//! # Ridge Regression //! //! [Linear regression](../linear_regression/index.html) is the standard algorithm for predicting a quantitative response \\(y\\) on the basis of a linear combination of explanatory variables \\(X\\) //! that assumes that there is approximately a linear relationship between \\(X\\) and \\(y\\). //! Ridge regression is an extension to linear regression that adds L2 regularization term to the loss function during training. //! This term encourages simpler models that have smaller coefficient values. //! //! In ridge regression coefficients \\(\beta_0, \beta_0, ... \beta_n\\) are are estimated by solving //! //! \\[\hat{\beta} = (X^TX + \alpha I)^{-1}X^Ty \\] //! //! where \\(\alpha \geq 0\\) is a tuning parameter that controls strength of regularization. When \\(\alpha = 0\\) the penalty term has no effect, and ridge regression will produce the least squares estimates. //! However, as \\(\alpha \rightarrow \infty\\), the impact of the shrinkage penalty grows, and the ridge regression coefficient estimates will approach zero. //! //! `smartcore` uses [SVD](../../linalg/svd/index.html) and [Cholesky](../../linalg/cholesky/index.html) matrix decomposition to find estimates of \\(\hat{\beta}\\). //! The Cholesky decomposition is more computationally efficient and more numerically stable than calculating the normal equation directly, //! but does not work for all data matrices. Unlike the Cholesky decomposition, all matrices have an SVD decomposition. //! //! Example: //! //! ``` //! use smartcore::linalg::basic::matrix::DenseMatrix; //! use smartcore::linear::ridge_regression::*; //! //! // Longley dataset (https://www.statsmodels.org/stable/datasets/generated/longley.html) //! let x = DenseMatrix::from_2d_array(&[ //! &[234.289, 235.6, 159.0, 107.608, 1947., 60.323], //! &[259.426, 232.5, 145.6, 108.632, 1948., 61.122], //! &[258.054, 368.2, 161.6, 109.773, 1949., 60.171], //! &[284.599, 335.1, 165.0, 110.929, 1950., 61.187], //! &[328.975, 209.9, 309.9, 112.075, 1951., 63.221], //! &[346.999, 193.2, 359.4, 113.270, 1952., 63.639], //! &[365.385, 187.0, 354.7, 115.094, 1953., 64.989], //! &[363.112, 357.8, 335.0, 116.219, 1954., 63.761], //! &[397.469, 290.4, 304.8, 117.388, 1955., 66.019], //! &[419.180, 282.2, 285.7, 118.734, 1956., 67.857], //! &[442.769, 293.6, 279.8, 120.445, 1957., 68.169], //! &[444.546, 468.1, 263.7, 121.950, 1958., 66.513], //! &[482.704, 381.3, 255.2, 123.366, 1959., 68.655], //! &[502.601, 393.1, 251.4, 125.368, 1960., 69.564], //! &[518.173, 480.6, 257.2, 127.852, 1961., 69.331], //! &[554.894, 400.7, 282.7, 130.081, 1962., 70.551], //! ]).unwrap(); //! //! let y: Vec = vec![83.0, 88.5, 88.2, 89.5, 96.2, 98.1, 99.0, //! 100.0, 101.2, 104.6, 108.4, 110.8, 112.6, 114.2, 115.7, 116.9]; //! //! let y_hat = RidgeRegression::fit(&x, &y, RidgeRegressionParameters::default().with_alpha(0.1)). //! and_then(|lr| lr.predict(&x)).unwrap(); //! ``` //! //! ## References: //! //! * ["An Introduction to Statistical Learning", James G., Witten D., Hastie T., Tibshirani R., 6.2. Shrinkage Methods](http://faculty.marshall.usc.edu/gareth-james/ISL/) //! * ["Numerical Recipes: The Art of Scientific Computing", Press W.H., Teukolsky S.A., Vetterling W.T, Flannery B.P, 3rd ed., Section 15.4 General Linear Least Squares](http://numerical.recipes/) //! //! //! use std::fmt::Debug; use std::marker::PhantomData; #[cfg(feature = "serde")] use serde::{Deserialize, Serialize}; use crate::api::{Predictor, SupervisedEstimator}; use crate::error::Failed; use crate::linalg::basic::arrays::{Array1, Array2}; use crate::linalg::traits::cholesky::CholeskyDecomposable; use crate::linalg::traits::svd::SVDDecomposable; use crate::numbers::basenum::Number; use crate::numbers::realnum::RealNumber; #[cfg_attr(feature = "serde", derive(Serialize, Deserialize))] #[derive(Debug, Clone, Eq, PartialEq, Default)] /// Approach to use for estimation of regression coefficients. Cholesky is more efficient but SVD is more stable. pub enum RidgeRegressionSolverName { /// Cholesky decomposition, see [Cholesky](../../linalg/cholesky/index.html) #[default] Cholesky, /// SVD decomposition, see [SVD](../../linalg/svd/index.html) SVD, } /// Ridge Regression parameters #[cfg_attr(feature = "serde", derive(Serialize, Deserialize))] #[derive(Debug, Clone)] pub struct RidgeRegressionParameters { /// Solver to use for estimation of regression coefficients. pub solver: RidgeRegressionSolverName, /// Controls the strength of the penalty to the loss function. pub alpha: T, /// If true the regressors X will be normalized before regression /// by subtracting the mean and dividing by the standard deviation. pub normalize: bool, } /// Ridge Regression grid search parameters #[cfg_attr(feature = "serde", derive(Serialize, Deserialize))] #[derive(Debug, Clone)] pub struct RidgeRegressionSearchParameters { #[cfg_attr(feature = "serde", serde(default))] /// Solver to use for estimation of regression coefficients. pub solver: Vec, #[cfg_attr(feature = "serde", serde(default))] /// Regularization parameter. pub alpha: Vec, #[cfg_attr(feature = "serde", serde(default))] /// If true the regressors X will be normalized before regression /// by subtracting the mean and dividing by the standard deviation. pub normalize: Vec, } /// Ridge Regression grid search iterator pub struct RidgeRegressionSearchParametersIterator { ridge_regression_search_parameters: RidgeRegressionSearchParameters, current_solver: usize, current_alpha: usize, current_normalize: usize, } impl IntoIterator for RidgeRegressionSearchParameters { type Item = RidgeRegressionParameters; type IntoIter = RidgeRegressionSearchParametersIterator; fn into_iter(self) -> Self::IntoIter { RidgeRegressionSearchParametersIterator { ridge_regression_search_parameters: self, current_solver: 0, current_alpha: 0, current_normalize: 0, } } } impl Iterator for RidgeRegressionSearchParametersIterator { type Item = RidgeRegressionParameters; fn next(&mut self) -> Option { if self.current_alpha == self.ridge_regression_search_parameters.alpha.len() && self.current_solver == self.ridge_regression_search_parameters.solver.len() { return None; } let next = RidgeRegressionParameters { solver: self.ridge_regression_search_parameters.solver[self.current_solver].clone(), alpha: self.ridge_regression_search_parameters.alpha[self.current_alpha], normalize: self.ridge_regression_search_parameters.normalize[self.current_normalize], }; if self.current_alpha + 1 < self.ridge_regression_search_parameters.alpha.len() { self.current_alpha += 1; } else if self.current_solver + 1 < self.ridge_regression_search_parameters.solver.len() { self.current_alpha = 0; self.current_solver += 1; } else if self.current_normalize + 1 < self.ridge_regression_search_parameters.normalize.len() { self.current_alpha = 0; self.current_solver = 0; self.current_normalize += 1; } else { self.current_alpha += 1; self.current_solver += 1; self.current_normalize += 1; } Some(next) } } impl Default for RidgeRegressionSearchParameters { fn default() -> Self { let default_params = RidgeRegressionParameters::default(); RidgeRegressionSearchParameters { solver: vec![default_params.solver], alpha: vec![default_params.alpha], normalize: vec![default_params.normalize], } } } /// Ridge regression #[cfg_attr(feature = "serde", derive(Serialize, Deserialize))] #[derive(Debug)] pub struct RidgeRegression< TX: Number + RealNumber, TY: Number, X: Array2 + CholeskyDecomposable + SVDDecomposable, Y: Array1, > { coefficients: Option, intercept: Option, _phantom_ty: PhantomData, _phantom_y: PhantomData, } impl RidgeRegressionParameters { /// Regularization parameter. pub fn with_alpha(mut self, alpha: T) -> Self { self.alpha = alpha; self } /// Solver to use for estimation of regression coefficients. pub fn with_solver(mut self, solver: RidgeRegressionSolverName) -> Self { self.solver = solver; self } /// If True, the regressors X will be normalized before regression by subtracting the mean and dividing by the standard deviation. pub fn with_normalize(mut self, normalize: bool) -> Self { self.normalize = normalize; self } } impl Default for RidgeRegressionParameters { fn default() -> Self { RidgeRegressionParameters { solver: RidgeRegressionSolverName::default(), alpha: T::from_f64(1.0).unwrap(), normalize: true, } } } impl< TX: Number + RealNumber, TY: Number, X: Array2 + CholeskyDecomposable + SVDDecomposable, Y: Array1, > PartialEq for RidgeRegression { fn eq(&self, other: &Self) -> bool { self.intercept() == other.intercept() && self.coefficients().shape() == other.coefficients().shape() && self .coefficients() .iterator(0) .zip(other.coefficients().iterator(0)) .all(|(&a, &b)| (a - b).abs() <= TX::epsilon()) } } impl< TX: Number + RealNumber, TY: Number, X: Array2 + CholeskyDecomposable + SVDDecomposable, Y: Array1, > SupervisedEstimator> for RidgeRegression { fn new() -> Self { Self { coefficients: Option::None, intercept: Option::None, _phantom_ty: PhantomData, _phantom_y: PhantomData, } } fn fit(x: &X, y: &Y, parameters: RidgeRegressionParameters) -> Result { RidgeRegression::fit(x, y, parameters) } } impl< TX: Number + RealNumber, TY: Number, X: Array2 + CholeskyDecomposable + SVDDecomposable, Y: Array1, > Predictor for RidgeRegression { fn predict(&self, x: &X) -> Result { self.predict(x) } } impl< TX: Number + RealNumber, TY: Number, X: Array2 + CholeskyDecomposable + SVDDecomposable, Y: Array1, > RidgeRegression { /// Fits ridge regression to your data. /// * `x` - _NxM_ matrix with _N_ observations and _M_ features in each observation. /// * `y` - target values /// * `parameters` - other parameters, use `Default::default()` to set parameters to default values. pub fn fit( x: &X, y: &Y, parameters: RidgeRegressionParameters, ) -> Result, Failed> { //w = inv(X^t X + alpha*Id) * X.T y let (n, p) = x.shape(); if n <= p { return Err(Failed::fit( "Number of rows in X should be >= number of columns in X", )); } if y.shape() != n { return Err(Failed::fit("Number of rows in X should = len(y)")); } let y_column = X::from_iterator( y.iterator(0).map(|&v| TX::from(v).unwrap()), y.shape(), 1, 0, ); let (w, b) = if parameters.normalize { let (scaled_x, col_mean, col_std) = Self::rescale_x(x)?; let x_t = scaled_x.transpose(); let x_t_y = x_t.matmul(&y_column); let mut x_t_x = x_t.matmul(&scaled_x); for i in 0..p { x_t_x.add_element_mut((i, i), parameters.alpha); } let mut w = match parameters.solver { RidgeRegressionSolverName::Cholesky => x_t_x.cholesky_solve_mut(x_t_y)?, RidgeRegressionSolverName::SVD => x_t_x.svd_solve_mut(x_t_y)?, }; for (i, col_std_i) in col_std.iter().enumerate().take(p) { w.set((i, 0), *w.get((i, 0)) / *col_std_i); } let mut b = TX::zero(); for (i, col_mean_i) in col_mean.iter().enumerate().take(p) { b += *w.get((i, 0)) * *col_mean_i; } let b = TX::from_f64(y.mean_by()).unwrap() - b; (w, b) } else { let x_t = x.transpose(); let x_t_y = x_t.matmul(&y_column); let mut x_t_x = x_t.matmul(x); for i in 0..p { x_t_x.add_element_mut((i, i), parameters.alpha); } let w = match parameters.solver { RidgeRegressionSolverName::Cholesky => x_t_x.cholesky_solve_mut(x_t_y)?, RidgeRegressionSolverName::SVD => x_t_x.svd_solve_mut(x_t_y)?, }; (w, TX::zero()) }; Ok(RidgeRegression { intercept: Some(b), coefficients: Some(w), _phantom_ty: PhantomData, _phantom_y: PhantomData, }) } fn rescale_x(x: &X) -> Result<(X, Vec, Vec), Failed> { let col_mean: Vec = x .mean_by(0) .iter() .map(|&v| TX::from_f64(v).unwrap()) .collect(); let col_std: Vec = x .std_dev(0) .iter() .map(|&v| TX::from_f64(v).unwrap()) .collect(); for (i, col_std_i) in col_std.iter().enumerate() { if (*col_std_i - TX::zero()).abs() < TX::epsilon() { return Err(Failed::fit(&format!("Cannot rescale constant column {i}"))); } } let mut scaled_x = x.clone(); scaled_x.scale_mut(&col_mean, &col_std, 0); Ok((scaled_x, col_mean, col_std)) } /// Predict target values from `x` /// * `x` - _KxM_ data where _K_ is number of observations and _M_ is number of features. pub fn predict(&self, x: &X) -> Result { let (nrows, _) = x.shape(); let mut y_hat = x.matmul(self.coefficients()); y_hat.add_mut(&X::fill(nrows, 1, self.intercept.unwrap())); Ok(Y::from_iterator( y_hat.iterator(0).map(|&v| TY::from(v).unwrap()), nrows, )) } /// Get estimates regression coefficients pub fn coefficients(&self) -> &X { self.coefficients.as_ref().unwrap() } /// Get estimate of intercept pub fn intercept(&self) -> &TX { self.intercept.as_ref().unwrap() } } #[cfg(test)] mod tests { use super::*; use crate::linalg::basic::matrix::DenseMatrix; use crate::metrics::mean_absolute_error; #[test] fn search_parameters() { let parameters = RidgeRegressionSearchParameters { alpha: vec![0., 1.], ..Default::default() }; let mut iter = parameters.into_iter(); assert_eq!(iter.next().unwrap().alpha, 0.); assert_eq!( iter.next().unwrap().solver, RidgeRegressionSolverName::Cholesky ); assert!(iter.next().is_none()); } #[cfg_attr( all(target_arch = "wasm32", not(target_os = "wasi")), wasm_bindgen_test::wasm_bindgen_test )] #[test] fn ridge_fit_predict() { let x = DenseMatrix::from_2d_array(&[ &[234.289, 235.6, 159.0, 107.608, 1947., 60.323], &[259.426, 232.5, 145.6, 108.632, 1948., 61.122], &[258.054, 368.2, 161.6, 109.773, 1949., 60.171], &[284.599, 335.1, 165.0, 110.929, 1950., 61.187], &[328.975, 209.9, 309.9, 112.075, 1951., 63.221], &[346.999, 193.2, 359.4, 113.270, 1952., 63.639], &[365.385, 187.0, 354.7, 115.094, 1953., 64.989], &[363.112, 357.8, 335.0, 116.219, 1954., 63.761], &[397.469, 290.4, 304.8, 117.388, 1955., 66.019], &[419.180, 282.2, 285.7, 118.734, 1956., 67.857], &[442.769, 293.6, 279.8, 120.445, 1957., 68.169], &[444.546, 468.1, 263.7, 121.950, 1958., 66.513], &[482.704, 381.3, 255.2, 123.366, 1959., 68.655], &[502.601, 393.1, 251.4, 125.368, 1960., 69.564], &[518.173, 480.6, 257.2, 127.852, 1961., 69.331], &[554.894, 400.7, 282.7, 130.081, 1962., 70.551], ]) .unwrap(); let y: Vec = vec![ 83.0, 88.5, 88.2, 89.5, 96.2, 98.1, 99.0, 100.0, 101.2, 104.6, 108.4, 110.8, 112.6, 114.2, 115.7, 116.9, ]; let y_hat_cholesky = RidgeRegression::fit( &x, &y, RidgeRegressionParameters { solver: RidgeRegressionSolverName::Cholesky, alpha: 0.1, normalize: true, }, ) .and_then(|lr| lr.predict(&x)) .unwrap(); assert!(mean_absolute_error(&y_hat_cholesky, &y) < 2.0); let y_hat_svd = RidgeRegression::fit( &x, &y, RidgeRegressionParameters { solver: RidgeRegressionSolverName::SVD, alpha: 0.1, normalize: false, }, ) .and_then(|lr| lr.predict(&x)) .unwrap(); assert!(mean_absolute_error(&y_hat_svd, &y) < 2.0); } // TODO: implement serialization for new DenseMatrix // #[cfg_attr(all(target_arch = "wasm32", not(target_os = "wasi")), wasm_bindgen_test::wasm_bindgen_test)] // #[test] // #[cfg(feature = "serde")] // fn serde() { // let x = DenseMatrix::from_2d_array(&[ // &[234.289, 235.6, 159.0, 107.608, 1947., 60.323], // &[259.426, 232.5, 145.6, 108.632, 1948., 61.122], // &[258.054, 368.2, 161.6, 109.773, 1949., 60.171], // &[284.599, 335.1, 165.0, 110.929, 1950., 61.187], // &[328.975, 209.9, 309.9, 112.075, 1951., 63.221], // &[346.999, 193.2, 359.4, 113.270, 1952., 63.639], // &[365.385, 187.0, 354.7, 115.094, 1953., 64.989], // &[363.112, 357.8, 335.0, 116.219, 1954., 63.761], // &[397.469, 290.4, 304.8, 117.388, 1955., 66.019], // &[419.180, 282.2, 285.7, 118.734, 1956., 67.857], // &[442.769, 293.6, 279.8, 120.445, 1957., 68.169], // &[444.546, 468.1, 263.7, 121.950, 1958., 66.513], // &[482.704, 381.3, 255.2, 123.366, 1959., 68.655], // &[502.601, 393.1, 251.4, 125.368, 1960., 69.564], // &[518.173, 480.6, 257.2, 127.852, 1961., 69.331], // &[554.894, 400.7, 282.7, 130.081, 1962., 70.551], // ]).unwrap(); // let y = vec![ // 83.0, 88.5, 88.2, 89.5, 96.2, 98.1, 99.0, 100.0, 101.2, 104.6, 108.4, 110.8, 112.6, // 114.2, 115.7, 116.9, // ]; // let lr = RidgeRegression::fit(&x, &y, Default::default()).unwrap(); // let deserialized_lr: RidgeRegression, Vec> = // serde_json::from_str(&serde_json::to_string(&lr).unwrap()).unwrap(); // assert_eq!(lr, deserialized_lr); // } }