Boosting the performance of anomalous diffusion classifiers with the proper choice of features

TL;DR

This paper presents a feature-based machine learning approach using extreme gradient boosting to classify types of anomalous diffusion, achieving accuracy comparable to neural network methods by selecting proper features.

Contribution

It introduces a novel feature set for anomalous diffusion classification and demonstrates improved performance of traditional machine learning over deep learning in this context.

Findings

Achieved 83% classification accuracy.

Feature selection significantly improves classifier performance.

Traditional machine learning can rival neural networks with proper features.

Abstract

Understanding and identifying different types of single molecules' diffusion that occur in a broad range of systems (including living matter) is extremely important, as it can provide information on the physical and chemical characteristics of particles' surroundings. In recent years, an ever-growing number of methods have been proposed to overcome some of the limitations of the mean-squared displacements approach to tracer diffusion. In March 2020, the Anomalous Diffusion (AnDi) Challenge was launched by a community of international scientists to provide a framework for an objective comparison of the available methods for anomalous diffusion. In this paper, we introduce a feature-based machine learning method developed in response to Task 2 of the challenge, i.e. the classification of different types of diffusion. We discuss two sets of attributes that may be used for the classification of single-particle tracking data. The first one was proposed as our contribution to the AnDi Challenge. The latter is the result of our attempt to improve the performance of the classifier after the deadline of the competition. Extreme gradient boosting was used as the classification model. Although the deep-learning approach constitutes the state-of-the-art technology for data classification in many domains, we deliberately decided to pick this traditional machine learning algorithm due to its superior interpretability. After the extension of the feature set our classifier achieved the accuracy of 0.83, which is comparable with the top methods based on neural networks.