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algorithms linear » algorithms under (Expand Search), algorithms less (Expand Search), algorithm lennard (Expand Search)
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Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications
Published 2023“…This enables the accurate modeling of large systems with complex electronic structures, as illustrated on open-shell organic radicals and transition-metal complexes of up to 179 atoms as well as on challenging biochemical systems, including up to 601 atoms and 11,000 basis functions. While the protein models involve difficulties for local approximations, such as the spin states of a bounded iron ion or an extremely delocalized singly occupied orbital, the corresponding single-node LNO-CCSD(T) computations were feasible in a matter of days with 10s to 100 GB of memory use. …”
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Locally sparse function-on-function regression
Published 2022“…<p>In functional data analysis, functional linear regression has attracted significant attention recently. …”
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Flowchart of whale flock optimization algorithm.
Published 2024“…<i>camphora</i> growth was established using the multiple linear regression (MLR), partial least squares (PLS), support vector regression (SVR), random forest (RF), radial basis function neural network (RBFNN), back propagation neural network (BPNN), and whale optimization algorithm (WOA)-optimized BPNN models. …”
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Sensor value scenario for fuzzy logic algorithm.
Published 2025“…Furthermore, crop yield is predicted using Linear Regression and Random Forest, achieving accuracies of 93.49% and 95.87%, respectively, while using RMSE (Root Mean Squared Error) as the loss function. …”
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A fast algorithm for the accelerated failure time model with high-dimensional time-to-event data
Published 2021“…This can be done by using a second-order approximation of the smoothed estimating function and coordinate decent algorithm. …”
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Explained variance ration of the PCA algorithm.
Published 2025“…We developed a mechanism which converts a given medical image to a spectral space which have a base set composed of special functions. …”
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The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting
Published 2025“…For any target object (shell pair or auxiliary shell), one might envision that the bubbles “carve” out what might be referred to as a “far-field surface”. Using the default settings determined in this work, we demonstrate that the algorithm reaches submicro-Eh and even nano-Eh accuracy in the total Coulomb energy for systems as large as 700 atoms and 7000 basis functions. …”
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Prediction algorithm.
Published 2023“…A compact and improved algorithm is needed to synchronize with the diverse procedure in ELPF. …”
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Demonstration of en-CSA’s exploration-exploitation capability through benchmark functions.
Published 2024Subjects: -
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ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “<i>N</i>” Dimensional Sub-Hilbert Space
Published 2020“…In order to overcome such shortcoming, we develop a generalized algorithm, “ADT” to generate the nonadiabatic equations through symbolic manipulation and to construct highly accurate diabatic surfaces for molecular processes involving excited electronic states. …”
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