Bayesian Optimization Via Barrier Functions by Tony Pourmohamad (6265826)

“…At the heart of all BO algorithms is an acquisition function for effectively guiding the search. …”

Diagram of the algorithm used during the training phase. by Ana P. Arantes (17131753)

Top 10 largest attribute coefficients in the logistic decision function. by Irene Unceta (9596422)

Number of offspring as a function of the number of mismatches for the best couple (blue) and the second-best couple (red) found by APIS parentage assignment. by Julien Roche (611898)

Algorithm framework in revitalizing HBs. by Kailun Fang (13949729)

FRACTIONAL ORDER LOG BARRIER INTERIOR POINT ALGORITHM FOR POLYNOMIAL REGRESSION IN THE ℓ p -NORM by Eliana Contharteze Grigoletto (14178517)

“…In this study, inspired in applications of fractional calculus in many fields, was developed the so-called fractional order log barrier interior point algorithm by replacing some integer derivatives for the corresponding fractional ones on the first order optimality conditions of Karush-Kuhn-Tucker to solve polynomial regression models in the ℓ p −norm for 1 < p < 2. …”

SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces by T. Tchakoua (7202804)

Subjects:

A CONSTRUCTIVE GLOBAL CONVERGENCE OF THE MIXED BARRIER-PENALTY METHOD FOR MATHEMATICAL OPTIMIZATION PROBLEMS by Porfirio Suñagua (10384526)

“…<div><p>ABSTRACT In this paper we develop a generic mixed bi-parametric barrier-penalty method based upon barrier and penalty generic algorithms for constrained nonlinear programming problems. …”

The Blood–Brain Barrier (BBB) Score by Mayuri Gupta (1886839)

“…Understanding the BBB interaction with drug molecules based on physicochemical property space can guide effective and efficient drug design. An algorithm, designated “BBB Score”, composed of stepwise and polynomial piecewise functions, is herein proposed for predicting BBB penetration based on five physicochemical descriptors: number of aromatic rings, heavy atoms, MWHBN (a descriptor comprising molecular weight, hydrogen bond donor, and hydrogen bond acceptors), topological polar surface area, and pKa. …”

The Blood–Brain Barrier (BBB) Score by Mayuri Gupta (1886839)

“…Understanding the BBB interaction with drug molecules based on physicochemical property space can guide effective and efficient drug design. An algorithm, designated “BBB Score”, composed of stepwise and polynomial piecewise functions, is herein proposed for predicting BBB penetration based on five physicochemical descriptors: number of aromatic rings, heavy atoms, MWHBN (a descriptor comprising molecular weight, hydrogen bond donor, and hydrogen bond acceptors), topological polar surface area, and pKa. …”

The Blood–Brain Barrier (BBB) Score by Mayuri Gupta (1886839)

“…Understanding the BBB interaction with drug molecules based on physicochemical property space can guide effective and efficient drug design. An algorithm, designated “BBB Score”, composed of stepwise and polynomial piecewise functions, is herein proposed for predicting BBB penetration based on five physicochemical descriptors: number of aromatic rings, heavy atoms, MWHBN (a descriptor comprising molecular weight, hydrogen bond donor, and hydrogen bond acceptors), topological polar surface area, and pKa. …”

Illustration of the function of movement definition in NeuroMotion. by Shihan Ma (9362796)

The algorithm for achieving the research objectives illustrating the process of developing a mathematical model of the braking moment as a function of tire deformation. by Bartosz Wieczorek (8098352)

The skeleton algorithm identifies mitochondrial density in sample images from cells. by Margarita M. Ivanova (11604141)

Pt Cluster Catalysts and Alkane to Aromatic Conversion Evaluated Using a Combination of Swarm Intelligence and Density Functional Theory by Michael T. Davenport (7826936)

“…Here, we report density functional theory (DFT) calculations combined with a swarm intelligence algorithm to determine Pt positioning and interaction with the zeolite framework and detailed comparison of reaction pathways. …”

Meeting Experiments at the Diffraction Barrier with In Silico Fluorescence Microscopy by Subhamoy Mahajan (7586246)

Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications by László Gyevi-Nagy (2631796)

“…By fully exploiting the permutational symmetry, the presented algorithm is highly operation count and memory-efficient. …”

Overview of our study for sampling candidate aptamer sequences using the API classifiers and MCTS. by Gwangho Lee (11027565)

“…<p>(A) shows the process of choosing the best model from the random forest classifier trained by the API classification benchmark dataset. (B) illustrates our iterative forward sampling algorithm to obtain the candidate aptamer sequences that bind to the given target protein. …”

Schematics for gmxapi operations. by M. Eric Irrgang (4487278)

gmxapi usage examples. by M. Eric Irrgang (4487278)