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The objective of this study is to validate reduced graphene oxide (RGO)-based volatile organic compounds (VOC) sensors, assembled by simple and low-cost manufacturing, for the detection of disease-related VOCs in human breath using machine learning (ML) algorithms. RGO films were functionalized by four different metalloporphryins to assemble cross-sensitive chemiresistive sensors with different sensing properties. This work demonstrated how different ML algorithms affect the discrimination capabilities of RGO–based VOC sensors. In addition, an ML-based disease classifier was derived to discriminate healthy vs. unhealthy individuals based on breath sample data. The results show that our ML models could predict the presence of disease-related VOC compounds of interest with a minimum accuracy and F1-score of 91.7% and 83.3%, respectively, and discriminate chronic kidney disease breath with a high accuracy, 91.7%. 

Abstract How to design experiments that accelerate knowledge discovery on complex biological landscapes remains a tantalizing question. We present an optimal experimental design method (coined OPEX) to identify informative omics experiments using machine learning models for both experimental space exploration and model training. OPEX-guided exploration ofEscherichia coli’s populations exposed to biocide and antibiotic combinations lead to more accurate predictive models of gene expression with 44% less data. Analysis of the proposed experiments shows that broad exploration of the experimental space followed by fine-tuning emerges as the optimal strategy. Additionally, analysis of the experimental data reveals 29 cases of cross-stress protection and 4 cases of cross-stress vulnerability. Further validation reveals the central role of chaperones, stress response proteins and transport pumps in cross-stress exposure. This work demonstrates how active learning can be used to guide omics data collection for training predictive models, making evidence-driven decisions and accelerating knowledge discovery in life sciences.