bbe19116a5e1b3596cd0706c543/diffusion_tf/diffusion_utils_2.py#L42

    :param betas: a 1-D numpy array of betas for each diffusion timestep,
                  starting at T and going to 1.
    """

    def __init__(
        self,
        *,
        betas,
    ):
        # Use float64 for accuracy.
        betas = np.array(betas, dtype=np.float64)
        self.betas = betas
        assert len(betas.shape) == 1, "betas must be 1-D"
        assert (betas > 0).all() and (betas <= 1).all()

        self.num_timesteps = int(betas.shape[0])

        alphas = 1.0 - betas
        self.alphas_cumprod = np.cumprod(alphas, axis=0)
        self.alphas_cumprod_prev = np.append(1.0, self.alphas_cumprod[:-1])
        self.alphas_cumprod_next = np.append(self.alphas_cumprod[1:], 0.0)
        assert self.alphas_cumprod_prev.shape == (self.num_timesteps,)

        # calculations for diffusion q(x_t | x_{t-1}) and others
        self.sqrt_alphas_cumprod = np.sqrt(self.alphas_cumprod)
        self.sqrt_one_minus_alphas_cumprod = np.sqrt(1.0 - self.alphas_cumprod)
        self.log_one_minus_alphas_cumprod = np.log(1.0 - self.alphas_cumprod)
        self.sqrt_recip_alphas_cumprod = np.sqrt(1.0 / self.alphas_cumprod)
        self.sqrt_recipm1_alphas_cumprod = np.sqrt(1.0 / self.alphas_cumprod - 1)

        # calculations for posterior q(x_{t-1} | x_t, x_0)
        self.posterior_variance = (
            betas * (1.0 - self.alphas_cumprod_prev) / (1.0 - self.alphas_cumprod)
        )
        # below: log calculation clipped because the posterior variance is 0 at the beginning of the diffusion chain
        self.posterior_log_variance_clipped = np.log(
            np.append(self.posterior_variance[1], self.posterior_variance[1:])
        )
        self.posterior_mean_coef1 = (
            betas * np.sqrt(self.alphas_cumprod_prev) / (1.0 - self.alphas_cumprod)
        )
        self.posterior_mean_coef2 = (
            (1.0 - self.alphas_cumprod_prev) * np.sqrt(alphas) / (1.0 - self.alphas_cumprod)
        )

    def q_mean_variance(self, x_start, t):
        """
        Get the distribution q(x_t | x_0).

        :param x_start: the [N x C x ...] tensor of noiseless inputs.
        :param t: the number of diffusion steps (minus 1). Here, 0 means one step.
        :return: A tuple (mean, variance, log_variance), all of x_start's shape.
        """
        mean = _extract_into_tensor(self.sqrt_alphas_cumprod, t, x_start.shape) * x_start
        variance = _extract_into_tensor(1.0 - self.alphas_cumprod, t, x_start.shape)
        log_variance = _extract_into_tensor(self.log_one_minus_alphas_cumprod, t, x_start.shape)
        return mean, variance, log_variance

    def q_sample(self, x_start, t, noise=None):
        """
        Diffuse the data for a given number of diffusion steps.

        In other words, sample from q(x_t | x_0).

        :param x_start: the initial data batch.
        :param t: the number of diffusion steps (minus 1). Here, 0 means one step.
        :param noise: if specified, the split-out normal noise.
        :return: A noisy version of x_start.
        """
        if noise is None:
            noise = th.randn_like(x_start)
        assert noise.shape == x_start.shape
        return (
            _extract_into_tensor(self.sqrt_alphas_cumprod, t, x_start.shape) * x_start
            + _extract_into_tensor(self.sqrt_one_minus_alphas_cumprod, t, x_start.shape) * noise
        )

    def q_posterior_mean_variance(self, x_start, x_t, t):
        """
        Compute the mean and variance of the diffusion posterior:

            q(x_{t-1} | x_t, x_0)

        """
        assert x_start.shape == x_t.shape
        posterior_mean = (
            _extract_into_tensor(self.posterior_mean_coef1, t, x_t.shape) * x_start
            + _extract_into_tensor(self.posterior_mean_coef2, t, x_t.shape) * x_t
        )
        posterior_variance = _extract_into_tensor(self.posterior_variance, t, x_t.shape)
        posterior_log_variance_clipped = _extract_into_tensor(
            self.posterior_log_variance_clipped, t, x_t.shape
        )
        assert (
            posterior_mean.shape[0]
            == posterior_variance.shape[0]
            == posterior_log_variance_clipped.shape[0]
            == x_start.shape[0]
        )
        return posterior_mean, posterior_variance, posterior_log_variance_clipped

    def p_mean_variance(self, model, x, t, clip_denoised=True, denoised_fn=None, model_kwargs=None):
        """
        Apply the model to get p(x_{t-1} | x_t), as well as a prediction of
        the initial x, x_0.

        :param model: the model, which takes a signal and a batch of timesteps
                      as input.
        :param x: the [N x C x ...] tensor at time t.
        :param t: a 1-D Tensor of timesteps.
        :param clip_denoised: if True, clip the denoised signal into [-1, 1].
        :param denoised_fn: if not None, a function which applies to the
            x_start prediction before it is used to sample. Applies before
            clip_denoised.
        :param model_kwargs: if not None, a dict of extra keyword arguments to
            pass to the model. This can be used for conditioning.
        :return: a dict with the following keys:
                 - 'mean': the model mean output.
                 - 'variance': the model variance output.
                 - 'log_variance': the log of 'variance'.
                 - 'pred_xstart': the prediction for x_0.
        """
        if model_kwargs is None:
            model_kwargs = {}

        B, C = x.shape[:2]
        assert t.shape == (B,)
        model_output = model(x, t, **model_kwargs)
        if isinstance(model_output, tuple):
            model_output, extra = model_output
        else:
            extra = None

        assert model_output.shape == (B, C * 2, *x.shape[2:])
        model_output, model_var_values = th.split(model_output, C, dim=1)
        min_log = _extract_into_tensor(self.posterior_log_variance_clipped, t, x.shape)
        max_log = _extract_into_tensor(np.log(self.betas), t, x.shape)
        # The model_var_values is [-1, 1] for [min_var, max_var].
        frac = (model_var_values + 1) / 2
        model_log_variance = frac * max_log + (1 - frac) * min_log
        model_variance = th.exp(model_log_variance)

        def process_xstart(x):
            if denoised_fn is not None:
                x = denoised_fn(x)
            if clip_denoised:
                return x.clamp(-1, 1)
            return x

        pred_xstart = process_xstart(self._predict_xstart_from_eps(x_t=x, t=t, eps=model_output))
        model_mean, _, _ = self.q_posterior_mean_variance(x_start=pred_xstart, x_t=x, t=t)

        assert model_mean.shape == model_log_variance.shape == pred_xstart.shape == x.shape
        return {
            "mean": model_mean,
            "variance": model_variance,
            "log_variance": model_log_variance,
            "pred_xstart": pred_xstart,
            "extra": extra,
        }

    def _predict_xstart_from_eps(self, x_t, t, eps):
        assert x_t.shape == eps.shape
        return (
            _extract_into_tensor(self.sqrt_recip_alphas_cumprod, t, x_t.shape) * x_t
            - _extract_into_tensor(self.sqrt_recipm1_alphas_cumprod, t, x_t.shape) * eps
        )

    def _predict_eps_from_xstart(self, x_t, t, pred_xstart):
        return (
            _extract_into_tensor(self.sqrt_recip_alphas_cumprod, t, x_t.shape) * x_t - pred_xstart
        ) / _extract_into_tensor(self.sqrt_recipm1_alphas_cumprod, t, x_t.shape)

    def condition_mean(self, cond_fn, p_mean_var, x, t, model_kwargs=None):
        """
        Compute the mean for the previous step, given a function cond_fn that
        computes the gradient of a conditional log probability with respect to
        x. In particular, cond_fn computes grad(log(p(y|x))), and we want to
        condition on y.

        This uses the conditioning strategy from Sohl-Dickstein et al. (2015).
        """
        gradient = cond_fn(x, t, **model_kwargs)
        new_mean = p_mean_var["mean"].float() + p_mean_var["variance"] * gradient.float()
        return new_mean

    def condition_score(self, cond_fn, p_mean_var, x, t, model_kwargs=None):
        """
        Compute what the p_mean_variance output would have been, should the
        model's score function be conditioned by cond_fn.

        See condition_mean() for details on cond_fn.

        Unlike condition_mean(), this instead uses the conditioning strategy
        from Song et al (2020).
        """
        alpha_bar = _extract_into_tensor(self.alphas_cumprod, t, x.shape)

        eps = self._predict_eps_from_xstart(x, t, p_mean_var["pred_xstart"])
        eps = eps - (1 - alpha_bar).sqrt() * cond_fn(x, t, **model_kwargs)

        out = p_mean_var.copy()
        out["pred_xstart"] = self._predict_xstart_from_eps(x, t, eps)
        out["mean"], _, _ = self.q_posterior_mean_variance(x_start=out["pred_xstart"], x_t=x, t=t)
        return out

    def p_sample(
        self,
        model,
        x,
        t,
        clip_denoised=True,
        denoised_fn=None,
        cond_fn=None,
        model_kwargs=None,
    ):
        """
        Sample x_{t-1} from the model at the given timestep.

        :param model: the model to sample from.
        :param x: the current tensor at x_{t-1}.
        :param t: the value of t, starting at 0 for the first diffusion step.
        :param clip_denoised: if True, clip the x_start prediction to [-1, 1].
        :param denoised_fn: if not None, a function which applies to the
            x_start prediction before it is used to sample.
        :param cond_fn: if not None, this is a gradient function that acts
                        similarly to the model.
        :param model_kwargs: if not None, a dict of extra keyword arguments to
            pass to the model. This can be used for conditioning.
        :return: a dict containing the following keys:
                 - 'sample': a random sample from the model.
                 - 'pred_xstart': a prediction of x_0.
        """
        out = self.p_mean_variance(
            model,
            x,
            t,
            clip_denoised=clip_denoised,
            denoised_fn=denoised_fn,
            model_kwargs=model_kwargs,
        )
        noise = th.randn_like(x)
        nonzero_mask = (
            (t != 0).float().view(-1, *([1] * (len(x.shape) - 1)))
        )  # no noise when t == 0
        if cond_fn is not None:
            out["mean"] = self.condition_mean(cond_fn, out, x, t, model_kwargs=model_kwargs)
        sample = out["mean"] + nonzero_mask * th.exp(0.5 * out["log_variance"]) * noise
        return {"sample": sample, "pred_xstart": out["pred_xstart"]}

    def p_sample_loop(
        self,
        model,
        shape,
        noise=None,
        clip_denoised=True,
        denoised_fn=None,
        cond_fn=None,
        model_kwargs=None,
        device=None,
        progress=False,
    ):
        """
        Generate samples from the model.

        :param model: the model module.
        :param shape: the shape of the samples, (N, C, H, W).
        :param noise: if specified, the noise from the encoder to sample.
                      Should be of the same shape as `shape`.
        :param clip_denoised: if True, clip x_start predictions to [-1, 1].
        :param denoised_fn: if not None, a function which applies to the
            x_start prediction before it is used to sample.
        :param cond_fn: if not None, this is a gradient function that acts
                        similarly to the model.
        :param model_kwargs: if not None, a dict of extra keyword arguments to
            pass to the model. This can be used for conditioning.
        :param device: if specified, the device to create the samples on.
                       If not specified, use a model parameter's device.
        :param progress: if True, show a tqdm progress bar.
        :return: a non-differentiable batch of samples.
        """
        final = None
        for sample in self.p_sample_loop_progressive(
            model,
            shape,
            noise=noise,
            clip_denoised=clip_denoised,
            denoised_fn=denoised_fn,
            cond_fn=cond_fn,
            model_kwargs=model_kwargs,
            device=device,
            progress=progress,
        ):
            final = sample
        return final["sample"]

    def p_sample_loop_progressive(
        self,
        model,
        shape,
        noise=None,
        clip_denoised=True,
        denoised_fn=None,
        cond_fn=None,
        model_kwargs=None,
        device=None,
        progress=False,
    ):
        """
        Generate samples from the model and yield intermediate samples from
        each timestep of diffusion.

        Arguments are the same as p_sample_loop().
        Returns a generator over dicts, where each dict is the return value of
        p_sample().
        """
        if device is None:
            device = next(model.parameters()).device
        assert isinstance(shape, (tuple, list))
        if noise is not None:
            img = noise
        else:
            img = th.randn(*shape, device=device)
        indices = list(range(self.num_timesteps))[::-1]

        if progress:
            # Lazy import so that we don't depend on tqdm.
            from tqdm.auto import tqdm

            indices = tqdm(indices)

        for i in indices:
            t = th.tensor([i] * shape[0], device=device)
            with th.no_grad():
                out = self.p_sample(
                    model,
                    img,
                    t,
                    clip_denoised=clip_denoised,
                    denoised_fn=denoised_fn,
                    cond_fn=cond_fn,
                    model_kwargs=model_kwargs,
                )
                yield out
                img = out["sample"]

    def ddim_sample(
        self,
        model,
        x,
        t,
        clip_denoised=True,
        denoised_fn=None,
        cond_fn=None,
        model_kwargs=None,
        eta=0.0,
    ):
        """
        Sample x_{t-1} from the model using DDIM.

        Same usage as p_sample().
        """
        out = self.p_mean_variance(
            model,
            x,
            t,
            clip_denoised=clip_denoised,
            denoised_fn=denoised_fn,
            model_kwargs=model_kwargs,
        )
        if cond_fn is not None:
            out = self.condition_score(cond_fn, out, x, t, model_kwargs=model_kwargs)

        # Usually our model outputs epsilon, but we re-derive it
        # in case we used x_start or x_prev prediction.
        eps = self._predict_eps_from_xstart(x, t, out["pred_xstart"])

        alpha_bar = _extract_into_tensor(self.alphas_cumprod, t, x.shape)
        alpha_bar_prev = _extract_into_tensor(self.alphas_cumprod_prev, t, x.shape)
        sigma = (
            eta
            * th.sqrt((1 - alpha_bar_prev) / (1 - alpha_bar))
            * th.sqrt(1 - alpha_bar / alpha_bar_prev)
        )
        # Equation 12.
        noise = th.randn_like(x)
        mean_pred = (
            out["pred_xstart"] * th.sqrt(alpha_bar_prev)
            + th.sqrt(1 - alpha_bar_prev - sigma ** 2) * eps
        )
        nonzero_mask = (
            (t != 0).float().view(-1, *([1] * (len(x.shape) - 1)))
        )  # no noise when t == 0
        sample = mean_pred + nonzero_mask * sigma * noise
        return {"sample": sample, "pred_xstart": out["pred_xstart"]}

    def ddim_reverse_sample(
        self,
        model,
        x,
        t,
        clip_denoised=True,
        denoised_fn=None,
        cond_fn=None,
        model_kwargs=None,
        eta=0.0,
    ):
        """
        Sample x_{t+1} from the model using DDIM reverse ODE.
        """
        assert eta == 0.0, "Reverse ODE only for deterministic path"
        out = self.p_mean_variance(
            model,
            x,
            t,
            clip_denoised=clip_denoised,
            denoised_fn=denoised_fn,
            model_kwargs=model_kwargs,
        )
        if cond_fn is not None:
            out = self.condition_score(cond_fn, out, x, t, model_kwargs=model_kwargs)
        # Usually our model outputs epsilon, but we re-derive it
        # in case we used x_start or x_prev prediction.
        eps = (
            _extract_into_tensor(self.sqrt_recip_alphas_cumprod, t, x.shape) * x
            - out["pred_xstart"]
        ) / _extract_into_tensor(self.sqrt_recipm1_alphas_cumprod, t, x.shape)
        alpha_bar_next = _extract_into_tensor(self.alphas_cumprod_next, t, x.shape)

        # Equation 12. reversed
        mean_pred = out["pred_xstart"] * th.sqrt(alpha_bar_next) + th.sqrt(1 - alpha_bar_next) * eps

        return {"sample": mean_pred, "pred_xstart": out["pred_xstart"]}

    def ddim_sample_loop(
        self,
        model,
        shape,
        noise=None,
        clip_denoised=True,
        denoised_fn=None,
        cond_fn=None,
        model_kwargs=None,
        device=None,
        progress=False,
        eta=0.0,
    ):
        """
        Generate samples from the model using DDIM.

        Same usage as p_sample_loop().
        """
        final = None
        for sample in self.ddim_sample_loop_progressive(
            model,
            shape,
            noise=noise,
            clip_denoised=clip_denoised,
            denoised_fn=denoised_fn,
            cond_fn=cond_fn,
            model_kwargs=model_kwargs,
            device=device,
            progress=progress,
            eta=eta,
        ):
            final = sample
        return final["sample"]

    def ddim_sample_loop_progressive(
        self,
        model,
        shape,
        noise=None,
        clip_denoised=True,
        denoised_fn=None,
        cond_fn=None,
        model_kwargs=None,
        device=None,
        progress=False,
        eta=0.0,
    ):
        """
        Use DDIM to sample from the model and yield intermediate samples from
        each timestep of DDIM.

        Same usage as p_sample_loop_progressive().
        """
        if device is None:
            device = next(model.parameters()).device
        assert isinstance(shape, (tuple, list))
        if noise is not None:
            img = noise
        else:
            img = th.randn(*shape, device=device)
        indices = list(range(self.num_timesteps))[::-1]

        if progress:
            # Lazy import so that we don't depend on tqdm.
            from tqdm.auto import tqdm

            indices = tqdm(indices)

        for i in indices:
            t = th.tensor([i] * shape[0], device=device)
            with th.no_grad():
                out = self.ddim_sample(
                    model,
                    img,
                    t,
                    clip_denoised=clip_denoised,
                    denoised_fn=denoised_fn,
                    cond_fn=cond_fn,
                    model_kwargs=model_kwargs,
                    eta=eta,
                )
                yield out
                img = out["sample"]


def _extract_into_tensor(arr, timesteps, broadcast_shape):
    """
    Extract values from a 1-D numpy array for a batch of indices.

    :param arr: the 1-D numpy array.
    :param timesteps: a tensor of indices into the array to extract.
    :param broadcast_shape: a larger shape of K dimensions with the batch
                            dimension equal to the length of timesteps.
    :return: a tensor of shape [batch_size, 1, ...] where the shape has K dims.
    """
    res = th.from_numpy(arr).to(device=timesteps.device)[timesteps].float()
    while len(res.shape) < len(broadcast_shape):
        res = res[..., None]
    return res + th.zeros(broadcast_shape, device=timesteps.device)