AbstractMachine learning methods show great promise in predicting metabolic pathways at different levels of biological organization. However, several complications remain that can degrade prediction performance including inadequately labeled training data, missing feature information, and inherent imbalances in the distribution of enzymes and pathways within a dataset. This class imbalance problem is commonly encountered by the machine learning community when the proportion of instances over class labels within a dataset are uneven, resulting in poor predictive performance for underrepresented classes. Here, we present leADS, multi-label learning based on active dataset subsampling, that leverages the idea of subsampling points from a pool of data to reduce the negative impact of training loss due to class imbalance. Specifically, leADS performs an iterative process to: (i)-construct an acquisition model in an ensemble framework; (ii) select informative points using an appropriate acquisition function; and (iii) train on selected samples. Multiple base learners are implemented in parallel where each is assigned a portion of labeled training data to learn pathways. We benchmark leADS using a corpora of 10 experimental datasets manifesting diverse multi-label properties used in previous pathway prediction studies, including manually curated organismal genomes, synthetic microbial communities and low complexity microbial communities. Resulting performance metrics equaled or exceeded previously reported machine learning methods for both organismal and multi-organismal genomes while establishing an extensible framework for navigating class imbalances across diverse real world datasets.Availability and implementationThe software package, and installation instructions are published on github.com/[email protected]
Multi-label pathway prediction based on active dataset subsampling
