Publications

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Machine learning models are promising as surrogates in optimization when replacing difficult to solve equations or black-box type models. This work demonstrates the viability of linear model decision trees as piecewise-linear surrogates in decision-making problems. Linear model decision trees can be represented exactly in mixed-integer linear programming (MILP) and mixed-integer quadratic constrained programming (MIQCP) formulations. Furthermore, they can represent discontinuous functions, bringing advantages over neural networks in some cases. We present several formulations using transformations from Generalized Disjunctive Programming (GDP) formulations and modifications of MILP formulations for gradient boosted decision trees (GBDT). We then compare the computational performance of these different MILP and MIQCP representations in an optimization problem and illustrate their use on engineering applications. We observe faster solution times for optimization problems with linear model decision tree surrogates when compared with GBDT surrogates using the Optimization and Machine Learning Toolkit (OMLT).

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This report documents the Resilience Enhancements through Deep Learning Yields (REDLY) project, a three-year effort to improve electrical grid resilience by developing scalable methods for system operators to protect the grid against threats leading to interrupted service or physical damage. The computational complexity and uncertain nature of current real-world contingency analysis presents significant barriers to automated, real-time monitoring. While there has been a significant push to explore the use of accurate, high-performance machine learning (ML) model surrogates to address this gap, their reliability is unclear when deployed in high-consequence applications such as power grid systems. Contemporary optimization techniques used to validate surrogate performance can exploit ML model prediction errors, which necessitates the verification of worst-case performance for the models.

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Sandia National Laboratories has developed a capability to estimate parameters of epidemiological models from case reporting data to support responses to the COVID-19 pandemic. A differentiating feature of this work is the ability to simultaneously estimate county-specific disease transmission parameters in a nation-wide model that considers mobility between counties. The approach is focused on estimating parameters in a stochastic SEIR model that considers mobility between model patches (i.e., counties) as well as additional infectious compartments. The inference engine developed by Sandia includes (1) reconstruction and (2) transmission parameter inference. Reconstruction involves estimating current population counts within each of the compartments in a modified SEIR model from reported case data. Reconstruction produces input for the inference formulations, and it provides initial conditions that can be used in other modeling and planning efforts. Inference involves the solution of a large-scale optimization problem to estimate the time profiles for the transmission parameters in each county. These provide quantification of changes in the transmission parameter over time (e.g., due to impact of intervention strategies). This capability has been implemented in a Python-based software package, epi_inference, that makes extensive use of Pyomo [5] and IPOPT [10] to formulate and solve the inference formulations.

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This report summarizes the activities performed as part of the Science and Engineering of Cybersecurity by Uncertainty quantification and Rigorous Experimentation (SECURE) Grand Challenge LDRD project. We provide an overview of the research done in this project, including work on cyber emulation, uncertainty quantification, and optimization. We present examples of integrated analyses performed on two case studies: a network scanning/detection study and a malware command and control study. We highlight the importance of experimental workflows and list references of papers and presentations developed under this project. We outline lessons learned and suggestions for future work.

This work focuses on estimation of unknown states and parameters in a discrete-time, stochastic, SEIR model using reported case counts and mortality data. An SEIR model is based on classifying individuals with respect to their status in regards to the progression of the disease, where S is the number individuals who remain susceptible to the disease, E is the number of individuals who have been exposed to the disease but not yet infectious, I is the number of individuals who are currently infectious, and R is the number of recovered individuals. For convenience, we include in our notation the number of infections or transmissions, T, that represents the number of individuals transitioning from compartment S to compartment E over a particular interval. Similarly, we use C to represent the number of reported cases.

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PAO is a Python-based package for Adversarial Optimization. The goal of this package is to provide a general modeling and analysis capability for bilevel, trilevel and other multilevel optimization forms that express adversarial dynamics. PAO integrates two different modeling abstractions: 1. Algebraic models extend the modeling concepts in the Pyomo algebraic modeling language to express problems with an intuitive algebraic syntax. Thus, we expect that this modeling abstraction will commonly be used by PAO end-users. 2. Compact models express objective and constraints in a manner that is typically used to express the mathematical form of these problems (e.g. using vector and matrix data types). PAO denes custom Multilevel Problem Representations (MPRs) that simplify the implementation of solvers for bilevel, trilevel and other multilevel optimization problems.

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Securing cyber systems is of paramount importance, but rigorous, evidence-based techniques to support decision makers for high-consequence decisions have been missing. The need for bringing rigor into cybersecurity is well-recognized, but little progress has been made over the last decades. We introduce a new project, SECURE, that aims to bring more rigor into cyber experimentation. The core idea is to follow the footsteps of computational science and engineering and expand similar capabilities to support rigorous cyber experimentation. In this paper, we review the cyber experimentation process, present the research areas that underlie our effort, discuss the underlying research challenges, and report on our progress to date. This paper is based on work in progress, and we expect to have more complete results for the conference.

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