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A toolchain for the automatic generation of computer codes for correlated wavefunction calculations

JOURNAL OF COMPUTATIONAL CHEMISTRY 2017年第21期38卷 1853-1868页

作者： Krupicka, Martin Sivalingam, Kantharuban Huntington, Lee Auer, Alexander A. Neese, Frank Max Planck Inst Chem Energiekonvers Dept Mol Theory & Spect Stiftstr 34-36 D-45470 Mulheim Germany

In this work, the automated generator environment for ORCA (ORCA-AGE) is described. It is a powerful toolchain for the automatic implementation of wavefunction-based quantum chemical methods. ORCA-AGE consists of three main modules: (1) generation of raw equations from a second quantized Ansatz for the wavefunction, (2) factorization and optimization of equations, and (3) generation of actual computer code. We generate code for the ORCA package, making use of the powerful functionality for wavefunction-based correlation calculations that is already present in the code. The equation generation makes use of the most elementary commutation relations and hence is extremely general. Consequently, code can be generated for single reference as well as multireference approaches and spin-independent as well as spin-dependent operators. The performance of the generated code is demonstrated through comparison with efficient hand-optimized code for some well-understood standard configuration interaction and coupled cluster methods. In general, the speed of the generated code is no more than 30% slower than the hand-optimized code, thus allowing for routine application of canonical ab initio methods to molecules with about 500-1000 basis functions. Using the toolchain, complicated methods, especially those surpassing human ability for handling complexity, can be efficiently and reliably implemented in very short times. This enables the developer to shift the attention from debugging code to the physical content of the chosen wavefunction Ansatz. Automatic code generation also has the desirable property that any improvement in the toolchain immediately applies to all generated code. (c) 2017 Wiley Periodicals, Inc.

关键词： ab initio automated programming electronic structure theory automatic code generation

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GI in No Time 17

GI in No Time

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Genetic and Evolutionary Computation Conference (GECCO)

作者： White, David R. UCL London England

ISBN: (纸本)9781450349390

We describe a small, simple, and lightweight microframework for the Genetic Improvement of Java code. We call the framework "GI in no time", or "Gin". Gin is designed to be a straightforward, hackable, GI tool for Java. It currently lacks large features found in comparable program repair tools, but nonetheless it is capable of performing optimisation of a Java class via local search. We hope that providing this contribution will encourage researchers to collaborate on GI tool development, whilst lowering the barrier to entry for those interested in experimenting with GI. It is intended to serve both as a toolkit to be extended, and also an example of how GI can be implemented. We discuss some of the design principles behind Gin, and outline observations made during its development.

关键词： Genetic Improvement Optimisation automated programming

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Using Contextual Information in Sequential Search for Grammatical Optimization Problems 1

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15th International Conference on Computer Aided Systems Theory

作者： Kronberger, Gabriel Kommenda, Michael Winkler, Stephan Affenzeller, Michael Univ Appl Sci Upper Austria Sch Informat Commun & Media Heurist & Evolutionary Algorithms Lab Hagenberg CampusSoftwarepk 11 A-4232 Hagenberg Austria Johannes Kepler Univ Linz Inst Formal Models & Verificat A-4040 Linz Austria

ISBN: (数字)9783319273402

ISBN: (纸本)9783319273402;9783319273396

automated synthesis of complex programs is still an unsolved problem even though some successes have been achieved recently for relatively contrived and specialized settings. One possible approach to automated programming is genetic programming, however, a diverse set of alternative techniques are possible which makes it rather difficult to make general assertions about characteristics or structure of automated programming tasks. We have therefore defined the concept of grammatical optimization problems for problems with an objective function and grammar constraint for valid solutions. The problem of synthesizing computer programs can be formulated as a grammatical optimization problem. In this contribution we describe our idea of using contextual information for guiding the search process. First, we describe how the search process can be described as a sequential decision process and show how Monte-Carlo tree search is one way to optimize this decision process. Based on the formulation as a sequential decision process we explain how lexical, syntactical, as well as program state can be used for guiding the search process. This makes it possible to learn problem structure in a way that goes beyond what is possible with simple Monte-Carlo tree search.

关键词： automated programming Genetic programming Monte-Carlo tree search Sequential decision processes

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automated programming for bioinformatics algorithm deployment

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BIOINFORMATICS 2008年第3期24卷 450-451页

作者： Alterovitz, Gil Jiwaji, Adnaan Ramoni, Marco F. Harvard Univ Div Hlth Sci & Technol Childrens Hosp Informat Program Boston MA 02115 USA MIT Dept Comp Sci & Elect Engn Boston MA USA Harvard Univ Sch Med Harvard Partners Ctr Genet & Genom Boston MA USA

Many bioinformatics solutions suffer from the lack of usable interface/platform from which results can be analyzed and visualized. Overcoming this hurdle would allow for more widespread dissemination of bioinformatics algorithms within the biological and medical communities. The algorithms should be accessible without extensive technical support or programming knowledge. Here, we propose a dynamic wizard platform that provides users with a Graphical User Interface (GUI) for most Java bioinformatics library toolkits. The application interface is generated in real-time based on the original source code. This platform lets developers focus on designing algorithms and biologists/physicians on testing hypotheses and analyzing results.

关键词： .user graphical source code open source toolkits wizard automated programming

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Design and fabrication of custom-made dental implants

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JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY 2012年第7期26卷 1993-1998页

作者： Chen, Xianshuai Xie, Longhan Chen, Jianyu Du, R. Deng, Feilong Chinese Univ Hong Kong Inst Precis Engn Hong Kong Hong Kong Peoples R China Inst Adv Technol Ctr Precis Engn Guangzhou Guangdong Peoples R China Chinese Acad Sci GIAT Beijing Peoples R China S China Univ Technol Sch Mech & Automot Engn Guangzhou Guangdong Peoples R China Sun Yat Sen Univ Guanghua Sch Stomatol Guangzhou 510275 Guangdong Peoples R China

Dental implant has been attracting more and more attention due to their advantages of reliability and comfort. It is estimated that 10% of people will need dental implants in their life time. Especially, companies offer a system for customer to choice. But, no one research on custom-made dental implants. Traditional implants have their limitation and they are not better fit due to the difference of patient's oral condition. The advantages of custom implant are accuracy fit and esthetic emergence profile. So, custom-made implant is desirable. Another key problem of custom-made dental implant is manufacturing. Dental implant is difficult to machine due to its complex features and its material (titanium). With the ever increasing demand for tight tolerance and increased complexity and accuracy, traditional machine tools have become ineffective for machining them. So, we design and built a PC-based CNC Turn-Mill-Hob professional machining center for machining our custom-made dental implants accurately and efficiently. This paper introduces our method: firstly, the custom-made dental implant in various oral conditions is designed by using our implant database. And then, FEA results indicate the stress distribution and magnitude of implant-bane interface for dentist referring. Finally, samples are automatic machined by our machining center.

关键词： Dental implant Custom-made Machining automated programming Immediate implantation FEA

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CNC machining and simulation for relief of Special-shaped stone

CNC machining and simulation for relief of Special-shaped st...

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3rd International Conference on Manufacturing Science and Engineering (ICMSE 2012)

作者： Wu, Yuhou You, Huijie Zhao, Dehong Liu, Yan Shenyang Jianzhu Univ Sch Traff & Mech Engn Shenyang Liaoning 110168 Peoples R China

ISBN: (纸本)9783037853696

Use special-shaped stone turn-milling machining center (HTM50200) to achieve the production of complex relief. Through the ArtCAM establish the three dimensional relief model of Riverside Scene at Qingming Festival. Analysis of blank material characteristics and features of NC machining center, select the appropriate tool, calculate cutting depth, cutting speed, feed rate, spindle speed and other process parameters by formulas. With ArtCAM/CAM module to make process of the preparation of the rough finishing, the semi-finishing and finishing, and then generate the tool path file. Simulation in VERICUT can optimize the potential collision, over-cutting and owe cut of the machining process, and the adoption of special-shaped stone machining center for milling to finalize production of the relief, summarize the experience in special-shaped stone processing.

关键词： ArtCAM three-dimensional modeling automated programming technological parameters Special-shaped stone CNC machining center

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automated programming of NC-machines: Evolution of shopfloor programming

Automated programming of NC-machines: Evolution of shopfloor...

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18th International Symposium of the Danube-Adria-Association-for-Automation-and-Manufacturing

作者： Ficko, Mirko Pahole, Ivo Balic, Joza

ISBN: (纸本)9783901509582

Since the beginning of use of numerically controlled machines (CNC) there has been a tendency towards increasing the productivity in creation of CNC programs (G-code) and, in the same time, reducing the exactingness of programming. Striving for these two targets has led to two separate manners of programming Which are, today, most widely used: computer - aided programming and programming on the machine. Due to the variety of properties the area of use differs completely. Both manners of programming do no more satisfiy the requirements of modern use of CNC machines. In last years systems for automated programming are appearing, promising that they will replace programming on the machine in the future.

关键词： computer aided manufacturing automated programming

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automated robotic programming for products with changes

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INTERNATIONAL JOURNAL OF PRODUCTION RESEARCH 2007年第9期45卷 2105-2118页

作者： Bi, Z. M. Lang, S. Y. T. Natl Res Council Canada Integrated Mfg Technol Inst London ON N6G 4X8 Canada

To achieve mass customization, a manufacturing system needs to accomplish a variety of manufacturing processes of different products for the same product family. One of the critical issues is to develop an automatic program for process planning, so that the required product variations can be tackled appropriately in the same manufacturing system. In the current paper, robotic motion planning for automatic coating process is investigated, the state of the art in this area is reviewed and a new methodology is proposed for path generation, trajectory planning and integrated system simulation.

关键词： process planning automated programming industrial robots mass customization reconfigurable tools

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Non-procedural Implementation of Local Heuristic Search in Control Network programming

Non-procedural Implementation of Local Heuristic Search in C...

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14th International Conference on Knowledge-Based and Intelligent Information and Engineering Systems

作者： Kratchanov, Kostadin Golemanova, Emilia Golemanov, Tzanko Ercan, Tuncay Yasar Univ Dept Software Engn Univ Cad Yagacli Yol 35-37 TR-35100 Bornova Turkey Rousse Univ Dept Computing Rousse Bulgaria

The report describes the type of improved uninformed or heuristic search algorithms that are well-suited for non-procedural implementation in Control network programming, and how this can be achieved using the tools f... 详细信息

ISBN: (纸本)9783642153891

关键词： Control network programming heuristic algorithms programming paradigms programming languages nonprocedural programming local search automated programming

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automated task planning for industrial robots and laser scanners for remote laser beam welding and cutting

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PRODUCTION ENGINEERING-RESEARCH AND DEVELOPMENT 2010年第4期4卷 327-332页

作者： Hatwig, J. Reinhart, G. Zaeh, M. F. Tech Univ Munich Inst Machine Tools & Ind Management Iwb Boltzmannstr 15 D-85748 Garching Germany

Remote laser beam welding and cutting can be applied to a wide range of applications within the manufacturing technology domain. With high process rates, consistent high quality welding seams and cutting edges at various contours these technologies offer an increased flexibility to process a wide variety of work pieces. To take advantage of the process the laser beam must be positioned precisely on the work piece. programming a system of an industrial robot combined with a laser beam deflecting scanner manually is a very time consuming job. programming any "on the fly" movements, a synchronously movement of the scanner and the robot, is even more difficult. This paper describes challenges and a concept for the automated programming of the two devices to apply the advantages of remote laser beam welding and cutting.

关键词： Production process Path planning Redundant kinematics automated programming

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