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  1. Abstract

    Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingly, for quantitative predictions that can be used as part of a design tool in full partnership with experimental synthesis and characterization. Modeling and simulation is the essential bridge from good science to good engineering, spanning from fundamental understanding of materials behavior to deliberate design of new materials technologies leveraging new properties and processes. This Roadmap presents a broad overview of the extensive impact computational modeling has had in materials science in the past few decades, and offers focused perspectives on where the path forward lies as this rapidly expanding field evolves to meet the challenges of the next few decades. The Roadmap offers perspectives on advances within disciplines as diverse as phase field methods to model mesoscale behavior and molecular dynamics methods to deduce the fundamental atomic-scale dynamical processes governing materials response, to the challenges involved in the interdisciplinary research that tackles complex materials problems where the governing phenomena span different scales of materials behavior requiring multiscale approaches. The shift from understanding fundamental materials behavior to development of quantitative approaches to explain and predict experimental observations requires advances in the methods and practice in simulations for reproducibility and reliability, and interacting with a computational ecosystem that integrates new theory development, innovative applications, and an increasingly integrated software and computational infrastructure that takes advantage of the increasingly powerful computational methods and computing hardware.

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  2. Abstract Complex models in physics, biology, economics, and engineering are often sloppy , meaning that the model parameters are not well determined by the model predictions for collective behavior. Many parameter combinations can vary over decades without significant changes in the predictions. This review uses information geometry to explore sloppiness and its deep relation to emergent theories. We introduce the model manifold of predictions, whose coordinates are the model parameters. Its hyperribbon structure explains why only a few parameter combinations matter for the behavior. We review recent rigorous results that connect the hierarchy of hyperribbon widths to approximation theory, and to the smoothness of model predictions under changes of the control variables. We discuss recent geodesic methods to find simpler models on nearby boundaries of the model manifold—emergent theories with fewer parameters that explain the behavior equally well. We discuss a Bayesian prior which optimizes the mutual information between model parameters and experimental data, naturally favoring points on the emergent boundary theories and thus simpler models. We introduce a ‘projected maximum likelihood’ prior that efficiently approximates this optimal prior, and contrast both to the poor behavior of the traditional Jeffreys prior. We discuss the way the renormalization group coarse-graining in statistical mechanics introduces a flow of the model manifold, and connect stiff and sloppy directions along the model manifold with relevant and irrelevant eigendirections of the renormalization group. Finally, we discuss recently developed ‘intensive’ embedding methods, allowing one to visualize the predictions of arbitrary probabilistic models as low-dimensional projections of an isometric embedding, and illustrate our method by generating the model manifold of the Ising model. 
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  3. In this paper, we consider the problem of quantifying parametric uncertainty in classical empirical interatomic potentials (IPs) using both Bayesian (Markov Chain Monte Carlo) and frequentist (profile likelihood) methods. We interface these tools with the Open Knowledgebase of Interatomic Models and study three models based on the Lennard-Jones, Morse, and Stillinger–Weber potentials. We confirm that IPs are typically sloppy, i.e., insensitive to coordinated changes in some parameter combinations. Because the inverse problem in such models is ill-conditioned, parameters are unidentifiable. This presents challenges for traditional statistical methods, as we demonstrate and interpret within both Bayesian and frequentist frameworks. We use information geometry to illuminate the underlying cause of this phenomenon and show that IPs have global properties similar to those of sloppy models from fields, such as systems biology, power systems, and critical phenomena. IPs correspond to bounded manifolds with a hierarchy of widths, leading to low effective dimensionality in the model. We show how information geometry can motivate new, natural parameterizations that improve the stability and interpretation of uncertainty quantification analysis and further suggest simplified, less-sloppy models. 
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