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Developing a Machine Learning-Based Automated Patient Engagement Estimator for Telehealth: Algorithm Development and Validation Study.
JMIR Form Res
January 2025
Department of Computer Science, Purdue University, West Lafayett, IN, United States.
Background: Patient engagement is a critical but challenging public health priority in behavioral health care. During telehealth sessions, health care providers need to rely predominantly on verbal strategies rather than typical nonverbal cues to effectively engage patients. Hence, the typical patient engagement behaviors are now different, and health care provider training on telehealth patient engagement is unavailable or quite limited.
View Article and Find Full Text PDFPhaseless Auxiliary-Field Quantum Monte Carlo Method for Cavity-QED Matter Systems.
J Chem Theory Comput
January 2025
Center for Computational Quantum Physics, The Flatiron Institute, 162 Fifth Avenue, New York, New York, 10010, United States.
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulated in both the Coulomb and the dipole gauge. We verify its accuracy by benchmarking calculations on a set of small molecules against full configuration interaction and state-of-the-art QED coupled cluster (QED-CCSD) calculations.
View Article and Find Full Text PDFAb initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy.
J Chem Phys
January 2025
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
Ab initio calculations of electric field gradients (EFGs) in molecular crystals have advanced significantly due to the gauge including projector augmented wave (GIPAW) formalism, which accounts for the infinite periodicity in crystals. However, theoretical accuracies still lag behind experimental ones, making it challenging to distinguish experimentally distinguishable similar structures, a deficiency largely attributed to the limitation of GIPAW codes to generalized gradient approximation (GGA) density functional theory (DFT) functionals. In this study, we investigate whether hybrid DFT functionals can enhance the EFG calculation accuracy and the associated geometry optimization.
View Article and Find Full Text PDFEnvironmentally tolerant multifunctional eutectogel for highly sensitive wearable sensors.
Mater Horiz
January 2025
Institute of Biomedical Engineering, College of Medicine, Southwest Jiaotong University, Chengdu 610031, China.
Article Synopsis
- Flexible hydrogel sensors have limitations in sensitivity and freezing in low temperatures, hindering their applications.
- A new multifunctional eutectogel is developed through photopolymerization, offering properties like high transparency, anti-freezing, and self-healing.
- This eutectogel shows exceptional performance with a high gauge factor for strain sensitivity, making it promising for flexible electronics in cold conditions.
Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals.
J Chem Theory Comput
January 2025
Technische Universitát Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, Berlin D-10623, Germany.
Local hybrid functionals (LHs) use a real-space position-dependent admixture of exact exchange (EXX), governed by a local mixing function (LMF). The systematic construction of LMFs has been hampered over the years by a lack of exact physical constraints on their valence behavior. Here, we exploit a data-driven approach and train a new type of "n-LMF" as a relatively shallow neural network.
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