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 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)

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

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

Fuzzy membership functions for yaw with Δ<i>ρ</i>_<i>u</i>. by Yasir Mehmood (744452)

Parselmouth for bioacoustics: automated acoustic analysis in Python by Yannick Jadoul (11498813)

“…Five years ago, the Python package Parselmouth was released to provide easy and intuitive access to all functionality in the Praat software. …”

Multi-functional liquid crystal devices based on random binary matrix algorithm by Tibin Zeng (10890697)

“…<p>Multi-functional diffraction gratings have found broad applications in laser processing, medicine, beam manipulation, etc. …”

Fuzzy membership functions for longitudinal velocity with Δ<i>ρ</i>_<i>θ</i>. by Yasir Mehmood (744452)

libEnsemble: New capabilities for coordinating dynamic ensembles of calculations by John-Luke Navarro (9024008)

A detailed process of iterative simulation coupled with bone density algorithm; (a) a function of stimulus and related bone density changes, and (b) iterative calculations of finit... by Hassan Mehboob (8960273)

ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “<i>N</i>” Dimensional Sub-Hilbert Space by Koushik Naskar (7510592)

“…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. …”

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. …”

Results of the application of different clustering algorithms to average functional connectivity from healthy subjects. by Francisco Páscoa dos Santos (16510676)

“…<p>A) Resulting cluster inertia from applying the k-means algorithm described in the methods to empirical averaged functional connectivity from healthy subjects, with different numbers of clusters. …”

PathOlOgics_RBCs Python Scripts.zip by Ahmed Elsafty (16943883)

Code snippets to add user-specific custom functionality in PyNoetic. by Gursimran Singh (575288)

Subjects:

Python implementation from Symplectic decomposition from submatrix determinants by Jason L. Pereira (11598632)

“…Python implementation of the algorithm and demonstration of how to use the functions.…”

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. …”

GraSPy: an Open Source Python Package for Statistical Connectomics by Benjamin Pedigo (6580352)

“…We developed GraSPy, an open-source Python toolkit for statistical inference on graphs. …”