jcm/sampling.py (547 lines of code) (raw):

# Copyright 2023 (c) OpenAI. # # 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. """Various sampling methods.""" import functools import jax import jax.numpy as jnp import jax.random as random import abc import flax import haiku as hk import numpy as np from .models.utils import ( from_flattened_numpy, to_flattened_numpy, get_score_fn, get_model_fn, ) from scipy import integrate from . import sde_lib from .utils import batch_mul, batch_add from .models import utils as mutils from .losses import get_ema_scales_fn _CORRECTORS = {} _PREDICTORS = {} def register_predictor(cls=None, *, name=None): """A decorator for registering predictor classes.""" def _register(cls): if name is None: local_name = cls.__name__ else: local_name = name if local_name in _PREDICTORS: raise ValueError(f"Already registered model with name: {local_name}") _PREDICTORS[local_name] = cls return cls if cls is None: return _register else: return _register(cls) def register_corrector(cls=None, *, name=None): """A decorator for registering corrector classes.""" def _register(cls): if name is None: local_name = cls.__name__ else: local_name = name if local_name in _CORRECTORS: raise ValueError(f"Already registered model with name: {local_name}") _CORRECTORS[local_name] = cls return cls if cls is None: return _register else: return _register(cls) def get_predictor(name): return _PREDICTORS[name] def get_corrector(name): return _CORRECTORS[name] def get_sampling_fn(config, sde, model, shape, eps=1e-3): """Create a sampling function. Args: config: A `ml_collections.ConfigDict` object that contains all configuration information. sde: A `sde_lib.SDE` object that represents the forward SDE. model: A `flax.linen.Module` object that represents the architecture of a time-dependent score-based model. shape: A sequence of integers representing the expected shape of a single sample. eps: A `float` number. The reverse-time SDE is only integrated to `eps` for numerical stability. Returns: A function that takes random states and a replicated training state and outputs samples with the trailing dimensions matching `shape`. """ sampler_name = config.sampling.method # Probability flow ODE sampling with black-box ODE solvers if sampler_name.lower() == "ode": sampling_fn = get_ode_sampler( sde=sde, model=model, shape=shape, denoise=config.sampling.noise_removal, eps=eps, ) # Predictor-Corrector sampling. Predictor-only and Corrector-only samplers are special cases. elif sampler_name.lower() == "pc": predictor = get_predictor(config.sampling.predictor.lower()) corrector = get_corrector(config.sampling.corrector.lower()) sampling_fn = get_pc_sampler( sde=sde, model=model, shape=shape, predictor=predictor, corrector=corrector, snr=config.sampling.snr, n_steps=config.sampling.n_steps_each, probability_flow=config.sampling.probability_flow, denoise=config.sampling.noise_removal, eps=eps, ) elif sampler_name.lower() == "heun": sampling_fn = get_heun_sampler( sde=sde, model=model, shape=shape, denoise=config.sampling.denoise ) elif sampler_name.lower() == "euler": sampling_fn = get_euler_sampler( sde=sde, model=model, shape=shape, denoise=config.sampling.denoise ) elif sampler_name.lower() == "onestep": sampling_fn = get_onestep_sampler( config=config, sde=sde, model=model, shape=shape, ) elif sampler_name.lower() == "seeded_sampler": sampling_fn = get_seeded_sampler( config=config, sde=sde, model=model, shape=shape, ) elif sampler_name.lower() == "progressive_distillation": sampling_fn = get_progressive_distillation_sampler( config=config, sde=sde, model=model, shape=shape, denoise=config.sampling.denoise, ) else: raise ValueError(f"Sampler name {sampler_name} unknown.") return sampling_fn class Predictor(abc.ABC): """The abstract class for a predictor algorithm.""" def __init__(self, sde, score_fn, probability_flow=False): super().__init__() self.sde = sde # Compute the reverse SDE/ODE self.rsde = sde.reverse(score_fn, probability_flow) self.score_fn = score_fn @abc.abstractmethod def update_fn(self, rng, x, t): """One update of the predictor. Args: rng: A JAX random state. x: A JAX array representing the current state t: A JAX array representing the current time step. Returns: x: A JAX array of the next state. x_mean: A JAX array. The next state without random noise. Useful for denoising. """ pass class Corrector(abc.ABC): """The abstract class for a corrector algorithm.""" def __init__(self, sde, score_fn, snr, n_steps): super().__init__() self.sde = sde self.score_fn = score_fn self.snr = snr self.n_steps = n_steps @abc.abstractmethod def update_fn(self, rng, x, t): """One update of the corrector. Args: rng: A JAX random state. x: A JAX array representing the current state t: A JAX array representing the current time step. Returns: x: A JAX array of the next state. x_mean: A JAX array. The next state without random noise. Useful for denoising. """ pass @register_predictor(name="euler_maruyama") class EulerMaruyamaPredictor(Predictor): def __init__(self, sde, score_fn, probability_flow=False): super().__init__(sde, score_fn, probability_flow) def update_fn(self, rng, x, t): dt = -1.0 / self.rsde.N z = random.normal(rng, x.shape) drift, diffusion = self.rsde.sde(x, t) x_mean = x + drift * dt x = x_mean + batch_mul(diffusion, jnp.sqrt(-dt) * z) return x, x_mean @register_predictor(name="reverse_diffusion") class ReverseDiffusionPredictor(Predictor): def __init__(self, sde, score_fn, probability_flow=False): super().__init__(sde, score_fn, probability_flow) def update_fn(self, rng, x, t): f, G = self.rsde.discretize(x, t) z = random.normal(rng, x.shape) x_mean = x - f x = x_mean + batch_mul(G, z) return x, x_mean @register_predictor(name="ancestral_sampling") class AncestralSamplingPredictor(Predictor): """The ancestral sampling predictor. Currently only supports VE/VP SDEs.""" def __init__(self, sde, score_fn, probability_flow=False): super().__init__(sde, score_fn, probability_flow) if not isinstance(sde, sde_lib.VPSDE) and not isinstance(sde, sde_lib.VESDE): raise NotImplementedError( f"SDE class {sde.__class__.__name__} not yet supported." ) assert ( not probability_flow ), "Probability flow not supported by ancestral sampling" def vesde_update_fn(self, rng, x, t): sde = self.sde timestep = (t * (sde.N - 1) / sde.T).astype(jnp.int32) sigma = sde.discrete_sigmas[timestep] adjacent_sigma = jnp.where( timestep == 0, jnp.zeros(t.shape), sde.discrete_sigmas[timestep - 1] ) score = self.score_fn(x, t) x_mean = x + batch_mul(score, sigma**2 - adjacent_sigma**2) std = jnp.sqrt( (adjacent_sigma**2 * (sigma**2 - adjacent_sigma**2)) / (sigma**2) ) noise = random.normal(rng, x.shape) x = x_mean + batch_mul(std, noise) return x, x_mean def vpsde_update_fn(self, rng, x, t): sde = self.sde timestep = (t * (sde.N - 1) / sde.T).astype(jnp.int32) beta = sde.discrete_betas[timestep] score = self.score_fn(x, t) x_mean = batch_mul((x + batch_mul(beta, score)), 1.0 / jnp.sqrt(1.0 - beta)) noise = random.normal(rng, x.shape) x = x_mean + batch_mul(jnp.sqrt(beta), noise) return x, x_mean def update_fn(self, rng, x, t): if isinstance(self.sde, sde_lib.VESDE): return self.vesde_update_fn(rng, x, t) elif isinstance(self.sde, sde_lib.VPSDE): return self.vpsde_update_fn(rng, x, t) @register_predictor(name="none") class NonePredictor(Predictor): """An empty predictor that does nothing.""" def __init__(self, sde, score_fn, probability_flow=False): pass def update_fn(self, rng, x, t): return x, x @register_corrector(name="langevin") class LangevinCorrector(Corrector): def __init__(self, sde, score_fn, snr, n_steps): super().__init__(sde, score_fn, snr, n_steps) if ( not isinstance(sde, sde_lib.VPSDE) and not isinstance(sde, sde_lib.VESDE) and not isinstance(sde, sde_lib.subVPSDE) ): raise NotImplementedError( f"SDE class {sde.__class__.__name__} not yet supported." ) def update_fn(self, rng, x, t): sde = self.sde score_fn = self.score_fn n_steps = self.n_steps target_snr = self.snr if isinstance(sde, sde_lib.VPSDE) or isinstance(sde, sde_lib.subVPSDE): timestep = (t * (sde.N - 1) / sde.T).astype(jnp.int32) alpha = sde.alphas[timestep] else: alpha = jnp.ones_like(t) def loop_body(step, val): rng, x, x_mean = val grad = score_fn(x, t) rng, step_rng = jax.random.split(rng) noise = jax.random.normal(step_rng, x.shape) grad_norm = jnp.linalg.norm( grad.reshape((grad.shape[0], -1)), axis=-1 ).mean() grad_norm = jax.lax.pmean(grad_norm, axis_name="batch") noise_norm = jnp.linalg.norm( noise.reshape((noise.shape[0], -1)), axis=-1 ).mean() noise_norm = jax.lax.pmean(noise_norm, axis_name="batch") step_size = (target_snr * noise_norm / grad_norm) ** 2 * 2 * alpha x_mean = x + batch_mul(step_size, grad) x = x_mean + batch_mul(noise, jnp.sqrt(step_size * 2)) return rng, x, x_mean _, x, x_mean = jax.lax.fori_loop(0, n_steps, loop_body, (rng, x, x)) return x, x_mean @register_corrector(name="ald") class AnnealedLangevinDynamics(Corrector): """The original annealed Langevin dynamics predictor in NCSN/NCSNv2. We include this corrector only for completeness. It was not directly used in our paper. """ def __init__(self, sde, score_fn, snr, n_steps): super().__init__(sde, score_fn, snr, n_steps) if ( not isinstance(sde, sde_lib.VPSDE) and not isinstance(sde, sde_lib.VESDE) and not isinstance(sde, sde_lib.subVPSDE) ): raise NotImplementedError( f"SDE class {sde.__class__.__name__} not yet supported." ) def update_fn(self, rng, x, t): sde = self.sde score_fn = self.score_fn n_steps = self.n_steps target_snr = self.snr if isinstance(sde, sde_lib.VPSDE) or isinstance(sde, sde_lib.subVPSDE): timestep = (t * (sde.N - 1) / sde.T).astype(jnp.int32) alpha = sde.alphas[timestep] else: alpha = jnp.ones_like(t) std = self.sde.marginal_prob(x, t)[1] def loop_body(step, val): rng, x, x_mean = val grad = score_fn(x, t) rng, step_rng = jax.random.split(rng) noise = jax.random.normal(step_rng, x.shape) step_size = (target_snr * std) ** 2 * 2 * alpha x_mean = x + batch_mul(step_size, grad) x = x_mean + batch_mul(noise, jnp.sqrt(step_size * 2)) return rng, x, x_mean _, x, x_mean = jax.lax.fori_loop(0, n_steps, loop_body, (rng, x, x)) return x, x_mean @register_corrector(name="none") class NoneCorrector(Corrector): """An empty corrector that does nothing.""" def __init__(self, sde, score_fn, snr, n_steps): pass def update_fn(self, rng, x, t): return x, x def shared_predictor_update_fn( rng, state, x, t, sde, model, predictor, probability_flow ): """A wrapper that configures and returns the update function of predictors.""" score_fn = mutils.get_score_fn( sde, model, state.params_ema, state.model_state, train=False, ) if predictor is None: # Corrector-only sampler predictor_obj = NonePredictor(sde, score_fn, probability_flow) else: predictor_obj = predictor(sde, score_fn, probability_flow) return predictor_obj.update_fn(rng, x, t) def shared_corrector_update_fn(rng, state, x, t, sde, model, corrector, snr, n_steps): """A wrapper tha configures and returns the update function of correctors.""" score_fn = mutils.get_score_fn( sde, model, state.params_ema, state.model_state, train=False, ) if corrector is None: # Predictor-only sampler corrector_obj = NoneCorrector(sde, score_fn, snr, n_steps) else: corrector_obj = corrector(sde, score_fn, snr, n_steps) return corrector_obj.update_fn(rng, x, t) def get_pc_sampler( sde, model, shape, predictor, corrector, snr, n_steps=1, probability_flow=False, denoise=True, eps=1e-3, ): """Create a Predictor-Corrector (PC) sampler. Args: sde: An `sde_lib.SDE` object representing the forward SDE. model: A `flax.linen.Module` object that represents the architecture of a time-dependent score-based model. shape: A sequence of integers. The expected shape of a single sample. predictor: A subclass of `sampling.Predictor` representing the predictor algorithm. corrector: A subclass of `sampling.Corrector` representing the corrector algorithm. snr: A `float` number. The signal-to-noise ratio for configuring correctors. n_steps: An integer. The number of corrector steps per predictor update. probability_flow: If `True`, solve the reverse-time probability flow ODE when running the predictor. denoise: If `True`, add one-step denoising to the final samples. eps: A `float` number. The reverse-time SDE and ODE are integrated to `epsilon` to avoid numerical issues. Returns: A sampling function that takes random states, and a replcated training state and returns samples as well as the number of function evaluations during sampling. """ # Create predictor & corrector update functions predictor_update_fn = functools.partial( shared_predictor_update_fn, sde=sde, model=model, predictor=predictor, probability_flow=probability_flow, ) corrector_update_fn = functools.partial( shared_corrector_update_fn, sde=sde, model=model, corrector=corrector, snr=snr, n_steps=n_steps, ) def pc_sampler(rng, state): """The PC sampler funciton. Args: rng: A JAX random state state: A `flax.struct.dataclass` object that represents the training state of a score-based model. Returns: Samples, number of function evaluations """ # Initial sample rng, step_rng = random.split(rng) x = sde.prior_sampling(step_rng, shape) timesteps = jnp.linspace(sde.T, eps, sde.N) def loop_body(i, val): rng, x, x_mean = val t = timesteps[i] vec_t = jnp.ones(shape[0]) * t rng, step_rng = random.split(rng) x, x_mean = corrector_update_fn(step_rng, state, x, vec_t) rng, step_rng = random.split(rng) x, x_mean = predictor_update_fn(step_rng, state, x, vec_t) return rng, x, x_mean _, x, x_mean = jax.lax.fori_loop(0, sde.N, loop_body, (rng, x, x)) # Denoising is equivalent to running one predictor step without adding noise. return x_mean if denoise else x, sde.N * (n_steps + 1) return jax.pmap(pc_sampler, axis_name="batch") def get_onestep_sampler(config, sde, model, shape): def sampler(rng, state): rng, step_rng = random.split(rng) x = jax.random.normal(step_rng, shape) * config.sampling.std model_fn = mutils.get_distiller_fn( sde, model, state.params_ema, state.model_state, train=False, return_state=False, ) samples = model_fn(x, jnp.ones((x.shape[0],)) * config.sampling.std) return samples, 1 return jax.pmap(sampler, axis_name="batch") def get_seeded_sampler(config, sde, model, shape): def sampler(rng, state, init, t): rng, step_rng = random.split(rng) x = init model_fn = mutils.get_distiller_fn( sde, model, state.params_ema, state.model_state, train=False, return_state=False, ) samples = model_fn(x, jnp.ones((x.shape[0],)) * t) return samples, 1 return jax.pmap(sampler, axis_name="batch") def get_heun_sampler(sde, model, shape, denoise=True): def heun_sampler(rng, state): denoiser_fn = mutils.get_denoiser_fn( sde, model, state.params_ema, state.model_state, train=False ) rng = hk.PRNGSequence(rng) x = sde.prior_sampling(next(rng), shape) timesteps = ( sde.t_max ** (1 / sde.rho) + jnp.arange(sde.N) / (sde.N - 1) * (sde.t_min ** (1 / sde.rho) - sde.t_max ** (1 / sde.rho)) ) ** sde.rho timesteps = jnp.concatenate([timesteps, jnp.array([0.0])]) def loop_body(i, val): x = val t = timesteps[i] vec_t = jnp.ones((shape[0],)) * t denoiser = denoiser_fn(x, vec_t) d = 1 / t * x - 1 / t * denoiser next_t = timesteps[i + 1] samples = x + (next_t - t) * d vec_next_t = jnp.ones((shape[0],)) * next_t denoiser = denoiser_fn(samples, vec_next_t) next_d = 1 / next_t * samples - 1 / next_t * denoiser samples = x + (next_t - t) / 2 * (d + next_d) return samples x = jax.lax.fori_loop(0, sde.N - 1, loop_body, x) if denoise: t = timesteps[sde.N - 1] vec_t = jnp.ones((shape[0],)) * t denoiser = denoiser_fn(x, vec_t) d = 1 / t * x - 1 / t * denoiser next_t = timesteps[sde.N] samples = x + (next_t - t) * d else: samples = x return samples, sde.N return jax.pmap(heun_sampler, axis_name="batch") def get_euler_sampler(sde, model, shape, denoise=True): def euler_sampler(rng, state): denoiser_fn = mutils.get_denoiser_fn( sde, model, state.params_ema, state.model_state, train=False ) rng = hk.PRNGSequence(rng) x = sde.prior_sampling(next(rng), shape) timesteps = ( sde.t_max ** (1 / sde.rho) + jnp.arange(sde.N) / (sde.N - 1) * (sde.t_min ** (1 / sde.rho) - sde.t_max ** (1 / sde.rho)) ) ** sde.rho timesteps = jnp.concatenate([timesteps, jnp.array([0.0])]) def loop_body(i, val): x = val t = timesteps[i] vec_t = jnp.ones((shape[0],)) * t denoiser = denoiser_fn(x, vec_t) d = 1 / t * x - 1 / t * denoiser next_t = timesteps[i + 1] samples = x + (next_t - t) * d return samples x = jax.lax.fori_loop(0, sde.N - 1, loop_body, x) if denoise: t = timesteps[sde.N - 1] vec_t = jnp.ones((shape[0],)) * t denoiser = denoiser_fn(x, vec_t) d = 1 / t * x - 1 / t * denoiser next_t = timesteps[sde.N] samples = x + (next_t - t) * d else: samples = x return samples, sde.N return jax.pmap(euler_sampler, axis_name="batch") def get_progressive_distillation_sampler(config, sde, model, shape, denoise=True): ema_scales_fn = get_ema_scales_fn(config) def progressive_distillation_sampler(rng, state): denoiser_fn = mutils.get_denoiser_fn( sde, model, state.params_ema, state.model_state, train=False ) _, num_scales = ema_scales_fn(state.step) rng = hk.PRNGSequence(rng) x = sde.prior_sampling(next(rng), shape) t_start = sde.t_max ** (1 / sde.rho) t_end = sde.t_min ** (1 / sde.rho) def loop_body(i, val): x = val t = (t_start + i / num_scales * (t_end - t_start)) ** sde.rho vec_t = jnp.ones((shape[0],)) * t denoiser = denoiser_fn(x, vec_t) d = 1 / t * x - 1 / t * denoiser next_t = (t_start + (i + 1) / num_scales * (t_end - t_start)) ** sde.rho samples = x + (next_t - t) * d return samples x = jax.lax.fori_loop(0, num_scales, loop_body, x) if denoise: t = sde.t_min vec_t = jnp.ones((shape[0],)) * t denoiser = denoiser_fn(x, vec_t) d = 1 / t * x - 1 / t * denoiser next_t = 0.0 samples = x + (next_t - t) * d else: samples = x return samples, num_scales return jax.pmap(progressive_distillation_sampler, axis_name="batch") def get_ode_sampler( sde, model, shape, denoise=False, rtol=1e-5, atol=1e-5, method="RK45", eps=1e-3, ): """Probability flow ODE sampler with the black-box ODE solver. Args: sde: An `sde_lib.SDE` object that represents the forward SDE. model: A `flax.linen.Module` object that represents the architecture of the score-based model. shape: A sequence of integers. The expected shape of a single sample. denoise: If `True`, add one-step denoising to final samples. rtol: A `float` number. The relative tolerance level of the ODE solver. atol: A `float` number. The absolute tolerance level of the ODE solver. method: A `str`. The algorithm used for the black-box ODE solver. See the documentation of `scipy.integrate.solve_ivp`. eps: A `float` number. The reverse-time SDE/ODE will be integrated to `eps` for numerical stability. Returns: A sampling function that takes random states, and a replicated training state and returns samples as well as the number of function evaluations during sampling. """ @jax.pmap def denoise_update_fn(rng, state, x): score_fn = get_score_fn( sde, model, state.params_ema, state.model_state, train=False, ) # Reverse diffusion predictor for denoising predictor_obj = ReverseDiffusionPredictor(sde, score_fn, probability_flow=False) vec_eps = jnp.ones((x.shape[0],)) * eps _, x = predictor_obj.update_fn(rng, x, vec_eps) return x @jax.pmap def drift_fn(state, x, t): """Get the drift function of the reverse-time SDE.""" score_fn = get_score_fn( sde, model, state.params_ema, state.model_state, train=False, ) rsde = sde.reverse(score_fn, probability_flow=True) return rsde.sde(x, t)[0] def ode_sampler(prng, pstate, z=None): """The probability flow ODE sampler with black-box ODE solver. Args: prng: An array of random state. The leading dimension equals the number of devices. pstate: Replicated training state for running on multiple devices. z: If present, generate samples from latent code `z`. Returns: Samples, and the number of function evaluations. """ # Initial sample rng = flax.jax_utils.unreplicate(prng) rng, step_rng = random.split(rng) if z is None: # If not represent, sample the latent code from the prior distibution of the SDE. x = sde.prior_sampling(step_rng, (jax.local_device_count(),) + shape) else: x = z def ode_func(t, x): x = from_flattened_numpy(x, (jax.local_device_count(),) + shape) vec_t = jnp.ones((x.shape[0], x.shape[1])) * t drift = drift_fn(pstate, x, vec_t) return to_flattened_numpy(drift) # Black-box ODE solver for the probability flow ODE solution = integrate.solve_ivp( ode_func, (sde.T, eps), to_flattened_numpy(x), rtol=rtol, atol=atol, method=method, ) nfe = solution.nfev x = jnp.asarray(solution.y[:, -1]).reshape((jax.local_device_count(),) + shape) # Denoising is equivalent to running one predictor step without adding noise if denoise: rng, *step_rng = random.split(rng, jax.local_device_count() + 1) step_rng = jnp.asarray(step_rng) x = denoise_update_fn(step_rng, pstate, x) return x, nfe return ode_sampler