Uniform-in-Phase-Space Data Selection with Iterative Normalizing Flows

TL;DR

This paper introduces a novel iterative normalizing flow-based method for selecting a representative subset of high-dimensional data points that uniformly cover the phase-space, improving data efficiency for machine learning applications.

Contribution

The paper presents a new data selection algorithm using normalizing flows to estimate data probability maps and iteratively select uniformly distributed data points in phase-space.

Findings

Effective in high-dimensional datasets

Enables data-efficient machine learning

Accurately estimates rare data point probabilities

Abstract

Improvements in computational and experimental capabilities are rapidly increasing the amount of scientific data that is routinely generated. In applications that are constrained by memory and computational intensity, excessively large datasets may hinder scientific discovery, making data reduction a critical component of data-driven methods. Datasets are growing in two directions: the number of data points and their dimensionality. Whereas dimension reduction typically aims at describing each data sample on lower-dimensional space, the focus here is on reducing the number of data points. A strategy is proposed to select data points such that they uniformly span the phase-space of the data. The algorithm proposed relies on estimating the probability map of the data and using it to construct an acceptance probability. An iterative method is used to accurately estimate the probability of the rare data points when only a small subset of the dataset is used to construct the probability map. Instead of binning the phase-space to estimate the probability map, its functional form is approximated with a normalizing flow. Therefore, the method naturally extends to high-dimensional datasets. The proposed framework is demonstrated as a viable pathway to enable data-efficient machine learning when abundant data is available. An implementation of the method is available in a companion repository (https://github.com/NREL/Phase-space-sampling).