# src/dima/ddpm.py from __future__ import annotations from typing import Any, Optional import jax import jax.numpy as jnp from jax import random from flax import linen as nn from flax.training import train_state from flax import struct import optax # ------------------------------ # Schedules & embeddings # ------------------------------ def cosine_schedule(T: int, s: float = 0.008): """ Nichol & Dhariwal cosine schedule. Returns: alpha: (T,) beta: (T,) alpha_bar: (T,) """ steps = jnp.arange(T + 1, dtype=jnp.float32) f = jnp.cos(((steps / T + s) / (1.0 + s)) * jnp.pi / 2.0) ** 2 alpha_bar_all = f / f[0] alpha_bar = alpha_bar_all[1:] # (T,) alpha = alpha_bar / jnp.concatenate([jnp.array([1.0], dtype=jnp.float32), alpha_bar[:-1]]) beta = 1.0 - alpha return alpha, beta, alpha_bar def sinusoidal_embedding(t_idx: jnp.ndarray, dim: int) -> jnp.ndarray: """ t_idx: (B,1) int32 returns: (B,dim) """ if t_idx.ndim != 2 or t_idx.shape[1] != 1: raise ValueError("t_idx must have shape (B,1)") t = t_idx.astype(jnp.float32) half = dim // 2 denom = float(max(half - 1, 1)) freqs = jnp.exp(-jnp.log(10_000.0) * jnp.arange(half, dtype=jnp.float32) / denom) args = t * freqs emb = jnp.concatenate([jnp.sin(args), jnp.cos(args)], axis=-1) if dim % 2 == 1: emb = jnp.pad(emb, ((0, 0), (0, 1))) return emb # ------------------------------ # Model: epsilon predictor # ------------------------------ class EpsMLP(nn.Module): """Simple MLP epsilon-predictor for DDPM in R^D.""" hidden: int t_dim: int data_dim: int @nn.compact def __call__(self, x: jnp.ndarray, t_idx: jnp.ndarray) -> jnp.ndarray: # x: (B,D), t_idx: (B,1) t_emb = sinusoidal_embedding(t_idx, self.t_dim) t_h = nn.Dense(self.hidden)(t_emb) t_h = nn.gelu(t_h) h = nn.Dense(self.hidden)(x) h = nn.gelu(h + t_h) t_h2 = nn.Dense(self.hidden)(t_h) h = nn.Dense(self.hidden)(h) h = nn.gelu(h + t_h2) out = nn.Dense(self.data_dim)(h) return out # ------------------------------ # TrainState with EMA # ------------------------------ @struct.dataclass class TrainStateEMA(train_state.TrainState): """Flax TrainState extended with EMA params.""" ema_params: Any = struct.field(pytree_node=True) def apply_gradients(self, *, grads, ema_decay: float): updates, new_opt_state = self.tx.update(grads, self.opt_state, self.params) new_params = optax.apply_updates(self.params, updates) new_ema = optax.incremental_update(new_params, self.ema_params, step_size=1.0 - ema_decay) return self.replace( step=self.step + 1, params=new_params, opt_state=new_opt_state, ema_params=new_ema, ) # ------------------------------ # DDPM # ------------------------------ class DDPM: """ DDPM for D-dimensional latents. API expected by your DIMA wrapper: - DDPM(Z_train, ...): trains in __init__ (n_iter can be 0 to skip) - refine_latents(z0, t_start, key, add_noise) -> z_refined - __call__(...) delegates to refine_latents - sample(N) -> latent samples - attributes: state.params, state.ema_params, T, D, model.hidden, model.t_dim, beta_max, eps """ def __init__( self, Z_iX: jnp.ndarray, *, T: int = 100, hidden_dim: int = 128, t_embed_dim: int = 64, learning_rate: float = 1e-3, n_iter: int = 20_000, ema_decay: float = 0.999, beta_max: float = 0.02, batch_size: Optional[int] = None, key: jax.Array = random.PRNGKey(0), verbose_every: int = 0, eps: float = 1e-5, ): Z_iX = jnp.asarray(Z_iX, dtype=jnp.float32) if Z_iX.ndim != 2: raise ValueError("Z_iX must be 2D (N,D).") self.D = int(Z_iX.shape[1]) self.T = int(T) self.key = key self.ema_decay = float(ema_decay) self.batch_size = batch_size self.verbose_every = int(verbose_every) self.eps = float(eps) self.beta_max = float(beta_max) # schedule (cosine, clipped by beta_max) alpha, beta, alpha_bar = cosine_schedule(self.T) beta = jnp.minimum(beta, self.beta_max) alpha = 1.0 - beta alpha_bar = jnp.cumprod(alpha) self.alpha_s = alpha.astype(jnp.float32) self.beta_s = beta.astype(jnp.float32) self.alpha_bar_s = alpha_bar.astype(jnp.float32) # model + optimizer + EMA self.model = EpsMLP(hidden=int(hidden_dim), t_dim=int(t_embed_dim), data_dim=self.D) params = self.model.init( self.key, jnp.zeros((1, self.D), dtype=jnp.float32), jnp.zeros((1, 1), dtype=jnp.int32), )["params"] tx = optax.adam(float(learning_rate)) self.state = TrainStateEMA.create(apply_fn=self.model.apply, params=params, tx=tx, ema_params=params) # train if int(n_iter) > 0: self._train(Z_iX, int(n_iter)) # ---------- training ---------- @staticmethod def _loss(params, apply_fn, x_t, t_idx, eps_true): eps_pred = apply_fn({"params": params}, x_t, t_idx) return jnp.mean((eps_pred - eps_true) ** 2) @staticmethod @jax.jit def _train_step( state: TrainStateEMA, x0_batch: jnp.ndarray, key: jax.Array, alpha_bar_s: jnp.ndarray, ema_decay: float, eps: float, ): B = x0_batch.shape[0] key, k_eps, k_t = random.split(key, 3) eps_noise = random.normal(k_eps, shape=x0_batch.shape) # (B,D) t_idx = random.randint(k_t, shape=(B, 1), minval=0, maxval=alpha_bar_s.shape[0]) a_bar_t = jnp.take(alpha_bar_s, t_idx.squeeze(-1))[:, None] a_bar_t = jnp.clip(a_bar_t, eps, 1.0) x_t = jnp.sqrt(a_bar_t) * x0_batch + jnp.sqrt(1.0 - a_bar_t) * eps_noise def loss_fn(p): return DDPM._loss(p, state.apply_fn, x_t, t_idx, eps_noise) loss, grads = jax.value_and_grad(loss_fn)(state.params) new_state = state.apply_gradients(grads=grads, ema_decay=ema_decay) return new_state, loss, key def _train(self, Z_iX: jnp.ndarray, n_iter: int): N = int(Z_iX.shape[0]) bs = N if (self.batch_size is None) else min(int(self.batch_size), N) for it in range(n_iter): if bs >= N: batch = Z_iX else: self.key, k_perm = random.split(self.key) idx = random.permutation(k_perm, N)[:bs] batch = Z_iX[idx] self.state, loss, self.key = self._train_step( self.state, batch, self.key, self.alpha_bar_s, self.ema_decay, self.eps, ) if self.verbose_every and (it % self.verbose_every == 0 or it == n_iter - 1): print(f"iter {it:6d} loss {float(loss):.6f}", end="\r") if self.verbose_every: print("\ntraining complete.") # ---------- diffusion utilities ---------- @staticmethod def _posterior_variance(alpha_s, beta_s, alpha_bar_s, t): a_bar_t = alpha_bar_s[t] a_bar_prev = jnp.where(t > 0, alpha_bar_s[t - 1], jnp.array(1.0, dtype=alpha_bar_s.dtype)) return ((1.0 - a_bar_prev) / (1.0 - a_bar_t)) * beta_s[t] @staticmethod def _make_sampler_step(params_ema, apply_fn, alpha_s, beta_s, alpha_bar_s, eps: float): @jax.jit def step(carry, _): key, t, x = carry # x: (B,D) key, k = random.split(key) alpha_t = jnp.clip(alpha_s[t], eps, 1.0) a_bar_t = jnp.clip(alpha_bar_s[t], eps, 1.0) sqrt_alpha = jnp.sqrt(alpha_t) sqrt_one_minus_a_bar = jnp.sqrt(jnp.clip(1.0 - a_bar_t, eps, 1.0)) B = x.shape[0] t_batch = jnp.full((B, 1), t, dtype=jnp.int32) eps_pred = apply_fn({"params": params_ema}, x, t_batch) # (B,D) # predict x0 x0_hat = (x - sqrt_one_minus_a_bar * eps_pred) / jnp.sqrt(a_bar_t) a_bar_prev = jnp.where(t > 0, alpha_bar_s[t - 1], jnp.array(1.0, dtype=alpha_bar_s.dtype)) denom = jnp.clip(1.0 - a_bar_t, eps, 1.0) coef1 = jnp.sqrt(jnp.clip(a_bar_prev, eps, 1.0)) * beta_s[t] / denom coef2 = sqrt_alpha * (1.0 - a_bar_prev) / denom mean = coef1 * x0_hat + coef2 * x beta_tilde = DDPM._posterior_variance(alpha_s, beta_s, alpha_bar_s, t) sigma = jnp.sqrt(jnp.clip(beta_tilde, 0.0, 1.0)) z = random.normal(k, x.shape) z = jnp.where(t == 0, 0.0, z) x_prev = mean + sigma * z return (key, t - 1, x_prev), x_prev return step # ---------- API ---------- def refine_latents( self, z0: jnp.ndarray, t_start: int = 10, key: Optional[jax.Array] = None, add_noise: bool = True, ) -> jnp.ndarray: """ Refine latents by: (optional) forward-noise z0 to step t_start reverse-diffuse from t_start -> 0 using EMA params. """ z0 = jnp.asarray(z0, dtype=jnp.float32) if z0.ndim != 2 or z0.shape[1] != self.D: raise ValueError(f"z0 must have shape (B,{self.D}).") if not (0 <= int(t_start) < self.T): raise ValueError(f"t_start must be in [0, {self.T-1}]") t_start = int(t_start) if key is None: self.key, key = random.split(self.key) else: # advance internal RNG too self.key, _ = random.split(key) # forward diffuse to t_start key, k_eps = random.split(key) eps_noise = random.normal(k_eps, z0.shape) a_bar_t = jnp.clip(self.alpha_bar_s[t_start], self.eps, 1.0) if add_noise: z_t = jnp.sqrt(a_bar_t) * z0 + jnp.sqrt(1.0 - a_bar_t) * eps_noise else: z_t = z0 step = self._make_sampler_step( self.state.ema_params, self.state.apply_fn, self.alpha_s, self.beta_s, self.alpha_bar_s, self.eps, ) (final_key, _, _), trace = jax.lax.scan( step, (key, t_start, z_t), xs=None, length=t_start + 1, ) self.key = final_key return trace[-1] def __call__( self, z0: jnp.ndarray, t_start: int = 10, key: Optional[jax.Array] = None, add_noise: bool = True, ) -> jnp.ndarray: return self.refine_latents(z0, t_start=t_start, key=key, add_noise=add_noise) def reverse_from_T(self, x_T: jnp.ndarray) -> jnp.ndarray: x_T = jnp.asarray(x_T, dtype=jnp.float32) if x_T.ndim != 2 or x_T.shape[1] != self.D: raise ValueError(f"x_T must have shape (B,{self.D}).") step = self._make_sampler_step( self.state.ema_params, self.state.apply_fn, self.alpha_s, self.beta_s, self.alpha_bar_s, self.eps, ) self.key, k0 = random.split(self.key) (_, _, _), trace = jax.lax.scan( step, (k0, self.T - 1, x_T), xs=None, length=self.T, ) return trace[-1] def sample(self, N: int = 10_000) -> jnp.ndarray: self.key, k = random.split(self.key) noise = random.normal(k, (int(N), self.D)) return self.reverse_from_T(noise) __all__ = ["DDPM", "EpsMLP", "cosine_schedule", "sinusoidal_embedding"]