A strategy is presented to implement Gaussian process potentials in molecular simulations through parallel programming. Attention is focused on the three-body nonadditive energy, though all algorithms extend straightforwardly to the additive energy. The method to distribute pairs and triplets between processes is general to all potentials. Results are presented for a simulation box of argon, including full box and atom displacement calculations, which are relevant to Monte Carlo simulation. Data on speed-up are presented for up to 120 processes across four nodes. A 4-fold speed-up is observed over five processes, extending to 20-fold over 40 processes and 30-fold over 120 processes.
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http://dx.doi.org/10.1021/acs.jctc.3c00113 | DOI Listing |
Biometrics
January 2025
Department of Biostatistics, Brown University, Providence, RI 02912, United States.
Motivated by the need for computationally tractable spatial methods in neuroimaging studies, we develop a distributed and integrated framework for estimation and inference of Gaussian process model parameters with ultra-high-dimensional likelihoods. We propose a shift in viewpoint from whole to local data perspectives that is rooted in distributed model building and integrated estimation and inference. The framework's backbone is a computationally and statistically efficient integration procedure that simultaneously incorporates dependence within and between spatial resolutions in a recursively partitioned spatial domain.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
School of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 China. Electronic address:
Hypothesis: The depth of research into the mechanism of droplet impacting structured surfaces dictates the efficacy of their applications. The impact stress generated when a droplet impacts a surface is a pivotal factor influencing the efficiency of surface applications, ultimately determining the extent of surface wear. Despite the systematic examination of impact force, there remains a scarcity of research on impact stress and its mitigation strategies.
View Article and Find Full Text PDFFood Chem
January 2025
Life Quality Engineering Interest Group, School of Chemical and Environmental Engineering, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, Jiangsu 215123, China. Electronic address:
Mastication is essential for preparing food bolus for swallowing and digestion. This study employed the bio-inspired oral simulator (iBOMS-III) to investigate the effects of mastication on physical properties and starch hydrolysis of normal rice (NR) and high-amylose rice (HR), while validating its results through comparison with in vivo data from human subjects. The median particle size (d) of NR (1.
View Article and Find Full Text PDFHeart Lung
January 2025
Sakarya University, Faculty of Medicine, Department of Emergency, Sakarya, Türkiye. Electronic address:
Background: While clinical indicators for synchronized cardioversion in regular supraventricular tachycardias are well-established, their application by prehospital emergency medical services (EMS) still needs to be explored.
Objective: The purpose of this study was to evaluate the factors influencing the decision-making process of prehospital EMS personnel to perform synchronized cardioversion in adults with narrow QRS regular tachyarrhythmias.
Methods: This descriptive study included 598 paramedics actively engaged in prehospital EMS.
J Comput Chem
January 2025
Scuola Superiore Meridionale, Napoli, Italy.
Light-driven molecular rotary motors are nanometric machines able to convert light into unidirectional motions. Several types of molecular motors have been developed to better respond to light stimuli, opening new avenues for developing smart materials ranging from nanomedicine to robotics. They have great importance in the scientific research across various disciplines, but a detailed comprehension of the underlying ultrafast photophysics immediately after photo-excitation, that is, Franck-Condon region characterization, is not fully achieved yet.
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