Simulation Intelligence: Towards a New Generation of Scientific Methods

The original "Seven Motifs" set forth a roadmap of essential methods for the field of scientific computing, where a motif is an algorithmic method that captures a pattern of computation and data movement. We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence. We call this merger simulation intelligence (SI), for short. We argue the motifs of simulation intelligence are interconnected and interdependent, much like the components within the layers of an operating system. Using this metaphor, we explore the nature of each layer of the simulation intelligence operating system stack (SI-stack) and the motifs therein: (1) Multi-physics and multi-scale modeling; (2) Surrogate modeling and emulation; (3) Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based modeling; (6) Probabilistic programming; (7) Differentiable programming; (8) Open-ended optimization; (9) Machine programming. We believe coordinated efforts between motifs offers immense opportunity to accelerate scientific discovery, from solving inverse problems in synthetic biology and climate science, to directing nuclear energy experiments and predicting emergent behavior in socioeconomic settings. We elaborate on each layer of the SI-stack, detailing the state-of-art methods, presenting examples to highlight challenges and opportunities, and advocating for specific ways to advance the motifs and the synergies from their combinations. Advancing and integrating these technologies can enable a robust and efficient hypothesis-simulation-analysis type of scientific method, which we introduce with several use-cases for human-machine teaming and automated science

METHODOLOGY AND ANALYSIS FOR EFFICIENT CUSTOM ARCHITECTURE DESIGN USING MACHINE LEARNING

Machine learning algorithms especially Deep Neural Networks (DNNs) have revolutionized the arena of computing in the last decade. DNNs along the with the computational advancements also bring an unprecedented appetite for compute and parallel processing. Computer architects have risen to challenge by creating novel custom architectures called accelerators. However, given the ongoing rapid advancements in algorithmic development accelerators architects are playing catch- up to churn out optimized designs each time new algorithmic changes are published. It is also worth noting that the accelerator design cycle is expensive. It requires multiple iteration of design space optimization and expert knowledge of both digital design as well as domain knowledge of the workload itself. It is therefore imperative to build scalable and flexible architectures which are adaptive to work well for a variety of workloads. Moreover, it is also important to develop relevant tools and design methodologies which lower the overheads incurred at design time such that subsequent design iterations are fast and sustainable. This thesis takes a three-pronged approach to address these problems and push the frontiers for DNN accelerator design process. First, the thesis presents the description of a now popular cycle accurate DNN accelerator simulator. This simulator is built with the goal of obtaining detailed metrics as fast as possible. A detailed analytical model is also presented in this thesis which enables the designer to understand the interactions of the workload and architecture parameters. The information from the model can be directly used to prune the design search space to achieve faster convergence. Second, the thesis details a couple of flexible yet scalable DNN accelerator architectures. Finally, this thesis describes the use of machine learning to capture the design space of DNN accelerators and train a model to predict optimum configurations when queried with workload parameters and design constraints. The novelty of this piece of work is that it systematically lays out the formulation of traditional design optimization into a machine learning problem and describes the quality and components of a model which works well across various architecture design tasks.Ph.D

Optimizing parallel I/O performance of HPC applications

Parallel I/O is an essential component of modern High Performance Computing (HPC). Obtaining good I/O performance for a broad range of applications on diverse HPC platforms is a major challenge, in part because of complex inter-dependencies between I/O middleware and hardware. The parallel file system and I/O middleware layers all offer optimization parameters that can, in theory, result in better I/O performance. Unfortunately, the right combination of parameters is highly dependent on the application, HPC platform, and problem size/concurrency. Scientific application developers do not have the time or expertise to take on the substantial burden of identifying good parameters for each problem configuration. They resort to using system defaults, a choice that frequently results in poor I/O performance. We expect this problem to be compounded on exascale class machines, which will likely have a deeper software stack with hierarchically arranged hardware resources. We present a line of solution to this problem containing an autotuning system for optimizing I/O performance, I/O performance modeling, I/O tuning, I/O kernel generation, and I/O patterns. We demonstrate the value of these solution across platforms, applications, and at scale

A Data-driven Methodology Towards Mobility- and Traffic-related Big Spatiotemporal Data Frameworks

Human population is increasing at unprecedented rates, particularly in urban areas. This increase, along with the rise of a more economically empowered middle class, brings new and complex challenges to the mobility of people within urban areas. To tackle such challenges, transportation and mobility authorities and operators are trying to adopt innovative Big Data-driven Mobility- and Traffic-related solutions. Such solutions will help decision-making processes that aim to ease the load on an already overloaded transport infrastructure. The information collected from day-to-day mobility and traffic can help to mitigate some of such mobility challenges in urban areas. Road infrastructure and traffic management operators (RITMOs) face several limitations to effectively extract value from the exponentially growing volumes of mobility- and traffic-related Big Spatiotemporal Data (MobiTrafficBD) that are being acquired and gathered. Research about the topics of Big Data, Spatiotemporal Data and specially MobiTrafficBD is scattered, and existing literature does not offer a concrete, common methodological approach to setup, configure, deploy and use a complete Big Data-based framework to manage the lifecycle of mobility-related spatiotemporal data, mainly focused on geo-referenced time series (GRTS) and spatiotemporal events (ST Events), extract value from it and support decision-making processes of RITMOs. This doctoral thesis proposes a data-driven, prescriptive methodological approach towards the design, development and deployment of MobiTrafficBD Frameworks focused on GRTS and ST Events. Besides a thorough literature review on Spatiotemporal Data, Big Data and the merging of these two fields through MobiTraffiBD, the methodological approach comprises a set of general characteristics, technical requirements, logical components, data flows and technological infrastructure models, as well as guidelines and best practices that aim to guide researchers, practitioners and stakeholders, such as RITMOs, throughout the design, development and deployment phases of any MobiTrafficBD Framework. This work is intended to be a supporting methodological guide, based on widely used Reference Architectures and guidelines for Big Data, but enriched with inherent characteristics and concerns brought about by Big Spatiotemporal Data, such as in the case of GRTS and ST Events. The proposed methodology was evaluated and demonstrated in various real-world use cases that deployed MobiTrafficBD-based Data Management, Processing, Analytics and Visualisation methods, tools and technologies, under the umbrella of several research projects funded by the European Commission and the Portuguese Government.A população humana cresce a um ritmo sem precedentes, particularmente nas áreas urbanas. Este aumento, aliado ao robustecimento de uma classe média com maior poder económico, introduzem novos e complexos desafios na mobilidade de pessoas em áreas urbanas. Para abordar estes desafios, autoridades e operadores de transportes e mobilidade estão a adotar soluções inovadoras no domínio dos sistemas de Dados em Larga Escala nos domínios da Mobilidade e Tráfego. Estas soluções irão apoiar os processos de decisão com o intuito de libertar uma infraestrutura de estradas e transportes já sobrecarregada. A informação colecionada da mobilidade diária e da utilização da infraestrutura de estradas pode ajudar na mitigação de alguns dos desafios da mobilidade urbana. Os operadores de gestão de trânsito e de infraestruturas de estradas (em inglês, road infrastructure and traffic management operators — RITMOs) estão limitados no que toca a extrair valor de um sempre crescente volume de Dados Espaciotemporais em Larga Escala no domínio da Mobilidade e Tráfego (em inglês, Mobility- and Traffic-related Big Spatiotemporal Data —MobiTrafficBD) que estão a ser colecionados e recolhidos. Os trabalhos de investigação sobre os tópicos de Big Data, Dados Espaciotemporais e, especialmente, de MobiTrafficBD, estão dispersos, e a literatura existente não oferece uma metodologia comum e concreta para preparar, configurar, implementar e usar uma plataforma (framework) baseada em tecnologias Big Data para gerir o ciclo de vida de dados espaciotemporais em larga escala, com ênfase nas série temporais georreferenciadas (em inglês, geo-referenced time series — GRTS) e eventos espacio- temporais (em inglês, spatiotemporal events — ST Events), extrair valor destes dados e apoiar os RITMOs nos seus processos de decisão. Esta dissertação doutoral propõe uma metodologia prescritiva orientada a dados, para o design, desenvolvimento e implementação de plataformas de MobiTrafficBD, focadas em GRTS e ST Events. Além de uma revisão de literatura completa nas áreas de Dados Espaciotemporais, Big Data e na junção destas áreas através do conceito de MobiTrafficBD, a metodologia proposta contem um conjunto de características gerais, requisitos técnicos, componentes lógicos, fluxos de dados e modelos de infraestrutura tecnológica, bem como diretrizes e boas práticas para investigadores, profissionais e outras partes interessadas, como RITMOs, com o objetivo de guiá-los pelas fases de design, desenvolvimento e implementação de qualquer pla- taforma MobiTrafficBD. Este trabalho deve ser visto como um guia metodológico de suporte, baseado em Arqui- teturas de Referência e diretrizes amplamente utilizadas, mas enriquecido com as característi- cas e assuntos implícitos relacionados com Dados Espaciotemporais em Larga Escala, como no caso de GRTS e ST Events. A metodologia proposta foi avaliada e demonstrada em vários cenários reais no âmbito de projetos de investigação financiados pela Comissão Europeia e pelo Governo português, nos quais foram implementados métodos, ferramentas e tecnologias nas áreas de Gestão de Dados, Processamento de Dados e Ciência e Visualização de Dados em plataformas MobiTrafficB

Life in the Time of a Pandemic

It has been confirmed that the number of cases and the death toll of COVID-19 are continuing to rise in many countries around the globe. Governments around the world have been struggling with containing and reducing the socioeconomic impacts of COVID-19; however, their respective responses have not been consistent. Aggressive measures imposed by some governments have resulted in a complete lockdown that has disrupted all facets of life and poses massive health, social, and financial impacts. Other countries, however, are taking a more wait-and-see approach in an attempt to maintain business as usual. Collectively, these challenges reflect a super wicked problem that places immense pressure on economies and societies and requires the strategic management of health systems to avoid overwhelming them—this has been linked to the public mantra of ‘flattening the curve’, which acknowledges that while the pandemic cannot be stopped, its impact can be regulated so that the number of cases at any given time is not beyond the capacity of the health system. Dynamic simulation modelling is a framework that facilitates the understanding/exploring of complex problems, of searching for and finding the best option(s) from all practical solutions where time dynamics are essential. The papers in this book provide research insights into this super wicked problem and case studies exploring the interactions between social, economic, environmental, and health factors through the use of a systems approach

Automated Software Transplantation

Automated program repair has excited researchers for more than a decade, yet it has yet to find full scale deployment in industry. We report our experience with SAPFIX: the first deployment of automated end-to-end fault fixing, from test case design through to deployed repairs in production code. We have used SAPFIX at Facebook to repair 6 production systems, each consisting of tens of millions of lines of code, and which are collectively used by hundreds of millions of people worldwide. In its first three months of operation, SAPFIX produced 55 repair candidates for 57 crashes reported to SAPFIX, of which 27 have been deem as correct by developers and 14 have been landed into production automatically by SAPFIX. SAPFIX has thus demonstrated the potential of the search-based repair research agenda by deploying, to hundreds of millions of users worldwide, software systems that have been automatically tested and repaired. Automated software transplantation (autotransplantation) is a form of automated software engineering, where we use search based software engineering to be able to automatically move a functionality of interest from a ‘donor‘ program that implements it into a ‘host‘ program that lacks it. Autotransplantation is a kind of automated program repair where we repair the ‘host‘ program by augmenting it with the missing functionality. Automated software transplantation would open many exciting avenues for software development: suppose we could autotransplant code from one system into another, entirely unrelated, system, potentially written in a different programming language. Being able to do so might greatly enhance the software engineering practice, while reducing the costs. Automated software transplantation manifests in two different flavors: monolingual, when the languages of the host and donor programs is the same, or multilingual when the languages differ. This thesis introduces a theory of automated software transplantation, and two algorithms implemented in two tools that achieve this: µSCALPEL for monolingual software transplantation and τSCALPEL for multilingual software transplantation. Leveraging lightweight annotation, program analysis identifies an organ (interesting behavior to transplant); testing validates that the organ exhibits the desired behavior during its extraction and after its implantation into a host. We report encouraging results: in 14 of 17 monolingual transplantation experiments involving 6 donors and 4 hosts, popular real-world systems, we successfully autotransplanted 6 new functionalities; and in 10 out of 10 multlingual transplantation experiments involving 10 donors and 10 hosts, popular real-world systems written in 4 different programming languages, we successfully autotransplanted 10 new functionalities. That is, we have passed all the test suites that validates the new functionalities behaviour and the fact that the initial program behaviour is preserved. Additionally, we have manually checked the behaviour exercised by the organ. Autotransplantation is also very useful: in just 26 hours computation time we successfully autotransplanted the H.264 video encoding functionality from the x264 system to the VLC media player, a task that is currently done manually by the developers of VLC, since 12 years ago. We autotransplanted call graph generation and indentation for C programs into Kate, (a popular KDE based test editor used as an IDE by a lot of C developers) two features currently missing from Kate, but requested by the users of Kate. Autotransplantation is also efficient: the total runtime across 15 monolingual transplants is 5 hours and a half; the total runtime across 10 multilingual transplants is 33 hours