John Z. H. Zhang

Nasim Montazeri, Stone Yang, Dominik Luszczynski et al.

Study Objectives: Wrist accelerometry is widely used for inferring sleep-wake state. Previous works demonstrated poor wake detection, without cross-device generalizability and validation in different age range and sleep disorders. We developed a robust deep learning model for to detect sleep-wakefulness from triaxial accelerometry and evaluated its validity across three devices and in a large adult population spanning a wide range of ages with and without sleep disorders. Methods: We collected wrist accelerometry simultaneous to polysomnography (PSG) in 453 adults undergoing clinical sleep testing at a tertiary care sleep laboratory, using three devices. We extracted features in 30-second epochs and trained a 3-class model to detect wake, sleep, and sleep with arousals, which was then collapsed into wake vs. sleep using a decision tree. To enhance wake detection, the model was specifically trained on randomly selected subjects with low sleep efficiency and/or high arousal index from one device recording and then tested on the remaining recordings. Results: The model showed high performance with F1 Score of 0.86, sensitivity (sleep) of 0.87, and specificity (wakefulness) of 0.78, and significant and moderate correlation to PSG in predicting total sleep time (R=0.69) and sleep efficiency (R=0.63). Model performance was robust to the presence of sleep disorders, including sleep apnea and periodic limb movements in sleep, and was consistent across all three models of accelerometer. Conclusions: We present a deep model to detect sleep-wakefulness from actigraphy in adults with relative robustness to the presence of sleep disorders and generalizability across diverse commonly used wrist accelerometers.

Jinzhe Zeng, Liqun Cao, Mingyuan Xu et al.

Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details and can help us better interpret chemical reaction mechanisms. In this study, two reference datasets were constructed and corresponding neural network (NN) potentials were trained based on them. For given large-scale reaction systems, the NN potentials can predict the potential energy and atomic forces of DFT precision, while it is orders of magnitude faster than the conventional DFT calculation. With these two models, reactive MD simulations were performed to explore the combustion mechanisms of hydrogen and methane. Benefit from the high efficiency of the NN model, nanosecond MD trajectories for large-scale systems containing hundreds of atoms were produced and detailed combustion mechanism was obtained. Through further development, the algorithms in this study can be used to explore and discovery reaction mechanisms of many complex reaction systems, such as combustion, synthesis, and heterogeneous catalysis without any predefined reaction coordinates and elementary reaction steps.