Results of proposed algorithms and algorithms in [9] for 18 instances. by Jin Zhang (53297)

A) Probability density of glucuronate-UDP as a function of three collective variables (CVs): the distance between the C6 atom of the sugar and the atom of Lys307, defined as <i>d</i>_<i>k</i>, and the two angles <i>γ</i> and <i>θ</i> describing the orientation of the sugar ring in a polar coordinate system. B) RMSD of the probability density with respect to the initial state, calculated after 1 ns of simulation. The density of states is complex, and stable populations are observed at the end of the simulation. C) Probability density of glucose-UDP. D) RMSD of the density of states calculated as in B). In this case, convergence is even clearer. The density functions were computed by including all replicas from the Hamiltonian replica exchange simulation, with weights determined using the WHAM algorithm. by Davide Luciano (22822210)

“…In this case, convergence is even clearer. The density functions were computed by including all replicas from the Hamiltonian replica exchange simulation, with weights determined using the WHAM algorithm.…”

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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Bayesian Clustering via Fusing of Localized Densities by Alexander Dombowsky (20289372)

“…For example, if Gaussian kernels are used but the true density of data within a cluster is even slightly non-Gaussian, then clusters will be broken into multiple Gaussian components. …”

Demonstration of the limitations of existing spatial analysis methods, namely nearest neighbor distance (NND), G-cross function and Morisita-Horn index. by Mai Chan Lau (3135303)

Activation functions: Sigmoid function and ReLU function. by Wan-Hua Zhang (21601139)

Illustration of methods based on Green’s function first-passage algorithms. by Jean Marc Tregan (15195173)

Block ridge wave denoising flowchart. by Bingbing Li (461702)

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Flow of wavelet threshold denoising. by Bingbing Li (461702)

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The improved Hard TA and Soft TA. by Bingbing Li (461702)

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Image smoothness of different methods. by Bingbing Li (461702)

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The diagram of Hard TA and Soft TA. by Bingbing Li (461702)

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Ridge wave transformation flowchart. by Bingbing Li (461702)

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Three images of fingerprint patterns. by Bingbing Li (461702)

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Similarity error of different methods. by Bingbing Li (461702)

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APSO–CNN and FNN algorithms’ loss function training sets. by Ahmed Bahaa (12887063)

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APSO–CNN and FNN algorithms’ loss function validation sets. by Ahmed Bahaa (12887063)

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Optimization results of test functions for different algorithm improvement points. by WanRu Zhao (18980374)

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

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

“…Kohn–Sham density functional theory (KS-DFT) has become a cornerstone for studying the electronic structure of molecules and materials. …”