Guang Jun Nicholas Ang

Guang Jun Nicholas Ang, De Tao Irwin Chin, Bingquan Shen

Deep generative models have recently emerged as a promising de novo drug design method. In this respect, deep generative conditional variational autoencoder (CVAE) models are a powerful approach for generating novel molecules with desired drug-like properties. However, molecular graph-based models with disentanglement and multivariate explicit latent conditioning have not been fully elucidated. To address this, we proposed a molecular-graph $β$-CVAE model for de novo drug design. Here, we empirically tuned the value of disentanglement and assessed its ability to generate molecules with optimised univariate- or-multivariate properties. In particular, we optimised the octanol-water partition coefficient (ClogP), molar refractivity (CMR), quantitative estimate of drug-likeness (QED), and synthetic accessibility score (SAS). Results suggest that a lower $β$ value increases the uniqueness of generated molecules (exploration). Univariate optimisation results showed our model generated molecular property averages of ClogP = 41.07% $\pm$ 0.01% and CMR 66.76% $\pm$ 0.01% by the Ghose filter. Multivariate property optimisation results showed that our model generated an average of 30.07% $\pm$ 0.01% molecules for both desired properties. Furthermore, our model improved the QED and SAS (exploitation) of molecules generated. Together, these results suggest that the $β$-CVAE could balance exploration and exploitation through disentanglement and is a promising model for de novo drug design, thus providing a basis for future studies.

Guang Jun Nicholas Ang, Aritejh Kr Goil, Henryk Chan et al.

In a landscape characterized by heightened connectivity and mobility, coupled with a surge in cardiovascular ailments, the imperative to curtail healthcare expenses through remote monitoring of cardiovascular health has become more pronounced. The accurate detection and classification of cardiac arrhythmias are pivotal for diagnosing individuals with heart irregularities. This study underscores the feasibility of employing electrocardiograms (ECG) measurements in the home environment for real-time arrhythmia detection. Presenting a fresh application for arrhythmia detection, this paper leverages the cutting-edge You-Only-Look-Once (YOLO)v8 algorithm to categorize single-lead ECG signals. We introduce a novel loss-modified YOLOv8 model, fine-tuned on the MIT-BIH arrhythmia dataset, enabling real-time continuous monitoring. The obtained results substantiate the efficacy of our approach, with the model attaining an average accuracy of 99.5% and 0.992 mAP@50, and a rapid detection time of 0.002 seconds on an NVIDIA Tesla V100. Our investigation exemplifies the potential of real-time arrhythmia detection, enabling users to visually interpret the model output within the comfort of their homes. Furthermore, this study lays the groundwork for an extension into a real-time explainable AI (XAI) model capable of deployment in the healthcare sector, thereby significantly advancing the realm of healthcare solutions.