# Copyright (c) MONAI Consortium # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # http://www.apache.org/licenses/LICENSE-2.0 # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. # # ========================================================================= # Adapted from https://github.com/huggingface/diffusers # which has the following license: # https://github.com/huggingface/diffusers/blob/main/LICENSE # # Copyright 2022 UC Berkeley Team and The HuggingFace Team. All rights reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. # ========================================================================= from __future__ import annotations from typing import Any import numpy as np import torch from monai.utils import StrEnum from .scheduler import Scheduler class PNDMPredictionType(StrEnum): """ Set of valid prediction type names for the PNDM scheduler's `prediction_type` argument. epsilon: predicting the noise of the diffusion process v_prediction: velocity prediction, see section 2.4 https://imagen.research.google/video/paper.pdf """ EPSILON = "epsilon" V_PREDICTION = "v_prediction" class PNDMScheduler(Scheduler): """ Pseudo numerical methods for diffusion models (PNDM) proposes using more advanced ODE integration techniques, namely Runge-Kutta method and a linear multi-step method. Based on: Liu et al., "Pseudo Numerical Methods for Diffusion Models on Manifolds" https://arxiv.org/abs/2202.09778 Args: num_train_timesteps: number of diffusion steps used to train the model. schedule: member of NoiseSchedules, name of noise schedule function in component store skip_prk_steps: allows the scheduler to skip the Runge-Kutta steps that are defined in the original paper as being required before plms step. set_alpha_to_one: each diffusion step uses the value of alphas product at that step and at the previous one. For the final step there is no previous alpha. When this option is `True` the previous alpha product is fixed to `1`, otherwise it uses the value of alpha at step 0. prediction_type: member of DDPMPredictionType steps_offset: an offset added to the inference steps. You can use a combination of `offset=1` and `set_alpha_to_one=False`, to make the last step use step 0 for the previous alpha product, as done in stable diffusion. schedule_args: arguments to pass to the schedule function """ def __init__( self, num_train_timesteps: int = 1000, schedule: str = "linear_beta", skip_prk_steps: bool = False, set_alpha_to_one: bool = False, prediction_type: str = PNDMPredictionType.EPSILON, steps_offset: int = 0, **schedule_args, ) -> None: super().__init__(num_train_timesteps, schedule, **schedule_args) if prediction_type not in PNDMPredictionType.__members__.values(): raise ValueError("Argument `prediction_type` must be a member of PNDMPredictionType") self.prediction_type = prediction_type self.final_alpha_cumprod = torch.tensor(1.0) if set_alpha_to_one else self.alphas_cumprod[0] # standard deviation of the initial noise distribution self.init_noise_sigma = 1.0 # For now we only support F-PNDM, i.e. the runge-kutta method # For more information on the algorithm please take a look at the paper: https://arxiv.org/pdf/2202.09778.pdf # mainly at formula (9), (12), (13) and the Algorithm 2. self.pndm_order = 4 self.skip_prk_steps = skip_prk_steps self.steps_offset = steps_offset # running values self.cur_model_output = torch.Tensor() self.counter = 0 self.cur_sample = torch.Tensor() self.ets: list = [] # default the number of inference timesteps to the number of train steps self.set_timesteps(num_train_timesteps) def set_timesteps(self, num_inference_steps: int, device: str | torch.device | None = None) -> None: """ Sets the discrete timesteps used for the diffusion chain. Supporting function to be run before inference. Args: num_inference_steps: number of diffusion steps used when generating samples with a pre-trained model. device: target device to put the data. """ if num_inference_steps > self.num_train_timesteps: raise ValueError( f"`num_inference_steps`: {num_inference_steps} cannot be larger than `self.num_train_timesteps`:" f" {self.num_train_timesteps} as the unet model trained with this scheduler can only handle" f" maximal {self.num_train_timesteps} timesteps." ) self.num_inference_steps = num_inference_steps step_ratio = self.num_train_timesteps // self.num_inference_steps # creates integer timesteps by multiplying by ratio # casting to int to avoid issues when num_inference_step is power of 3 self._timesteps = (np.arange(0, num_inference_steps) * step_ratio).round().astype(np.int64) self._timesteps += self.steps_offset if self.skip_prk_steps: # for some models like stable diffusion the prk steps can/should be skipped to # produce better results. When using PNDM with `self.skip_prk_steps` the implementation # is based on crowsonkb's PLMS sampler implementation: https://github.com/CompVis/latent-diffusion/pull/51 self.prk_timesteps = np.array([]) self.plms_timesteps = self._timesteps[::-1] else: prk_timesteps = np.array(self._timesteps[-self.pndm_order :]).repeat(2) + np.tile( np.array([0, self.num_train_timesteps // num_inference_steps // 2]), self.pndm_order ) self.prk_timesteps = (prk_timesteps[:-1].repeat(2)[1:-1])[::-1].copy() self.plms_timesteps = self._timesteps[:-3][ ::-1 ].copy() # we copy to avoid having negative strides which are not supported by torch.from_numpy timesteps = np.concatenate([self.prk_timesteps, self.plms_timesteps]).astype(np.int64) self.timesteps = torch.from_numpy(timesteps).to(device) # update num_inference_steps - necessary if we use prk steps self.num_inference_steps = len(self.timesteps) self.ets = [] self.counter = 0 def step(self, model_output: torch.Tensor, timestep: int, sample: torch.Tensor) -> tuple[torch.Tensor, Any]: """ Predict the sample at the previous timestep by reversing the SDE. Core function to propagate the diffusion process from the learned model outputs (most often the predicted noise). This function calls `step_prk()` or `step_plms()` depending on the internal variable `counter`. Args: model_output: direct output from learned diffusion model. timestep: current discrete timestep in the diffusion chain. sample: current instance of sample being created by diffusion process. Returns: pred_prev_sample: Predicted previous sample """ # return a tuple for consistency with samplers that return (previous pred, original sample pred) if self.counter < len(self.prk_timesteps) and not self.skip_prk_steps: return self.step_prk(model_output=model_output, timestep=timestep, sample=sample), None else: return self.step_plms(model_output=model_output, timestep=timestep, sample=sample), None def step_prk(self, model_output: torch.Tensor, timestep: int, sample: torch.Tensor) -> torch.Tensor: """ Step function propagating the sample with the Runge-Kutta method. RK takes 4 forward passes to approximate the solution to the differential equation. Args: model_output: direct output from learned diffusion model. timestep: current discrete timestep in the diffusion chain. sample: current instance of sample being created by diffusion process. Returns: pred_prev_sample: Predicted previous sample """ if self.num_inference_steps is None: raise ValueError( "Number of inference steps is 'None', you need to run 'set_timesteps' after creating the scheduler" ) diff_to_prev = 0 if self.counter % 2 else self.num_train_timesteps // self.num_inference_steps // 2 prev_timestep = timestep - diff_to_prev timestep = self.prk_timesteps[self.counter // 4 * 4] if self.counter % 4 == 0: self.cur_model_output = 1 / 6 * model_output self.ets.append(model_output) self.cur_sample = sample elif (self.counter - 1) % 4 == 0: self.cur_model_output += 1 / 3 * model_output elif (self.counter - 2) % 4 == 0: self.cur_model_output += 1 / 3 * model_output elif (self.counter - 3) % 4 == 0: model_output = self.cur_model_output + 1 / 6 * model_output self.cur_model_output = torch.Tensor() # cur_sample should not be an empty torch.Tensor() cur_sample = self.cur_sample if self.cur_sample.numel() != 0 else sample prev_sample: torch.Tensor = self._get_prev_sample(cur_sample, timestep, prev_timestep, model_output) self.counter += 1 return prev_sample def step_plms(self, model_output: torch.Tensor, timestep: int, sample: torch.Tensor) -> Any: """ Step function propagating the sample with the linear multi-step method. This has one forward pass with multiple times to approximate the solution. Args: model_output: direct output from learned diffusion model. timestep: current discrete timestep in the diffusion chain. sample: current instance of sample being created by diffusion process. Returns: pred_prev_sample: Predicted previous sample """ if self.num_inference_steps is None: raise ValueError( "Number of inference steps is 'None', you need to run 'set_timesteps' after creating the scheduler" ) if not self.skip_prk_steps and len(self.ets) < 3: raise ValueError( f"{self.__class__} can only be run AFTER scheduler has been run " "in 'prk' mode for at least 12 iterations " ) prev_timestep = timestep - self.num_train_timesteps // self.num_inference_steps if self.counter != 1: self.ets = self.ets[-3:] self.ets.append(model_output) else: prev_timestep = timestep timestep = timestep + self.num_train_timesteps // self.num_inference_steps if len(self.ets) == 1 and self.counter == 0: model_output = model_output self.cur_sample = sample elif len(self.ets) == 1 and self.counter == 1: model_output = (model_output + self.ets[-1]) / 2 sample = self.cur_sample self.cur_sample = torch.Tensor() elif len(self.ets) == 2: model_output = (3 * self.ets[-1] - self.ets[-2]) / 2 elif len(self.ets) == 3: model_output = (23 * self.ets[-1] - 16 * self.ets[-2] + 5 * self.ets[-3]) / 12 else: model_output = (1 / 24) * (55 * self.ets[-1] - 59 * self.ets[-2] + 37 * self.ets[-3] - 9 * self.ets[-4]) prev_sample = self._get_prev_sample(sample, timestep, prev_timestep, model_output) self.counter += 1 return prev_sample def _get_prev_sample(self, sample: torch.Tensor, timestep: int, prev_timestep: int, model_output: torch.Tensor): # See formula (9) of PNDM paper https://arxiv.org/pdf/2202.09778.pdf # this function computes x_(t−δ) using the formula of (9) # Note that x_t needs to be added to both sides of the equation # Notation ( -> # alpha_prod_t -> α_t # alpha_prod_t_prev -> α_(t−δ) # beta_prod_t -> (1 - α_t) # beta_prod_t_prev -> (1 - α_(t−δ)) # sample -> x_t # model_output -> e_θ(x_t, t) # prev_sample -> x_(t−δ) alpha_prod_t = self.alphas_cumprod[timestep] alpha_prod_t_prev = self.alphas_cumprod[prev_timestep] if prev_timestep >= 0 else self.final_alpha_cumprod beta_prod_t = 1 - alpha_prod_t beta_prod_t_prev = 1 - alpha_prod_t_prev if self.prediction_type == PNDMPredictionType.V_PREDICTION: model_output = (alpha_prod_t**0.5) * model_output + (beta_prod_t**0.5) * sample # corresponds to (α_(t−δ) - α_t) divided by # denominator of x_t in formula (9) and plus 1 # Note: (α_(t−δ) - α_t) / (sqrt(α_t) * (sqrt(α_(t−δ)) + sqr(α_t))) = # sqrt(α_(t−δ)) / sqrt(α_t)) sample_coeff = (alpha_prod_t_prev / alpha_prod_t) ** (0.5) # corresponds to denominator of e_θ(x_t, t) in formula (9) model_output_denom_coeff = alpha_prod_t * beta_prod_t_prev ** (0.5) + ( alpha_prod_t * beta_prod_t * alpha_prod_t_prev ) ** (0.5) # full formula (9) prev_sample = ( sample_coeff * sample - (alpha_prod_t_prev - alpha_prod_t) * model_output / model_output_denom_coeff ) return prev_sample