Computational Scientific Discovery Using Rate-based Process Models

Computational Scientific Discovery Using Rate-based Process Models PDF Author: Adam Arvay
Publisher:
ISBN:
Category : Computational intelligence
Languages : en
Pages : 115

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Book Description
The work discussed in this thesis aims to improve the ability of humankind to understand complex systems by automating the model building process. These techniques fall within the discipline of computational scientific discovery, which has its roots in the early development of artificial intelligence. The approaches developed in this thesis differ from most existing automated model building techniques because they place an emphasis on discovering and expressing models in terms that human beings can easily understand. The primary problem addressed by this work is that many existing computational scientific discovery approaches are too computationally intensive. The proposed solution involves developing a new ratebased process modelling framework. It is based around the idea of using linear regression to estimate parameter values instead of gradient descent. The regression-based parameter estimation algorithm is implemented into a system called Regression-guided Process Modeller (RPM) that is tested on both empirical and synthetic data. Results from testing demonstrate that RPM is able to find models more than 83,000 times faster than the existing state-of-the-art system. This work goes on to describe two major additional improvements to the initial implementation as well as the challenge of creating synthetic data. The first improvement was implemented in the system called APM that allowed an existing known model to be used as the starting point to construct new models that explain unseen data. The second improvement in the system Selection-based Process Modeller (SPM) changed the search technique from a greedy technique to a backwards selection based heuristic. Empirical evidence is provided to demonstrate the effect of the improvements compared to the initial system RPM. Synthetic models and data are necessary to evaluate the discovery stems and their creation requires overcoming many of the challenges that computational scientific discovery is intended to automate. The new modelling framework, and the subsequent working discovery systems RPM, APM and SPM, provide a proof of concept that rate-based process modelling framework can find models more efficiently that previous approaches. These initial systems provide a starting point for the application of the ratebased process modelling framework as a computational scientific discovery tool to real-world dynamic systems.

Computational Scientific Discovery Using Rate-based Process Models

Computational Scientific Discovery Using Rate-based Process Models PDF Author: Adam Arvay
Publisher:
ISBN:
Category : Computational intelligence
Languages : en
Pages : 115

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Book Description
The work discussed in this thesis aims to improve the ability of humankind to understand complex systems by automating the model building process. These techniques fall within the discipline of computational scientific discovery, which has its roots in the early development of artificial intelligence. The approaches developed in this thesis differ from most existing automated model building techniques because they place an emphasis on discovering and expressing models in terms that human beings can easily understand. The primary problem addressed by this work is that many existing computational scientific discovery approaches are too computationally intensive. The proposed solution involves developing a new ratebased process modelling framework. It is based around the idea of using linear regression to estimate parameter values instead of gradient descent. The regression-based parameter estimation algorithm is implemented into a system called Regression-guided Process Modeller (RPM) that is tested on both empirical and synthetic data. Results from testing demonstrate that RPM is able to find models more than 83,000 times faster than the existing state-of-the-art system. This work goes on to describe two major additional improvements to the initial implementation as well as the challenge of creating synthetic data. The first improvement was implemented in the system called APM that allowed an existing known model to be used as the starting point to construct new models that explain unseen data. The second improvement in the system Selection-based Process Modeller (SPM) changed the search technique from a greedy technique to a backwards selection based heuristic. Empirical evidence is provided to demonstrate the effect of the improvements compared to the initial system RPM. Synthetic models and data are necessary to evaluate the discovery stems and their creation requires overcoming many of the challenges that computational scientific discovery is intended to automate. The new modelling framework, and the subsequent working discovery systems RPM, APM and SPM, provide a proof of concept that rate-based process modelling framework can find models more efficiently that previous approaches. These initial systems provide a starting point for the application of the ratebased process modelling framework as a computational scientific discovery tool to real-world dynamic systems.

Computational Models of Scientific Discovery and Theory Formation

Computational Models of Scientific Discovery and Theory Formation PDF Author: Jeff Shrager
Publisher: Morgan Kaufmann
ISBN:
Category : Computers
Languages : en
Pages : 520

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Book Description
This collection reports on recent advances in the study of scientific discovery and theory formation based on the computational techniques of artificial intelligence and cognitive science.

Scientific Discovery in the Social Sciences

Scientific Discovery in the Social Sciences PDF Author: Mark Addis
Publisher: Springer Nature
ISBN: 3030237699
Category : Philosophy
Languages : en
Pages : 192

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Book Description
This volume offers selected papers exploring issues arising from scientific discovery in the social sciences. It features a range of disciplines including behavioural sciences, computer science, finance, and statistics with an emphasis on philosophy. The first of the three parts examines methods of social scientific discovery. Chapters investigate the nature of causal analysis, philosophical issues around scale development in behavioural science research, imagination in social scientific practice, and relationships between paradigms of inquiry and scientific fraud. The next part considers the practice of social science discovery. Chapters discuss the lack of genuine scientific discovery in finance where hypotheses concern the cheapness of securities, the logic of scientific discovery in macroeconomics, and the nature of that what discovery with the Solidarity movement as a case study. The final part covers formalising theories in social science. Chapters analyse the abstract model theory of institutions as a way of representing the structure of scientific theories, the semi-automatic generation of cognitive science theories, and computational process models in the social sciences. The volume offers a unique perspective on scientific discovery in the social sciences. It will engage scholars and students with a multidisciplinary interest in the philosophy of science and social science.

Exploring Science

Exploring Science PDF Author: David Klahr
Publisher: MIT Press
ISBN: 9780262611763
Category : Psychology
Languages : en
Pages : 260

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Book Description
David Klahr suggests that we now know enough about cognition--and hence about everyday thinking--to advance our understanding of scientific thinking.

The Economics of Regulation : Principles and Institutions

The Economics of Regulation : Principles and Institutions PDF Author: Alfred E. Kahn
Publisher:
ISBN: 9780262620529
Category :
Languages : en
Pages : 0

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Book Description


Computational Materials Science and Chemistry

Computational Materials Science and Chemistry PDF Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :

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Book Description
This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. New materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of abating, has enabled the development of computer simulations and models of unprecedented fidelity. We are at the threshold of a new era where the integrated synthesis, characterization, and modeling of complex materials and chemical processes will transform our ability to understand and design new materials and chemistries with predictive power. In turn, this predictive capability will transform technological innovation by accelerating the development and deployment of new materials and processes in products and manufacturing. Harnessing the potential of computational science and engineering for the discovery and development of materials and chemical processes is essential to maintaining leadership in these foundational fields that underpin energy technologies and industrial competitiveness. Capitalizing on the opportunities presented by simulation-based engineering and science in materials and chemistry will require an integration of experimental capabilities with theoretical and computational modeling; the development of a robust and sustainable infrastructure to support the development and deployment of advanced computational models; and the assembly of a community of scientists and engineers to implement this integration and infrastructure. This community must extend to industry, where incorporating predictive materials science and chemistry into design tools can accelerate the product development cycle and drive economic competitiveness. The confluence of new theories, new materials synthesis capabilities, and new computer platforms has created an unprecedented opportunity to implement a "materials-by-design" paradigm with wide-ranging benefits in technological innovation and scientific discovery. The Workshop on Computational Materials Science and Chemistry for Innovation was convened in Bethesda, Maryland, on July 26-27, 2010. Sponsored by the Department of Energy (DOE) Offices of Advanced Scientific Computing Research and Basic Energy Sciences, the workshop brought toge ...

Reproducibility and Replicability in Science

Reproducibility and Replicability in Science PDF Author: National Academies of Sciences, Engineering, and Medicine
Publisher: National Academies Press
ISBN: 0309486165
Category : Science
Languages : en
Pages : 257

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Book Description
One of the pathways by which the scientific community confirms the validity of a new scientific discovery is by repeating the research that produced it. When a scientific effort fails to independently confirm the computations or results of a previous study, some fear that it may be a symptom of a lack of rigor in science, while others argue that such an observed inconsistency can be an important precursor to new discovery. Concerns about reproducibility and replicability have been expressed in both scientific and popular media. As these concerns came to light, Congress requested that the National Academies of Sciences, Engineering, and Medicine conduct a study to assess the extent of issues related to reproducibility and replicability and to offer recommendations for improving rigor and transparency in scientific research. Reproducibility and Replicability in Science defines reproducibility and replicability and examines the factors that may lead to non-reproducibility and non-replicability in research. Unlike the typical expectation of reproducibility between two computations, expectations about replicability are more nuanced, and in some cases a lack of replicability can aid the process of scientific discovery. This report provides recommendations to researchers, academic institutions, journals, and funders on steps they can take to improve reproducibility and replicability in science.

Parallel Processing for Scientific Computing

Parallel Processing for Scientific Computing PDF Author: Michael A. Heroux
Publisher: SIAM
ISBN: 9780898718133
Category : Computers
Languages : en
Pages : 421

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Book Description
Parallel processing has been an enabling technology in scientific computing for more than 20 years. This book is the first in-depth discussion of parallel computing in 10 years; it reflects the mix of topics that mathematicians, computer scientists, and computational scientists focus on to make parallel processing effective for scientific problems. Presently, the impact of parallel processing on scientific computing varies greatly across disciplines, but it plays a vital role in most problem domains and is absolutely essential in many of them. Parallel Processing for Scientific Computing is divided into four parts: The first concerns performance modeling, analysis, and optimization; the second focuses on parallel algorithms and software for an array of problems common to many modeling and simulation applications; the third emphasizes tools and environments that can ease and enhance the process of application development; and the fourth provides a sampling of applications that require parallel computing for scaling to solve larger and realistic models that can advance science and engineering.

Beyond the Molecular Frontier

Beyond the Molecular Frontier PDF Author: National Research Council
Publisher: National Academies Press
ISBN: 0309168392
Category : Science
Languages : en
Pages : 238

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Book Description
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Introduction to Computational Science

Introduction to Computational Science PDF Author: Angela B. Shiflet
Publisher: Princeton University Press
ISBN: 140085055X
Category : Computers
Languages : en
Pages : 857

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Book Description
The essential introduction to computational science—now fully updated and expanded Computational science is an exciting new field at the intersection of the sciences, computer science, and mathematics because much scientific investigation now involves computing as well as theory and experiment. This textbook provides students with a versatile and accessible introduction to the subject. It assumes only a background in high school algebra, enables instructors to follow tailored pathways through the material, and is the only textbook of its kind designed specifically for an introductory course in the computational science and engineering curriculum. While the text itself is generic, an accompanying website offers tutorials and files in a variety of software packages. This fully updated and expanded edition features two new chapters on agent-based simulations and modeling with matrices, ten new project modules, and an additional module on diffusion. Besides increased treatment of high-performance computing and its applications, the book also includes additional quick review questions with answers, exercises, and individual and team projects. The only introductory textbook of its kind—now fully updated and expanded Features two new chapters on agent-based simulations and modeling with matrices Increased coverage of high-performance computing and its applications Includes additional modules, review questions, exercises, and projects An online instructor's manual with exercise answers, selected project solutions, and a test bank and solutions (available only to professors) An online illustration package is available to professors