Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Data-Augmented Structure-Property Mapping for Accelerating Computational Design of Advanced Material Systems

abstract: Advanced material systems refer to materials that are comprised of multiple traditional constituents but complex microstructure morphologies, which lead to their superior properties over conventional materials. This dissertation is motivated by the grand challenge in accelerating the design of advanced material systems through systematic optimization with respect to material microstructures or processing settings. While optimization techniques have mature applications to a large range of engineering systems, their application to material design meets unique challenges due to the high dimensionality of microstructures and the high costs in computing process-structure-property (PSP) mappings. The key to addressing these challenges is the learning of material representations and predictive PSP mappings while managing a small data acquisition budget. This dissertation thus focuses on developing learning mechanisms that leverage context-specific meta-data and physics-based theories. Two research tasks will be conducted: In the first, we develop a statistical generative model that learns to characterize high-dimensional microstructure samples using low-dimensional features. We improve the data efficiency of a variational autoencoder by introducing a morphology loss to the training. We demonstrate that the resultant microstructure generator is morphology-aware when trained on a small set of material samples, and can effectively constrain the microstructure space during material design. In the second task, we investigate an active learning mechanism where new samples are acquired based on their violation to a theory-driven constraint on the physics-based model. We demonstrate using a topology optimization case that while data acquisition through the physics-based model is often expensive (e.g., obtaining microstructures through simulation or optimization processes), the evaluation of the constraint can be far more affordable (e.g., checking whether a solution is optimal or equilibrium). We show that this theory-driven learning algorithm can lead to much improved learning efficiency and generalization performance when such constraints can be derived. The outcomes of this research is a better understanding of how physics knowledge about material systems can be integrated into machine learning frameworks, in order to achieve more cost-effective and reliable learning of material representations and predictive models, which are essential to accelerate computational material design.Dissertation/ThesisDoctoral Dissertation Mechanical Engineering 201

Data-driven Soft Sensors in the Process Industry

In the last two decades Soft Sensors established themselves as a valuable alternative to the traditional means for the acquisition of critical process variables, process monitoring and other tasks which are related to process control. This paper discusses characteristics of the process industry data which are critical for the development of data-driven Soft Sensors. These characteristics are common to a large number of process industry fields, like the chemical industry, bioprocess industry, steel industry, etc. The focus of this work is put on the data-driven Soft Sensors because of their growing popularity, already demonstrated usefulness and huge, though yet not completely realised, potential. A comprehensive selection of case studies covering the three most important Soft Sensor application fields, a general introduction to the most popular Soft Sensor modelling techniques as well as a discussion of some open issues in the Soft Sensor development and maintenance and their possible solutions are the main contributions of this work

Advanced Techniques for Assets Maintenance Management

16th IFAC Symposium on Information Control Problems in Manufacturing INCOM 2018 Bergamo, Italy, 11–13 June 2018. Edited by Marco Macchi, László Monostori, Roberto PintoThe aim of this paper is to remark the importance of new and advanced techniques supporting decision making in different business processes for maintenance and assets management, as well as the basic need of adopting a certain management framework with a clear processes map and the corresponding IT supporting systems. Framework processes and systems will be the key fundamental enablers for success and for continuous improvement. The suggested framework will help to define and improve business policies and work procedures for the assets operation and maintenance along their life cycle. The following sections present some achievements on this focus, proposing finally possible future lines for a research agenda within this field of assets management

Model-driven performance evaluation for service engineering

Service engineering and service-oriented architecture as an integration and platform technology is a recent approach to software systems integration. Software quality aspects such as performance are of central importance for the integration of heterogeneous, distributed service-based systems. Empirical performance evaluation is a process of measuring and calculating performance metrics of the implemented software. We present an approach for the empirical, model-based performance evaluation of services and service compositions in the context of model-driven service engineering. Temporal databases theory is utilised for the empirical performance evaluation of model-driven developed service systems

Overview of Remaining Useful Life prediction techniques in Through-life Engineering Services

Through-life Engineering Services (TES) are essential in the manufacture and servicing of complex engineering products. TES improves support services by providing prognosis of run-to-failure and time-to-failure on-demand data for better decision making. The concept of Remaining Useful Life (RUL) is utilised to predict life-span of components (of a service system) with the purpose of minimising catastrophic failure events in both manufacturing and service sectors. The purpose of this paper is to identify failure mechanisms and emphasise the failure events prediction approaches that can effectively reduce uncertainties. It will demonstrate the classification of techniques used in RUL prediction for optimisation of products’ future use based on current products in-service with regards to predictability, availability and reliability. It presents a mapping of degradation mechanisms against techniques for knowledge acquisition with the objective of presenting to designers and manufacturers ways to improve the life-span of components

An ontology framework for developing platform-independent knowledge-based engineering systems in the aerospace industry

This paper presents the development of a novel knowledge-based engineering (KBE) framework for implementing platform-independent knowledge-enabled product design systems within the aerospace industry. The aim of the KBE framework is to strengthen the structure, reuse and portability of knowledge consumed within KBE systems in view of supporting the cost-effective and long-term preservation of knowledge within such systems. The proposed KBE framework uses an ontology-based approach for semantic knowledge management and adopts a model-driven architecture style from the software engineering discipline. Its phases are mainly (1) Capture knowledge required for KBE system; (2) Ontology model construct of KBE system; (3) Platform-independent model (PIM) technology selection and implementation and (4) Integration of PIM KBE knowledge with computer-aided design system. A rigorous methodology is employed which is comprised of five qualitative phases namely, requirement analysis for the KBE framework, identifying software and ontological engineering elements, integration of both elements, proof of concept prototype demonstrator and finally experts validation. A case study investigating four primitive three-dimensional geometry shapes is used to quantify the applicability of the KBE framework in the aerospace industry. Additionally, experts within the aerospace and software engineering sector validated the strengths/benefits and limitations of the KBE framework. The major benefits of the developed approach are in the reduction of man-hours required for developing KBE systems within the aerospace industry and the maintainability and abstraction of the knowledge required for developing KBE systems. This approach strengthens knowledge reuse and eliminates platform-specific approaches to developing KBE systems ensuring the preservation of KBE knowledge for the long term

Quality-aware model-driven service engineering

Service engineering and service-oriented architecture as an integration and platform technology is a recent approach to software systems integration. Quality aspects ranging from interoperability to maintainability to performance are of central importance for the integration of heterogeneous, distributed service-based systems. Architecture models can substantially influence quality attributes of the implemented software systems. Besides the benefits of explicit architectures on maintainability and reuse, architectural constraints such as styles, reference architectures and architectural patterns can influence observable software properties such as performance. Empirical performance evaluation is a process of measuring and evaluating the performance of implemented software. We present an approach for addressing the quality of services and service-based systems at the model-level in the context of model-driven service engineering. The focus on architecture-level models is a consequence of the black-box character of services