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# ============================================================
# PTST: Patch Time-Series Transformer (PatchTST-style) in JAX/Flax
#
# Design goals:
# - Same API style as your LISA/ALSA/TART:
# model = PTST(R_tX_train, L=..., pred_len=..., ...)
# preds = model(prefix, steps=H)
#
# - Training is automatic in __init__ (if R_tX is provided).
# - Inference is in __call__.
#
# Core ideas:
# - Patch along time: tokens are length-P patches, so seq_len reduces from L to L/P.
# - Channel-independence (default): train one univariate model shared across all channels.
#
# Forecasting:
# - Direct multi-horizon head for pred_len_train steps.
# - For steps > pred_len_train: rollout in pred_len_train-sized chunks (AR over chunks).
#
# Dependencies:
# - jax, flax, optax, numpy
# ============================================================
from __future__ import annotations
import math
from dataclasses import dataclass
from typing import Optional, Tuple
import numpy as np
import jax
import jax.numpy as jnp
import flax.linen as nn
import optax
from flax.training import train_state
# ============================================================
# Utilities
# ============================================================
def zscore(x: np.ndarray, eps: float = 1e-6) -> Tuple[np.ndarray, Tuple[np.ndarray, np.ndarray]]:
x = np.asarray(x, dtype=np.float32)
mu = x.mean(axis=0, keepdims=True)
sd = x.std(axis=0, keepdims=True) + eps
return (x - mu) / sd, (mu, sd)
def _as_2d(X: np.ndarray) -> np.ndarray:
X = np.asarray(X, dtype=np.float32)
if X.ndim == 1:
X = X[:, None]
return X
def choose_heads(d_model: int, target_head_dim: int = 32, max_heads: int = 8) -> int:
"""Pick a reasonable number of heads given d_model."""
n_heads = max(1, min(max_heads, d_model // target_head_dim))
while d_model % n_heads != 0 and n_heads > 1:
n_heads -= 1
return int(max(1, n_heads))
def make_windows_multihorizon(X: np.ndarray, L: int, H: int):
"""
Build multihorizon dataset:
X_in[i] = X[i : i+L] (L, D)
Y_out[i] = X[i+L : i+L+H] (H, D)
Returns:
X_in : (N, L, D)
Y_out: (N, H, D)
"""
X = _as_2d(X)
T, D = X.shape
if T < L + H + 1:
raise ValueError(f"Need T >= L+H+1. Got T={T}, L={L}, H={H}.")
N = T - (L + H) + 1
X_in = np.stack([X[i : i + L] for i in range(N)], axis=0) # (N,L,D)
Y_out = np.stack([X[i + L : i + L + H] for i in range(N)], axis=0) # (N,H,D)
return np.ascontiguousarray(X_in), np.ascontiguousarray(Y_out)
# ============================================================
# Flax modules: Encoder-style attention
# ============================================================
class MultiHeadSelfAttentionX(nn.Module):
d_model: int
n_heads: int
dropout: float = 0.0
@nn.compact
def __call__(self, x, deterministic: bool):
"""
x: (B, T, d_model)
output: (B, T, d_model)
"""
B, T, Dm = x.shape
assert Dm == self.d_model
assert self.d_model % self.n_heads == 0
head_dim = self.d_model // self.n_heads
qkv = nn.Dense(3 * self.d_model, use_bias=False, name="qkv")(x) # (B,T,3*Dm)
qkv = qkv.reshape(B, T, 3, self.n_heads, head_dim)
qkv = qkv.transpose(2, 0, 3, 1, 4) # (3, B, H, T, hd)
q, k, v = qkv[0], qkv[1], qkv[2]
scale = 1.0 / math.sqrt(head_dim)
attn_logits = jnp.einsum("bhqd,bhkd->bhqk", q, k) * scale # (B,H,T,T)
attn = nn.softmax(attn_logits, axis=-1)
attn = nn.Dropout(rate=self.dropout)(attn, deterministic=deterministic)
out = jnp.einsum("bhqk,bhkd->bhqd", attn, v) # (B,H,T,hd)
out = out.transpose(0, 2, 1, 3).reshape(B, T, self.d_model)
out = nn.Dense(self.d_model, name="out_proj")(out)
out = nn.Dropout(rate=self.dropout)(out, deterministic=deterministic)
return out
class MultiHeadSelfAttentionXX(nn.Module):
d_model: int
n_heads: int
dropout: float = 0.0
# NEW: context-derived channel attention (your C^-)
use_ctx_cam: bool = False
cam_tau: float = 1.0
cam_init_scale: float = 0.0 # gate starts at 0
@nn.compact
def __call__(self, x, deterministic: bool):
"""
x: (B, T, d_model)
"""
B, T, Dm = x.shape
assert Dm == self.d_model
assert self.d_model % self.n_heads == 0
hd = self.d_model // self.n_heads
qkv = nn.Dense(3 * self.d_model, use_bias=False, name="qkv")(x) # (B,T,3*Dm)
qkv = qkv.reshape(B, T, 3, self.n_heads, hd).transpose(2, 0, 3, 1, 4) # (3,B,H,T,hd)
q, k, v = qkv[0], qkv[1], qkv[2] # (B,H,T,hd)
scale = 1.0 / math.sqrt(hd)
attn_logits = jnp.einsum("bhid,bhjd->bhij", q, k) * scale # (B,H,T,T)
A_plus = nn.softmax(attn_logits, axis=-1) # row-normalized over j
A_plus = nn.Dropout(rate=self.dropout)(A_plus, deterministic=deterministic)
# R'_{ihX} = A^+_{hij} R_{jhX}
ctx = jnp.einsum("bhij,bhjd->bhid", A_plus, v) # (B,H,T,hd)
# unfold (hX)->x: R'_{ix}
out = ctx.transpose(0, 2, 1, 3).reshape(B, T, self.d_model) # (B,T,x=d_model)
# NEW: build C^- from R' and apply R'' = R' C^-
if self.use_ctx_cam:
# S_{xx'} = sum_i R'_{ix} R'_{ix'}
S = jnp.einsum("btx,bty->bxy", out, out) / jnp.maximum(T, 1) # (B,x,x)
# column-wise softmax (columns sum to 1): softmax over row axis
C_minus = nn.softmax(S / self.cam_tau, axis=-2) # (B,x,x)
mixed = jnp.einsum("btx,bxy->bty", out, C_minus) # (B,T,x)
# gated residual so it starts as identity when init_scale=0
alpha = self.param(
"ctx_cam_scale",
lambda k, s: jnp.array(self.cam_init_scale, jnp.float32),
(),
)
out = out + alpha * (mixed - out)
out = nn.Dense(self.d_model, name="out_proj")(out)
out = nn.Dropout(rate=self.dropout)(out, deterministic=deterministic)
return out
class MultiHeadSelfAttention(nn.Module):
d_model: int
n_heads: int
dropout: float = 0.0
# NEW: context-derived channel attention (your C^-)
use_ctx_cam: bool = False
cam_tau: float = 1.0
cam_init_scale: float = 0.0 # gate starts at 0
@nn.compact
def __call__(self, x, deterministic: bool):
"""
x: (B, T, d_model)
"""
B, T, Dm = x.shape
assert Dm == self.d_model
assert self.d_model % self.n_heads == 0
hd = self.d_model // self.n_heads
qkv = nn.Dense(3 * self.d_model, use_bias=False, name="qkv")(x) # (B,T,3*Dm)
qkv = qkv.reshape(B, T, 3, self.n_heads, hd).transpose(2, 0, 3, 1, 4) # (3,B,H,T,hd)
q, k, v = qkv[0], qkv[1], qkv[2] # (B,H,T,hd)
scale = 1.0 / math.sqrt(hd)
attn_logits = jnp.einsum("bhid,bhjd->bhij", q, k) * scale # (B,H,T,T)
A_plus = nn.softmax(attn_logits, axis=-1) # row-normalized over j
A_plus = nn.Dropout(rate=self.dropout)(A_plus, deterministic=deterministic)
# R'_{ihX} = A^+_{hij} R_{jhX}
ctx = jnp.einsum("bhij,bhjd->bhid", A_plus, v) # (B,H,T,hd)
# unfold (hX)->x: R'_{ix}
out = ctx.transpose(0, 2, 1, 3).reshape(B, T, self.d_model) # (B,T,x=d_model)
# NEW: build C^- from R' and apply R'' = R' C^-
if self.use_ctx_cam:
# S_{xx'} = sum_i R'_{ix} R'_{ix'}
S = jnp.einsum("btx,bty->bxy", out, out) / jnp.maximum(T, 1) # (B,x,x)
S2 = jnp.einsum("bii->bi", S)
S = S2[:,None,:] + S2[:,:,None] - 2*S
S = -1.*S
# column-wise softmax (columns sum to 1): softmax over row axis
C_minus = nn.softmax(S / self.cam_tau, axis=-2) # (B,x,x)
#mixed = jnp.einsum("btx,bxy->bty", out, C_minus) # (B,T,x)
# gated residual so it starts as identity when init_scale=0
#alpha = self.param( "ctx_cam_scale", lambda k, s: jnp.array(self.cam_init_scale, jnp.float32),(),)
#out = out + alpha * (mixed - out)
out = jnp.einsum("btx,bxy->bty", out, C_minus) # (B,T,x)
out = nn.Dense(self.d_model, name="out_proj")(out)
out = nn.Dropout(rate=self.dropout)(out, deterministic=deterministic)
return out
class ChannelSelfAttention(nn.Module):
d_model: int
tau: float = 1.0
col_norm: bool = True
init_scale: float = 0.0
@nn.compact
def __call__(self, x, deterministic: bool):
B, T, D = x.shape
S = jnp.einsum("btd,bte->bde", x, x) / jnp.maximum(T, 1)
C_row = nn.softmax(S / self.tau, axis=-1)
C = jnp.swapaxes(C_row, -1, -2) if self.col_norm else C_row
scale = self.param(
"scale",
lambda k, s: jnp.array(self.init_scale, jnp.float32),
(),
)
# Return a delta (identity at scale=0)
return scale * ((x @ C) - x)
class FeedForward(nn.Module):
d_model: int
mlp_ratio: float = 4.0
dropout: float = 0.0
@nn.compact
def __call__(self, x, deterministic: bool):
hidden = int(self.d_model * self.mlp_ratio)
x = nn.Dense(hidden)(x)
x = nn.gelu(x)
x = nn.Dropout(rate=self.dropout)(x, deterministic=deterministic)
x = nn.Dense(self.d_model)(x)
x = nn.Dropout(rate=self.dropout)(x, deterministic=deterministic)
return x
class TransformerEncoderBlock(nn.Module):
d_model: int
n_heads: int
dropout: float = 0.0
mlp_ratio: float = 4.0
# toggles
use_ctx_cam: bool = False
use_ffn: bool = True
# ctx-cam params
cam_tau: float = 1.0
cam_init_scale: float = 0.0
@nn.compact
def __call__(self, x, deterministic: bool):
# --- Token self-attention (+ optional ctx channel mix inside it) ---
h = nn.LayerNorm(name="attn_ln")(x)
h = MultiHeadSelfAttention(
d_model=self.d_model,
n_heads=self.n_heads,
dropout=self.dropout,
use_ctx_cam=self.use_ctx_cam,
cam_tau=self.cam_tau,
cam_init_scale=self.cam_init_scale,
name="mhsa",
)(h, deterministic=deterministic)
x = x + h
# --- FFN (optional) ---
if self.use_ffn:
h2 = nn.LayerNorm(name="ffn_ln")(x)
h2 = FeedForward(
d_model=self.d_model, mlp_ratio=self.mlp_ratio, dropout=self.dropout
)(h2, deterministic=deterministic)
x = x + h2
return x
class PTSTBackbone(nn.Module):
"""
PatchTST-style backbone for univariate series (channel-independent training).
Input:
x: (B, L_eff, 1)
Output:
yhat: (B, pred_len)
Options:
- use_cam: enable context-derived channel mixing C^- inside MHSA (default False)
- use_ffn: enable FeedForward inside each encoder block (default True)
"""
L_eff: int
patch_len: int
d_model: int
depth: int
n_heads: int
pred_len: int
dropout: float = 0.0
use_learned_pos: bool = True
# block options
use_cam: bool = False # now means "use ctx-CAM inside MHSA"
use_ffn: bool = True
# ctx-CAM hyperparams (only used if use_cam=True)
cam_tau: float = 1.0
cam_init_scale: float = 0.0
@nn.compact
def __call__(self, x, deterministic: bool = True):
B, L, C = x.shape
assert C == 1
assert L == self.L_eff
assert self.L_eff % self.patch_len == 0
n_patches = self.L_eff // self.patch_len
# patchify: (B, n_patches, patch_len)
patches = x.reshape(B, n_patches, self.patch_len)
# patch embed (patch_len -> d_model)
h = nn.Dense(self.d_model, name="patch_embed")(patches) # (B, n_patches, d_model)
# learned pos emb over patches
if self.use_learned_pos:
pos = self.param(
"pos_emb",
nn.initializers.normal(stddev=0.02),
(n_patches, self.d_model),
) # (n_patches, d_model)
h = h + pos[None, :, :]
# encoder blocks (MHSA with optional ctx-CAM inside it; optional FFN)
for i in range(self.depth):
h = TransformerEncoderBlock(
d_model=self.d_model,
n_heads=self.n_heads,
dropout=self.dropout,
mlp_ratio=4.0,
use_ctx_cam=self.use_cam,
use_ffn=self.use_ffn,
cam_tau=self.cam_tau,
cam_init_scale=self.cam_init_scale,
name=f"enc_block_{i}",
)(h, deterministic=deterministic)
h = nn.LayerNorm(name="final_ln")(h)
# PatchTST-style flatten head
h_flat = h.reshape(B, -1) # (B, n_patches*d_model)
yhat = nn.Dense(self.pred_len, name="head")(h_flat) # (B, pred_len)
return yhat
# ============================================================
# PTST: user-facing class
# ============================================================
@dataclass
class PTSTConfig:
# data / windowing
L: int = 128
patch_len: int = 16
pred_len: int = 96 # training horizon per forward pass
# model
d_model: int = 128
depth: int = 4
n_heads: Optional[int] = None
dropout: float = 0.0
use_learned_pos: bool = True
# ablations
use_ffn: bool = True # keep/remove FFN
use_cam: bool = False # enable ctx-CAM inside MHSA (your C^-)
# ctx-CAM hyperparams (only used if use_cam=True)
cam_tau: float = 1.0
cam_init_scale: float = 0.0 # gate; set 0.0 to start as identity
# training
seed: int = 0
val_split: float = 0.1
batch_size: int = 128
max_epochs: int = 50
init_lr: float = 3e-4
min_lr: float = 1e-5
lr_decay: float = 0.5
tol_rel_improve: float = 1e-3
patience: int = 5
class PTST:
"""
PTST = PatchTST-style forecaster with TART-like API.
Usage:
model = PTST(F_train, L=160, patch_len=16, pred_len=120, d_model=128, depth=4)
preds = model(prefix, steps=120)
Notes:
- Default is channel-independent: one univariate backbone shared across all dims.
- Trains multi-horizon (pred_len) directly.
- For steps > pred_len, it rolls forward in pred_len chunks.
"""
def __init__(self, R_tX: np.ndarray, **kwargs):
cfg = PTSTConfig(**kwargs)
self.cfg = cfg
R_tX = _as_2d(R_tX)
T, D = R_tX.shape
self.D = int(D)
# enforce patch compatibility
L = int(cfg.L)
P = int(cfg.patch_len)
if L < P:
raise ValueError(f"L={L} must be >= patch_len={P}")
L_eff = (L // P) * P
if L_eff != L:
# keep behavior explicit for reproducibility:
# we just trim L down to nearest multiple of patch_len
print(f"[PTST] warning: L={L} not divisible by patch_len={P}. Using L_eff={L_eff}.")
self.L = int(L) # requested
self.L_eff = int(L_eff) # actually used
self.patch_len = int(P)
pred_len = int(cfg.pred_len)
if T <= self.L_eff + pred_len + 1:
raise ValueError(f"Need T > L_eff + pred_len. Got T={T}, L_eff={self.L_eff}, pred_len={pred_len}.")
# normalize train series channel-wise
F_norm, (mu, sd) = zscore(R_tX)
self._mu = mu
self._sd = sd
# build multihorizon dataset
X_in, Y_out = make_windows_multihorizon(F_norm, L=self.L_eff, H=pred_len) # (N,L,D), (N,H,D)
N = X_in.shape[0]
# channel-independent reshape: treat each channel as separate training sample
# X_ci: (N*D, L_eff, 1)
# Y_ci: (N*D, pred_len)
# X_in: (N, L_eff, D), Y_out: (N, pred_len, D)
if X_in.shape[1] != self.L_eff:
raise ValueError(
f"[PTST] X_in has wrong time length {X_in.shape[1]} (expected {self.L_eff}). "
f"This usually means window construction is wrong."
)
# channel-independent: treat each channel as an independent training sample
# X_ci: (N*D, L_eff, 1)
# Y_ci: (N*D, pred_len)
X_ci = np.transpose(X_in, (0, 2, 1)) # (N, D, L_eff)
X_ci = X_ci.reshape(N * D, self.L_eff)[:, :, None] # (N*D, L_eff, 1)
Y_ci = np.transpose(Y_out, (0, 2, 1)) # (N, D, pred_len)
Y_ci = Y_ci.reshape(N * D, pred_len) # (N*D, pred_len)
# train/val split
n_val = max(1, int(cfg.val_split * (N * D)))
n_tr = (N * D) - n_val
Xtr, Ytr = X_ci[:n_tr], Y_ci[:n_tr]
Xva, Yva = X_ci[n_tr:], Y_ci[n_tr:]
# build model
d_model = int(max(32, cfg.d_model))
n_heads = cfg.n_heads if cfg.n_heads is not None else choose_heads(d_model)
self.d_model = int(d_model)
self.n_heads = int(n_heads)
self.depth = int(cfg.depth)
self.pred_len = int(pred_len)
self.model = PTSTBackbone(
L_eff=self.L_eff,
patch_len=self.patch_len,
d_model=self.d_model,
depth=self.depth,
n_heads=self.n_heads,
pred_len=self.pred_len,
dropout=float(cfg.dropout),
use_learned_pos=bool(cfg.use_learned_pos),
use_cam=bool(cfg.use_cam),
use_ffn=bool(cfg.use_ffn),
cam_tau=float(cfg.cam_tau),
cam_init_scale=float(cfg.cam_init_scale),
)
print(
f"[PTST] Train samples: {N} windows -> {N*D} CI samples | "
f"L_eff={self.L_eff} patch_len={self.patch_len} n_patches={self.L_eff//self.patch_len} | "
f"D={self.D} pred_len={self.pred_len} | d_model={self.d_model} heads={self.n_heads} depth={self.depth}"
)
rng = jax.random.PRNGKey(int(cfg.seed))
dummy_x = jnp.zeros((1, self.L_eff, 1), dtype=jnp.float32)
params = self.model.init(rng, dummy_x, deterministic=True)["params"]
def create_state(lr: float):
tx = optax.adamw(learning_rate=lr, weight_decay=0.0)
return train_state.TrainState.create(apply_fn=self.model.apply, params=params, tx=tx)
state = create_state(float(cfg.init_lr))
self._rng = rng
@jax.jit
def train_step(state, xb, yb, rng):
dropout_rng, new_rng = jax.random.split(rng)
def loss_fn(p):
yhat = state.apply_fn({"params": p}, xb, deterministic=False, rngs={"dropout": dropout_rng})
loss = jnp.mean((yhat - yb) ** 2)
return loss
loss, grads = jax.value_and_grad(loss_fn)(state.params)
state = state.apply_gradients(grads=grads)
return state, loss, new_rng
@jax.jit
def eval_step(state, xb, yb):
yhat = state.apply_fn({"params": state.params}, xb, deterministic=True)
return jnp.mean((yhat - yb) ** 2)
# move to device once
Xtr_j = jnp.asarray(Xtr)
Ytr_j = jnp.asarray(Ytr)
Xva_j = jnp.asarray(Xva)
Yva_j = jnp.asarray(Yva)
best_params = state.params
best_val = float("inf")
curr_lr = float(cfg.init_lr)
epochs_no_gain = 0
def num_batches(n: int) -> int:
return int(np.ceil(n / cfg.batch_size))
# training loop
for epoch in range(1, int(cfg.max_epochs) + 1):
idx = np.arange(n_tr)
np.random.default_rng(epoch + cfg.seed).shuffle(idx)
train_losses = []
rng = self._rng
for bi in range(num_batches(n_tr)):
s = bi * cfg.batch_size
e = min((bi + 1) * cfg.batch_size, n_tr)
bidx = idx[s:e]
xb = Xtr_j[bidx]
yb = Ytr_j[bidx]
state, loss, rng = train_step(state, xb, yb, rng)
train_losses.append(float(loss))
self._rng = rng
tr_loss = float(np.mean(train_losses))
val_losses = []
for bi in range(num_batches(n_val)):
s = bi * cfg.batch_size
e = min((bi + 1) * cfg.batch_size, n_val)
xb = Xva_j[s:e]
yb = Yva_j[s:e]
val_losses.append(float(eval_step(state, xb, yb)))
va_loss = float(np.mean(val_losses))
print(f"[PTST] epoch {epoch:03d} | train {tr_loss:.6e} | val {va_loss:.6e} | lr {curr_lr:.2e}")
if va_loss + 1e-8 < best_val:
best_val = va_loss
best_params = state.params
epochs_no_gain = 0
else:
epochs_no_gain += 1
# plateau schedule
if epochs_no_gain >= int(cfg.patience):
if curr_lr > float(cfg.min_lr) * (1.0 + 1e-9):
curr_lr = max(float(cfg.min_lr), curr_lr * float(cfg.lr_decay))
print(f"[PTST] plateau → lowering LR to {curr_lr:.2e}")
params_now = state.params
state = train_state.TrainState.create(
apply_fn=state.apply_fn,
params=params_now,
tx=optax.adamw(learning_rate=curr_lr, weight_decay=0.0),
)
epochs_no_gain = 0
else:
print(f"[PTST] early stop: lr at min and no improvement (best val {best_val:.6e})")
break
# store best
self.state = state.replace(params=best_params)
self.params = self.state.params
# param count
self.param_count = int(sum(p.size for p in jax.tree_util.tree_leaves(self.params)))
print(f"[PTST] params: {self.param_count:,}")
# ------------------------------------------------------------
# Internal: one-shot predict (normalized space) for a batch
# ------------------------------------------------------------
def _predict_block_norm(self, ctx_norm_BLD: jnp.ndarray) -> jnp.ndarray:
"""
ctx_norm_BLD: (B, L_eff, D) normalized
returns: (B, pred_len, D) normalized
"""
B, L, D = ctx_norm_BLD.shape
assert L == self.L_eff
assert D == self.D
# channel-independent apply:
# reshape -> (B*D, L, 1)
x = ctx_norm_BLD.transpose(0, 2, 1)[:, :, :, None] # (B, D, L, 1)
x = x.reshape(B * D, L, 1)
yhat = self.model.apply({"params": self.params}, x, deterministic=True) # (B*D, pred_len)
yhat = yhat.reshape(B, D, self.pred_len) # (B,D,H)
yhat = yhat.transpose(0, 2, 1) # (B,H,D)
return yhat
# ------------------------------------------------------------
# Public API: forecast
# ------------------------------------------------------------
def __call__(self, prefix: np.ndarray, steps: int) -> np.ndarray:
"""
Forecast `steps` time points given prefix ending at forecast start.
prefix: (ell, D)
returns: (steps, D)
"""
X = _as_2d(prefix)
ell, D = X.shape
if D != self.D:
raise ValueError(f"PTST expected D={self.D}, got {D}.")
H = int(steps)
if H <= 0:
return np.zeros((0, self.D), dtype=np.float32)
# take last L_eff points (pad on left if needed)
if ell < self.L_eff:
pad_len = self.L_eff - ell
pad = np.repeat(X[:1], repeats=pad_len, axis=0)
ctx = np.concatenate([pad, X], axis=0)
else:
ctx = X[-self.L_eff:, :]
# normalize context
ctx_n = (ctx - self._mu) / self._sd # (L_eff, D)
preds_n_all = []
n_done = 0
while n_done < H:
ctx_n_j = jnp.asarray(ctx_n[None, :, :]) # (1,L_eff,D)
block_n = np.array(self._predict_block_norm(ctx_n_j)[0]) # (pred_len, D)
remaining = H - n_done
take = min(self.pred_len, remaining)
preds_n_all.append(block_n[:take])
n_done += take
# roll context
ctx_n = np.concatenate([ctx_n, block_n[:take]], axis=0)
ctx_n = ctx_n[-self.L_eff:, :]
preds_n = np.concatenate(preds_n_all, axis=0) # (H, D)
preds = preds_n * self._sd + self._mu
return preds
__all__ = ["PTST", "PTSTConfig"]
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