Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional by Ryan Stocks (16867476)

“…In this work, we present a comparative study of four GPU-accelerated algorithms for evaluating the KS-DFT exchange–correlation (XC) potential with an atom-centered Gaussian basis. …”

The image of the Aekley function. by Zhengyu Xu (8550660)

A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases by Maru Song (22593561)

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Optimum feature set for classification using both core and margin information utilizing GLCM, GRLM, and GLSZM texture methods and SVM-RBF classification algorithm. by Laurentius O. Osapoetra (9931759)

Performance profiles of these algorithms on the basis of the number of function evaluations. by Xianfeng Ding (535904)

“…<p>Performance profiles of these algorithms on the basis of the number of function evaluations.…”

The schematic view of the Radial Basis Function (RBF) algorithm. by Mohsen Yoosefzadeh-Najafabadi (6917399)

“…<p>The schematic view of the Radial Basis Function (RBF) algorithm.</p>…”

EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by Gonzalo Colmenarejo (650249)

“…Ertl’s algorithm is an approach to extract functional groups in arbitrary organic molecules that does not depend on predefined libraries of functional groups. …”

Spatial patterns of the CAPs estimated from both splits are reproducible and strongly correlated with at least one of the basis CAPs. by Kangjoo Lee (11648345)

Acc epoch loss curve of IPCA algorithm. by Lu Lin (201289)

The proposed feature extraction algorithm. by Ali Ahmed (2567584)

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Mean and covariance estimation of functional data streams by Mingxue Quan (13282368)

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Variations of loss functions versus epoch number. by Xueliang Guo (4797057)

Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Se... by Joonho Lee (1351974)

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Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions by Klára Petrov (19251734)

“…The natural auxiliary function (NAF) approach is an approximation to decrease the size of the auxiliary basis set required for quantum chemical calculations utilizing the density fitting technique. …”

Loss function value changes in CNN training changes with epochs for both training dataset and testing dataset. by Jiaxi Wang (545353)

Types of training algorithms. by Caixia Yan (6647072)

Convergence curves of various algorithms under test functions. by Jiayuan Wang (3765376)

Convergence curves of various algorithms under test functions. by Jiayuan Wang (3765376)

The convergence curve of each optimization algorithm under the test function. by Hao Yang (328526)

Model training accuracy for Random Forest (RF), Multilayer Perceptron (MLP), and Radial Basis Function (RBF) algorithms by adding variables based on the correlation results. by Mohsen Yoosefzadeh-Najafabadi (6917399)