whitsmooth-rust 0.1.2

Batched robust Whittaker smoother (divided differences) implemented in Rust (PyO3).

whitsmooth_rust

A fast, compiled (no JIT warmup) implementation of a batched robust Whittaker smoother with divided differences in Rust, exposed to Python via PyO3.

It is designed for data shaped as many independent time series:

• S series (samples / pixels / bands / locations)
• T time points per series

and supports time- and series-varying weights (e.g. missing data, quality flags, IRLS robust weights).

This package provides both float64 and float32 implementations.

---

Installation

Install from PyPI (recommended)

python -m pip install --upgrade pip
python -m pip install whitsmooth_rust

Wheels are built in CI for:

• Python: CPython 3.9+
• Platforms: Linux (manylinux x86_64), macOS (x86_64 + arm64), Windows (x86_64)

Build locally (from source)

If you are on an unsupported platform (or want to build the latest code), install Rust and maturin:

python -m pip install maturin
git clone https://github.com/MarcYin/whitsmooth_rust_repo.git
cd whitsmooth_rust_repo
maturin develop --release

This builds and installs the extension into the current Python environment.

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Mathematical background

We solve a Whittaker-type penalized least squares problem for each series s:

$$ \min_{z_s}; \sum_{t=1}^T w_{s,t}(y_{s,t}-z_{s,t})^2 + \lambda \lVert D z_s \rVert^2 $$

• y_{s,t}: observation
• w_{s,t} >= 0: weight (0 means missing/ignored)
• D: divided-difference operator of order d defined on a strictly increasing sampling grid x
• λ (lambda): smoothing strength

The normal equations are:

$$ (\mathrm{diag}(w_s) + \lambda D^\top D + \text{ridge} I) z_s = w_s \odot y_s $$

P = D^T D is symmetric positive semidefinite and banded with half-bandwidth k = 2d. We store only the lower band Pb[j, i] = P[i, i-j].

We solve each system using an SPD banded Cholesky factorization:

$$ A = L L^\top $$

which exploits symmetry and banded structure.

---

Robust IRLS (iteratively reweighted least squares)

Robust smoothing down-weights outliers by iterating:

1. Solve Whittaker system with current weights
2. Compute residuals r = y - z
3. Estimate per-series scale (default: MAD)
4. Compute standardized residuals u = r / scale
5. Update robust weights w_rob(u) and repeat

Final weights per entry are:

$$ w_{total} = w_{base} \cdot w_{rob} $$

Supported robust weight functions:

• Tukey / Bisquare (hard rejection outside c)
• Huber (soft clipping)
• Cauchy
• Welsch
• Fair
• Hampel (3-parameter redescending)

Supported scale estimators:

• mad (default): scale = 1.4826 * median(|r|)
• huber: iterative Huber M-scale (more stable for heavy tails)

---

x normalization (recommended)

Because divided differences depend on the units/spacing of x, a fixed λ can mean different smoothness when sampling density changes. You can normalize x to approximately unit spacing:

• normalize="mean": average step becomes ~1
• normalize="median": median step becomes ~1 (robust)

This makes λ more comparable across datasets.

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Handling near-duplicate x (recommended for float32)

If your x has very small gaps (near-duplicate sampling positions), the divided-difference penalty can become ill-conditioned (especially in float32). By default, the robust solvers use merge_x_tol=1e-2 (set merge_x_tol=None to disable). Options:

• Use robust_whittaker_irls_f64 (most stable).
• Tune merge_x_tol to merge adjacent points within a tolerance (in input-x units).
• Increase eps and/or ridge for float32.

---

API overview

All functions use series-first layout for speed:

• y_st: shape (S, T)
• w_base_st: shape (S, T) or omitted

Build penalty band

• build_pb_f64(x, d=2, normalize=None, eps=None) -> (pb, k)
• build_pb_f32(x, d=2, normalize=None, eps=None) -> (pb, k)

Returns:

• pb: array of shape (k+1, T) storing lower band of P = D^T D
• k = 2d

Robust IRLS smoother

• robust_whittaker_irls_f64(...) -> z_st (or (z_st, w_total_st) if return_weights=True)
• robust_whittaker_irls_f32(...) -> z_st (or (z_st, w_total_st))

Parameters (both dtypes):

• x: strictly increasing sampling positions (length T)
• y_st: (S,T) observations (NaNs allowed; they will be treated as missing)
• w_base_st: (S,T) base weights (optional; if provided, NaNs in y are forced to 0 weight)
• lam: smoothing parameter λ (default: 10)
• d: difference order (default: 2)
• iterations: IRLS iterations (default: 1; typical 3..10)
• weighting: one of "tukey"|"huber"|"cauchy"|"welsch"|"fair"|"hampel" (default: "tukey")
• scale: "mad" or "huber" (default: "mad")
• ridge: small diagonal stabilizer (default: 1e-10; f32 may need larger values on difficult grids)
• normalize: None / "mean" / "median" (default: "mean")
• eps: numerical floor for stability (default: 1e-10; f32 may need larger values on difficult grids)
• merge_x_tol: tolerance (in input-x units) to merge near-duplicate sampling points by base-weighted averaging before solving (default: 1e-2, set to None to disable)
• parallel: parallelize across series (Rayon). Recommended when S is large. (default: True)
• tuning: optional tuple
  • for Tukey/Huber/Cauchy/Welsch/Fair: (0,0,c)
  • for Hampel: (a,b,c)
• return_weights: return final w_total_st as well (default: False)

---

Usage examples

Float64

import numpy as np
import whitsmooth_rust

rng = np.random.default_rng(0)
T, S = 2000, 1000
x = np.cumsum(rng.uniform(0.8, 1.2, size=T)).astype(np.float64)

y = rng.normal(size=(S, T)).astype(np.float64)
y[2, T//2] += 25.0
y[4, 10:25] = np.nan

w = rng.uniform(0.2, 1.0, size=(S, T)).astype(np.float64)
w[~np.isfinite(y)] = 0.0

z, wtot = whitsmooth_rust.robust_whittaker_irls_f64(
    x, y, w,
    lam=50.0, d=2, iterations=3,
    weighting="tukey",
    scale="mad",
    ridge=1e-10,
    normalize="mean",
    eps=1e-12,
    parallel=True,
    tuning=None,
    return_weights=True
)

Float32

x32 = x.astype(np.float32)
y32 = y.astype(np.float32)
w32 = w.astype(np.float32)

z32 = whitsmooth_rust.robust_whittaker_irls_f32(
    x32, y32, w32,
    lam=50.0, d=2, iterations=6,
    weighting="tukey",
    scale="mad",
    ridge=1e-6,
    normalize="mean",
    eps=1e-6,
    parallel=True,
    tuning=None,
    return_weights=False
)

If your data is (T,S)

Transpose when calling:

z_st = whitsmooth_rust.robust_whittaker_irls_f64(x, y_ts.T, w_ts.T, ...)
z_ts = z_st.T

---

Notes on performance

• The solver is SPD banded Cholesky, per series, with half-bandwidth k=2d.
• Parallelization is across series S.
• Float32 can be significantly faster and reduce memory footprint for very large S.
• For highly irregular / near-duplicate x, prefer merge_x_tol or robust_whittaker_irls_f64 (float32 may fallback to float64 internally).

---

License

MIT

---

Single-pass (non-robust) Whittaker solver

If you don't need IRLS robustness, you can run a single solve (much cheaper):

• whittaker_solve_f64(x, y_st, w_base_st=None, lam=10.0, d=2, ridge=1e-10, normalize="mean", eps=1e-10, parallel=True) -> z_st
• whittaker_solve_f32(x, y_st, w_base_st=None, lam=10.0, d=2, ridge=1e-10, normalize="mean", eps=1e-10, parallel=True) -> z_st

These solve: [ (\mathrm{diag}(w_s) + \lambda D^\top D + \text{ridge} I) z_s = w_s \odot y_s ] with no robust reweighting.

---

Benchmark script

This repo includes benchmark.py which times:

• single solve f64 / f32
• robust IRLS (Tukey) f64 / f32

Across multiple S values and plots runtime.

After installing the extension:

python benchmark.py

Optional: if you have SciPy installed, the benchmark can also compare against a sparse reference (looping over series).