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1. A Web-based System for Contagion Simulations on Networked Populations

   Ferdousi, T.; Kishore, A.; Machi, L.; Machi, D.; Kuhlman, C.; Ravi, S.S. (October 2022, IEEE eScience)

   Motivated by a wide range of applications, research on agent-based models of contagion propagation over networks has attracted a lot of attention in the literature. Many of the available software systems for simulating such agent-based models require users to download software, build the executable and set up execution environments. Further, running the resulting executable may require access to high performance computing clusters. Our work describes an open access software system (NetSimS) that works under the “Modeling and Simulation as a Service” (MSaaS) paradigm. It allows users to run simulations by selecting agent-based models and parameters, initial conditions, and networks through a web interface. The system supports a variety of models and networks with millions of nodes and edges. In addition to the simulator, the system includes components that allow users to choose initial conditions for simulations in a variety of ways, to analyze the data generated through simulations, and to produce plots from the data. We describe the components of NetSimS and carry out a performance evaluation of the system. We also discuss two case studies carried out on large networks using the system. NetSimS is a major component within net.science, a cyberinfrastructure for network science. Index Terms—Agent-Based Simulation, Contagion, Networks, Modeling and Simulation as a Service, Cyberinfrastructure 

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2. A Web-Based System for Contagion Simulations on Networked Populations

   https://doi.org/10.1109/eScience55777.2022.00044  

   Ferdousi, Tanvir; Kishore, Aparna; Machi, Lucas; Machi, Dustin; Kuhlman, Chris J.; Ravi, S. S. (October 2022, IEEE International Conference on e-Science)

   Motivated by a wide range of applications, research on agent-based models of contagion propagation over networks has attracted a lot of attention in the literature. Many of the available software systems for simulating such agent-based models require users to download software, build the executable, and set up execution environments. Further, running the resulting executable may require access to high performance computing clusters. Our work describes an open access software system (NetSimS) that works under the “Modeling and Simulation as a Service” (MSaaS) paradigm. It enables users to run simulations by selecting models and parameter values, initial conditions, and networks through a web interface. The system supports a variety of models and networks with millions of nodes and edges. In addition to the simulator, the system includes components that enable users to choose initial conditions for simulations in a variety of ways, to analyze the data generated through simulations, and to produce plots from the data. We describe the components of NetSimS and carry out a performance evaluation of the system. We also discuss two case studies carried out on large networks using the system. NetSimS is a major component within net.science, a cyberinfrastructure for network science. 

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3. Cell Modeling in Jupyter Notebook using CompuCell3D

   https://doi.org/10.5281/zenodo.7600786  

   Chung, Trinity; Sego, T. J.; Glazier, James A. (January 2023, Journal of advanced technological education)

   CompuCell3D (CC3D) is an open-source software framework for building and executing multi-cell biological virtual-tissue models. It represents cells using the Glazier–Graner–Hogeweg model, also known as Cellular Potts model. The primary CC3D application consists of two separate tools, a smart model editor (Twedit++) and a tool for model execution, visualization and steering (Player). The CompuCell3D version 4.x release introduces support for Jupyter Notebooks, an interactive computational environment, which brings the benefits of reproducibility, portability, and self-documentation. Since model specifications in CC3D are written in Python and CC3DML and Jupyter supports Python and other languages, Jupyter can naturally act as an integrated development environment (IDE) for CC3D users as well as a live document with embedded text and simulations. This update follows the trend in software to move away from monolithic freestanding applications to the distribution of methodologies in the form of libraries that can be used in conjunction with other libraries and packages. With these benefits, CC3D deployed inJupyter Notebook is a more natural and efficient platform for scientific publishing and education using CC3D. 

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4. Learning-accelerated discovery of immune-tumour interactions

   https://doi.org/10.1039/c9me00036d  

   Ozik, Jonathan; Collier, Nicholson; Heiland, Randy; An, Gary; Macklin, Paul (August 2019, Molecular Systems Design & Engineering)

   We present an integrated framework for enabling dynamic exploration of design spaces for cancer immunotherapies with detailed dynamical simulation models on high-performance computing resources. Our framework combines PhysiCell, an open source agent-based simulation platform for cancer and other multicellular systems, and EMEWS, an open source platform for extreme-scale model exploration. We build an agent-based model of immunosurveillance against heterogeneous tumours, which includes spatial dynamics of stochastic tumour–immune contact interactions. We implement active learning and genetic algorithms using high-performance computing workflows to adaptively sample the model parameter space and iteratively discover optimal cancer regression regions within biological and clinical constraints. 

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5. CSonNet: An Agent-Based Modeling Software System for Discrete Time Simulation

   https://doi.org/10.1109/WSC52266.2021.9715287  

   Priest, Joshua D.; Kishore, Aparna; Machi, Lucas; Kuhlman, Chris J.; Machi, Dustin; Ravi, S. S. (December 2021, 2021 Winter Simulation Conference (WSC))

   Contagion dynamics on networks are used to study many problems, including disease and virus epidemics, incarceration, obesity, protests and rebellions, needle sharing in drug use, and hurricane and other natural disaster events. Simulators to study these problems range from smaller-scale serial codes to large-scale distributed systems. In recent years, Python-based simulation systems have been built. In this work, we describe a new Python-based agent-based simulator called CSonNet. It differs from codes such as Epidemics on Networks in that it performs discrete time simulations based on the graph dynamical systems formalism. CSonNet is a parallel code; it implements concurrency through an embarrassingly parallel approach of running multiple simulation instances on a user-specified number of forked processes. It has a modeling framework whereby agent models are composed using a set of pre-defined state transition rules. We provide strong-scaling performance results and case studies to illustrate its features. 

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