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

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>

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.

scholarly journals Leveraging Graphical User Interface Automation for Generic Robot Programming

Robotics ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 3
Author(s):  
Tudor B. Ionescu
Keyword(s):  
User Interface ◽  
Graphical User Interface ◽  
Programming Models ◽  
Shop Floor ◽  
Robot Programming ◽  
User Interactions ◽  
Programming Environments ◽  
Automated Generation ◽  
Novel Approach ◽  
Block Based

A novel approach to generic (or generalized) robot programming and a novel simplified, block-based programming environment, called “Assembly”, are introduced. The approach leverages the newest graphical user interface automation tools and techniques to generate programs in various proprietary robot programming environments by emulating user interactions in those environments. The “Assembly” tool is used to generate robot-independent intermediary program models, which are translated into robot-specific programs using a graphical user interface automation toolchain. The generalizability of the approach to list, tree, and block-based programming is assessed using three different robot programming environments, two of which are proprietary. The results of this evaluation suggest that the proposed approach is feasible for an entire range of programming models and thus enables the generation of programs in various proprietary robot programming environments. In educational settings, the automated generation of programs fosters learning different robot programming models by example. For experts, the proposed approach provides a means for generating program (or task) templates, which can be adjusted to the needs of the application at hand on the shop floor.

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