Showing 1 - 20 results of 41 for search '(( algorithm both function ) OR ( ((algorithm setup) OR (algorithm based)) function ))~', query time: 0.18s Refine Results
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    A Solvent Selection Framework for Porous Organic Polymers by Xue Fang (648169)

    Published 2025
    “…This approach requires ultraviolet and visible (UV/vis) absorbance data, measured for a number of candidate solvents using a standard laboratory setup. Based on these measurements, <i>MLoc</i> determines the HSPs for novel porous organic materials using a centroid-location algorithm based on Hansen distance. …”
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    Data_Sheet_1_Investigating Bayesian optimization for expensive-to-evaluate black box functions: Application in fluid dynamics.pdf by Mike Diessner (14236922)

    Published 2022
    “…It investigates the choice of acquisition function, the effect of different numbers of training samples, the exact and Monte Carlo (MC) based calculation of acquisition functions, and both single-point and multi-point optimization. …”
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    Akt1 prodigiosin docking and dynamic molecular by Fares ELGHALI (18467655)

    Published 2024
    “…Long-range electrostatic interactions were calculated using the particle-mesh Ewald (PME) algorithm, with a real space cutoff of 1.2 nm. (8) Initial Velocities Assignment: Initial velocities of particles were assigned based on Maxwell distributions to set the system in motion. (9) Molecular Dynamics Simulation: tow simulations have been performed between 10 and 100 nanosecond (ns) with sampling of each 5 ns, MD simulation was conducted to observe and analyze the system's behavior over an extended period. (10) Analysis: Various parameters including root mean square deviations (RMSD), residue root means square fluctuation (RMSF), number of hydrogen bonds (HB), radius of gyration (Rg) were calculated to analyze the system's dynamics and interactions. …”