krrpm 0.9.9a1

Implementation of Kernel Ridge Regression Predictive Machine

KRRPM (Repository under construction)

Kernel Ridge Regression Predictive Machine

This repository contains an implementation of a Kernel Ridge Regression Predictive Machine, a non-parametric method for the probabilistic prediction of continuous values.

The implementation is available as a package that can be installed with pip

pip install krrpm

KRRPM

KRRPM[1] is a form of Conformal Predictive Distribution[2] which is a framework for non-parametric prior-free probabilistic prediction. The prediction for a test object is provided in the form of Cumulative Distribution Function for the label of test objects.

A key advantage is that, under minimal assumptions, the KRRPM produces calibrated predictions, i.e. the probabilities assigned to events correspond to the relative frequencies of those events, within statistical fluctuation. The only assumption is that training data and test data be i.i.d., that is, independent and identically distributed.

A gentle introduction to Conformal Predictive Distributions can be found in the Tutorial at [https://cml.rhul.ac.uk/people/ptocca/HomePage/COPA2020___Tutorial_on_Predictive_Distributions.pdf]

KRRPM Implementation

The KRRPM.py file implements the Kernel Ridge Regression Predictive Machine. The API it exposes has been kept as similar as possible to that of scikit-learn regressors. This makes it interoperable with the scikit-learn framework, allowing in particular the use of its parameter optimization facilities (e.g. GridSearchCV).

An instance of the KRRPM regressor is first created with the constructor KRRPM(), which takes a scalar a as regularization parameter and a choice of kernel. The regression can be then fit() on the training data. The predictions are obtained with the predict() method; in keeping with the scikit-learn conventions, the predict() method returns a vector with one scalar (as opposed to a distribution) for each supplied test object. The value corresponds to the median in the distribution computed for the test object. The predictive distributions are in a data attribute (predicted_distributions) of the regressor, which is populated when the predict() method is called. Each predictive distribution (which corresponds in a sense to a Cumulative Distribution Function, as mentioned above) is expressed as a step-wise function specified by an array of 'n' floats. The steps have all "height" 1/n and the elements of the array specify their location.

The implementation uses O(n^2) memory and O(n^3) time.

Some effort has been put into minimizing the use of memory. As a reference, a training set of 80,000 objects was used successfully to train a KRRPM model on a server with 132GB of RAM.

KRRPM Example

The notebook KRRPM-Example.ipynb in this repository provides a complete example of the application of KRRPM. It can be run by clicking on the badge below.

Acknowledgements

This implementation was developed while at the Centre for Reliable Machine Learning, Royal Holloway, University of London. The author is grateful to AstraZeneca for the grant R10911 "Automated Chemical Synthesis".

References

[1]: "Conformal Predictive Distributions with Kernels", V. Vovk et al., 2018 [https://link.springer.com/chapter/10.1007/978-3-319-99492-5_4]
[2]: "Nonparametric Predictive Distributions Based on Conformal Prediction", V. Vovk, 2019, [https://doi.org/10.1007/s10994-018-5755-8]