scholarly journals Automated generation of traffic signals and lanes for MATSim based on OpenStreetMap

2021 ◽  
Vol 184 ◽  
pp. 745-752
Author(s):  
Theresa Ziemke ◽  
Söhnke Braun
Keyword(s):  
Traffic Signals ◽  
Automated Generation

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

Automated generation of burnup chain for reactor analysis applications

Kerntechnik ◽  
2017 ◽  
Vol 82 (2) ◽  
pp. 196-205
Author(s):  
V.-P. Tran ◽  
H.-N. Tran ◽  
A. Yamamoto ◽  
T. Endo
Keyword(s):  
Automated Generation

Estimating Pedestrian Impact on Coordination of Urban Corridors

2019 ◽  
Vol 2673 (7) ◽  
pp. 265-280 ◽  
Author(s):  
Sharmin-E-Shams Chowdhury ◽  
Aleksandar Stevanovic ◽  
Nikola Mitrovic
Keyword(s):  
Cycle Length ◽  
Network Performance ◽  
Traffic Signals ◽  
High Fidelity ◽  
Vehicular Traffic ◽  
Traffic Demand ◽  
Advantages And Disadvantages ◽  
Street Traffic ◽  
Pedestrian Impact ◽  
Signal Operations

Pedestrian walk timings at most U.S. traffic signals are run in concurrence with relevant signal phases for vehicular traffic. This usually means that signal operations coordinated for the major street can be interrupted by a pedestrian call. Such an interruption may in practice last for a few minutes, thus causing increased delays and stops for major traffic flows. An alternative to this design is to increase the cycle length and embed pedestrian timings within the ring-barrier structure of the prevailing coordination plan. Both approaches have advantages and disadvantages. A fresh approach offered by this study is a comprehensive experimental design and holistic performance evaluation perspectives. The study examines the two abovementioned treatments of pedestrian timings for a small corridor of five intersections in Utah. The experiments have been done in a high-fidelity microsimulation environment with the Software-in-the-Loop version of the field controller (Econolite ASC/3). Findings show that either approach works well for very low traffic demands. When the traffic demand increases findings cannot be generalized as they differ for major coordinated movements versus overall network performance. While major-street traffic prefers no interruption of the coordinated operations, the overall network performance is better in the other case. This can be explained by the fact that avoiding interruptions is usually achieved at the expense of longer cycle length, which increases delay for everyone in the network.

scholarly journals Responsive and Personalized Web Layouts with Integer Programming

2021 ◽  
Vol 5 (EICS) ◽  
pp. 1-23
Author(s):  
Markku Laine ◽  
Yu Zhang ◽  
Simo Santala ◽  
Jussi P. P. Jokinen ◽  
Antti Oulasvirta
Keyword(s):  
Integer Programming ◽  
Web Design ◽  
Web Pages ◽  
Web Page Design ◽  
Automated Generation ◽  
Novel Approach ◽  
Wide Range ◽  
Responsive Design ◽  
Responsive Web Design ◽  
Page Design

Over the past decade, responsive web design (RWD) has become the de facto standard for adapting web pages to a wide range of devices used for browsing. While RWD has improved the usability of web pages, it is not without drawbacks and limitations: designers and developers must manually design the web layouts for multiple screen sizes and implement associated adaptation rules, and its "one responsive design fits all" approach lacks support for personalization. This paper presents a novel approach for automated generation of responsive and personalized web layouts. Given an existing web page design and preferences related to design objectives, our integer programming -based optimizer generates a consistent set of web designs. Where relevant data is available, these can be further automatically personalized for the user and browsing device. The paper includes presentation of techniques for runtime adaptation of the designs generated into a fully responsive grid layout for web browsing. Results from our ratings-based online studies with end users (N = 86) and designers (N = 64) show that the proposed approach can automatically create high-quality responsive web layouts for a variety of real-world websites.

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