Partial Least Squares Regression Python Packages

process-improve

Python toolkit for analysis of industrial process data; multivariate analysis, designed experiments, process monitoring.

pyopls

A Python 3 implementation of orthogonal projection to latent structures

ikpls

Fast CPU and GPU Python implementations of Improved Kernel Partial Least Squares (PLS) by Dayal and MacGregor (1997) and Fast Partition-Based Cross-Validation With Centering and Scaling for XTX and XTY by Engstrøm and Jensen (2025). This package also includes options to use sample weights for PLS modeling.

cvmatrix

Computation of training set (X^T * W * X) and (X^T * W * Y) or (X^T * X) and (X^T * Y) in a cross-validation setting using the fast algorithms by Engstrøm and Jensen (2025).

hoggorm

Explorative multivariate statistics in Python

pydatafitting

Specialized linear, polynomial (including equality constraints on points and slopes), multivariate and nonlinear regression/curve fitting functions.

scikit-opls

Orthogonal PLS (OPLS / OPLS-DA) with a scikit-learn-compatible API