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DOE OSTI2025

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and extending traditional property estimation schemes. However, DNNs require large amounts of training data, are challenging to interpret, require large amounts of memory to load even during inference, and have severe difficulties incorporating qualitative chemical knowledge, which are often desired for molecular property prediction tasks. Here, in this study, we present PySIDT (https://github.com/zadorlab/PySIDT), a software for training and running inference on Subgraph Isomorphic Decision Trees (SIDTs). SIDTs are graph-based decision trees made of nodes associated with molecular substructures. Inference is done by descending target molecular structures down the decision tree to nodes with matching subgraph isomorphic substructures and making predictions based on the final (most specific) nodes matched. SIDTs scale down well to dataset sizes much smaller than is feasible for DNNs. As trees of molecular substructures, SIDTs are inherently readable and easy to visualize, making them easy to analyze. They are also straightforward to extend and retrain, facilitate uncertainty estimation, and enable easy integration of expert knowledge. We demonstrate the SIDT approach discussing its application to a diverse range of molecular prediction tasks: rate coefficient estimation, diffusion coefficient estimation, thermochemistry estimation, transition state bond stretch prediction, p K a prediction, stability of molecular structures, stability of surface structures, and prediction of surface lateral interaction energetics. Additionally, we demonstrate the power of the SIDT algorithms in two direct learning curve vanilla comparisons with the popular DNN-based software Chemprop and the popular gradient boosted trees-based software XGBoost on enthalpy of formation and rate coefficient prediction tasks. In particular, in the enthalpy of formation case, vanilla PySIDT is able to outperform vanilla Chemprop and XGBoost across the full range of training/validation set sizes out to 11,560 data points.

Johnson, Matthew Sean [Sandia National Laboratorie↗

DOE OSTI2020

Identifying geologic characteristics and operational decisions to meet global carbon sequestration goals

Geologic carbon sequestration is the process of injecting and storing CO 2 in subsurface reservoirs and is an essential technology for global environmental security (e.g., climate change mitigation) and economic security (e.g., CO 2 tax credits). To meet energy, economic, and environmental goals, society will have to identify vast volumes of high-capacity, low-cost, and viable storage reservoirs for sequestering CO 2 . In turn, this requires understanding how major geologic characteristics (such as reservoir depth, thickness, permeability, porosity, and temperature) and design and operational decisions (such as injection well spacing) impact CO 2 injection rates, storage capacity, and economics. Although many numerical simulation tools exist, they cannot repeat the required thousands or millions of simulations to identify ideal reservoir properties and the sensitivity and interaction between geologic parameters and operational decisions. Here, we use SCO 2 T—a fast-running, reduced-order modeling framework—to explore the sensitivity of major geologic parameters and operational decisions to engineering (CO 2 injection rates, plume dimensions, and storage capacities and effectiveness) and costs. Our results show, for the first time, benefits and impacts such as allowing CO 2 plumes to overlap, how different well spacing patterns affect CO 2 sequestration, the effects on costs of including brine treatment and disposal, and the effect of restricting injection rates to 1 MtCO 2 per y based on well limitations. We reveal multiple novel and unintuitive findings including: (i) deeper reservoirs have reduced carbon sequestration costs until injection rates reach 1 MtCO 2 per y, at which point deeper reservoirs become more expensive, (ii) thicker formations allow for increased injection rates and storage capacity, but thickness barely impacts plume areas, (iii) higher geothermal gradients result in reduced sequestration costs, unless brine treatment/disposal costs are included, at which point reservoirs having lower geothermal gradients are more economical because they produce less brine for each unit of injected CO 2 , and (iv) allowing plumes to overlap has a significantly positive impact of increasing storage capacities but has only a small influence on reducing sequestration costs. Altogether, our results illustrate new scientific conclusions to help identify suitable sites to inject and store CO 2 , to help understand the complex interaction between geology and resulting costs, and to help support the pursuit of meeting global sequestration targets.

58 GEOSCIENCES↗

DOE OSTI2022

Nanosecond machine learning regression with deep boosted decision trees in FPGA for high energy physics

We present a novel application of the machine learning / artificial intelligence method called boosted decision trees to estimate physical quantities on field programmable gate arrays (FPGA). The software package fwXmachina features a new architecture called parallel decision paths that allows for deep decision trees with arbitrary number of input variables. It also features a new optimization scheme to use different numbers of bits for each input variable, which produces optimal physics results and ultraefficient FPGA resource utilization. Problems in high energy physics of proton collisions at the Large Hadron Collider (LHC) are considered. Estimation of missing transverse momentum (E T miss ) at the first level trigger system at the High Luminosity LHC (HL-LHC) experiments, with a simplified detector modeled by Delphes, is used to benchmark and characterize the firmware performance. The firmware implementation with a maximum depth of up to 10 using eight input variables of 16-bit precision gives a latency value of $\mathcal{O}$(10) ns, independent of the clock speed, and $\mathcal{O}$(0.1)% of the available FPGA resources without using digital signal processors.

Instruments & Instrumentation↗

DOE OSTI2025

Real Space Imaging of Field-Driven Decision-Making in Nanomagnetic Galton Boards

A possible spintronic route to hardware implementation for decision-making involves injecting a domain wall into a bifurcated magnetic nanostrip resembling a Y-shaped junction. A decision is made when the domain wall chooses a particular path through the bifurcation. Recently, it was shown that a structure like a nanomagnetic Galton board, which is essentially an array of interconnected Y-shaped junctions, produces outcomes that are stochastic and therefore relevant to artificial neural networks. However, the exact mechanism leading to the robust nature of randomness is unknown. Here, in this study, we directly image the decision-making process in nanomagnetic Galton boards using Lorentz transmission electron microscopy. We identify that the stochasticity in nanomagnetic Galton boards arises as a culmination of (1) the topology of the injected domain wall, (2) dissimilarly sized vertices, and (3) the strength of the applied field. Our results pave the way to a detailed understanding of stochasticity in nanomagnetic networks.

lorentz microscopy↗

DOE OSTI2022

Distributionally Robust Decision Making Leveraging Conditional Distributions

Distributionally robust optimization (DRO) is a powerful tool for decision making under uncertainty. It is particularly appealing because of its ability to leverage existing data. However, many practical problems call for decision-making with some auxiliary information, and DRO in the context of conditional distributions is not straightforward. We propose a conditional kernel distributionally robust optimization (CKDRO) method that enables robust decision making under conditional distributions through kernel DRO and the conditional mean operator in the reproducing kernel Hilbert space (RKHS). In particular, we consider problems where there is a correlation between the unknown variable y and an auxiliary observable variable x. Given past data of the two variables and a queried auxiliary variable, CKDRO represents the conditional distribution P(y|x) as the conditional mean operator in the RKHS space and quantifies the ambiguity set in the RKHS as well, which depends on the size of the dataset as well as the query point. To justify the use of RKHS, we demonstrate that the ambiguity set defined in RKHS can be viewed as a ball under a metric that is similar to the Wasserstein metric. The DRO is then dualized and solved via a finite dimensional convex program. The proposed CKDRO approach is applied to a generation scheduling problem and shows that the result of CKDRO is superior to common benchmarks in terms of quality and robustness.

Chen, Yuxiao↗

DOE OSTI2023

Numerical and Visual Representations of Uncertainty Lead to Different Patterns of Decision Making

Although visualizations are a useful tool for helping people to understand information, they can also have unintended effects on human cognition. This is especially true for uncertain information, which is difficult for people to understand. Prior work has found that different methods of visualizing uncertain information can produce different patterns of decision making from users. However, uncertainty can also be represented via text or numerical information, and few studies have systematically compared these types of representations to visualizations of uncertainty. We present two experiments that compared visual representations of risk (icon arrays) to numerical representations (natural frequencies) in a wildfire evacuation task. Like prior studies, we found that different types of visual cues led to different patterns of decision making. In addition, our comparison of visual and numerical representations of risk found that people were more likely to evacuate when they saw visualizations than when they saw numerical representations. These experiments reinforce the idea that design choices are not neutral: seemingly minor differences in how information is represented can have important impacts on human risk perception and decision making.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Agent-Centric Approach for Cybersecurity Decision-Support with Partial Observability

Generating automated cyber resilience policies for real-world settings is a challenging research problem that must account for uncertainties in system state over time and dynamics between attackers and defenders. In addition to understanding attacker and defender motives and tools, and identifying “relevant” system and attack data, it is also critical to develop rigorous mathematical formulations representing the defender’s decision-support problem under uncertainty. Game-theoretic approaches involving cyber resource allocation optimization with Markov decision processes (MDP) have been previously proposed in the literature. Moreover, advancements in reinforcement learning approaches have motivated the development of partially observable stochastic games (POSGs) in various multi-agent problem domains with partial information. Recent advances in cyber-system state space modeling have also generated interest in potential applicability of POSGs for cybersecurity. However, as is the case in strategic card games such as poker, research challenges using game-theoretic approaches for practical cyber defense applications include: 1) solving for equilibrium and designing efficient algorithms for large-scale, general problems; 2) establishing mathematical guarantees that equilibrium exists; 3) handling possible existence of multiple equilibria; and 4) exploitation of opponent weaknesses. Inspired by advances in solving strategic card games while acknowledging practical challenges associated with the use of game-theoretic approaches in cyber settings, this paper proposes an agent-centric approach for cybersecurity decision-support with partial system state observability.

Tipireddy, Ramakrishna↗

DOE OSTI2015

SU-E-T-23: A Developing Australian Network for Datamining and Modelling Routine Radiotherapy Clinical Data and Radiomics Information for Rapid Learning and Clinical Decision Support

Purpose: Large amounts of routine radiotherapy (RT) data are available, which can potentially add clinical evidence to support better decisions. A developing collaborative Australian network, with a leading European partner, aims to validate, implement and extend European predictive models (PMs) for Australian practice and assess their impact on future patient decisions. Wider objectives include: developing multi-institutional rapid learning, using distributed learning approaches; and assessing and incorporating radiomics information into PMs. Methods: Two initial standalone pilots were conducted; one on NSCLC, the other on larynx, patient datasets in two different centres. Open-source rapid learning systems were installed, for data extraction and mining to collect relevant clinical parameters from the centres’ databases. The European DSSs were learned (“training cohort”) and validated against local data sets (“clinical cohort”). Further NSCLC studies are underway in three more centres to pilot a wider distributed learning network. Initial radiomics work is underway. Results: For the NSCLC pilot, 159/419 patient datasets were identified meeting the PM criteria, and hence eligible for inclusion in the curative clinical cohort (for the larynx pilot, 109/125). Some missing data were imputed using Bayesian methods. For both, the European PMs successfully predicted prognosis groups, but with some differences in practice reflected. For example, the PM-predicted good prognosis NSCLC group was differentiated from a combined medium/poor prognosis group (2YOS 69% vs. 27%, p<0.001). Stage was less discriminatory in identifying prognostic groups. In the good prognosis group two-year overall survival was 65% in curatively and 18% in palliatively treated patients. Conclusion: The technical infrastructure and basic European PMs support prognosis prediction for these Australian patient groups, showing promise for supporting future personalized treatment decisions, improved treatment quality and potential practice changes. The early indications from the distributed learning and radiomics pilots strengthen this. Improved routine patient data quality should strengthen such rapid learning systems.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Climate Services for Agriculture: Tools for Informing Decisions Relating to Climate Change and Climate Variability in the Wine Industry

Australia’s changing climate is already impacting the agriculture sector and will continue to do so in the future. To help respond to these impacts, the Climate Services for Agriculture (CSA) platform presents readily accessible climate data, including future climate projections, relevant to specific agricultural commodities. This wine industry example aims to demonstrate the functionality and utility of the CSA for national use across a broad range of commodities. Methods and Results. The platform includes commodity-relevant climate indices designed in consultation with experts to ensure that they are as salient to producers as possible; the wine-grape specific indices include measures of growing season temperature, rainfall, extreme heat, and frost. Here, we describe the research behind the wine-grape specific indices and present sample outputs from the CSA platform for a site within a selected winegrowing region. We note the CSA platform has been developed through an extensive and continuing user engagement initiative, ensuring it meets the needs of the agriculture community as they grapple with how to make decisions based on longer term climate projections. Conclusions. Provision of past, seasonal outlook, and future climate information for Australia and for a range of important agricultural commodities can help improve on-farm planning and decision-making to respond to climate risks. The wine industry provides a leading example of how to use these data for decision-making, noting ongoing adjustments will be needed. Significance of the Study. The CSA platform brings together historical climate data, seasonal climate outlooks, and future climate projections to assist agricultural producers to better manage climate variability and climate change. It aims to nationalise this information for all major agricultural commodities in Australia. We use wine production as a demonstration case here.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

A systematic decision-making methodology to formalize the selection of degree of realism in screening analysis of probabilistic risk assessment

In the nuclear power domain, Probabilistic Risk Assessment (PRA) is used to inform decision-making for Nuclear Power Plants (NPPs). Recently, there has been an increase in the utilization of modeling and simulation (M&S) to support the estimation of PRA inputs. Risk analysts should carefully select the PRA items that require M&S and their degree of realism (DoR) with consideration of the required resources. To support this selection, this article formulates a systematic decision-making approach for the DoR selection. The DoR selection is made based on two predictive decision-making attributes: the predicted differences in safety risk estimate (ΔSaRi) and the cost of analysis (ΔCAN). This research also develops and quantifies causal models to estimate ΔSaRi and ΔCAN. The causal model-based prediction of ΔSaRi and ΔCAN helps reduce the trial-and-error nature of the DoR selection in the PRA screening analysis and provides insights for DoR selection and the gradual refinements of PRA realism. This approach is demonstrated for a case study on fire PRA of NPPs, where an adequate DoR is selected from two fire models: an engineering correlation and a zone model.

Alkhatib, Sari [Department of Nuclear, Plasma, and↗

DOE OSTI2017

Fermilab HEPCloud Facility Decision Engine Design

The Decision Engine is a critical component of the HEP Cloud Facility. It provides the functionality of resource scheduling for disparate resource providers, including those which may have a cost or a restricted allocation of cycles. Along with the architecture, design, and requirements for the Decision Engine, this document will provide the rationale and explanations for various design decisions. In some cases, requirements and interfaces for a limited subset of external services will be included in this document. This document is intended to be a high level design. The design represented in this document is not complete and does not break everything down in detail. The class structures and pseudo-code exist for example purposes to illustrate desired behaviors, and as such, should not be taken literally. The protocols and behaviors are the important items to take from this document. This project is still in prototyping mode so flaws and inconsistencies may exist and should be noted and treated as failures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Historical Comparison of Capacity Build Decisions from the Regional Energy Deployment System (ReEDS) Model

The Regional Energy Deploy System (ReEDS) capacity expansion model is frequently used to project the evolution of the U.S. power sector under a wide range of conditions. However, the model's capacity expansion decisions have never been evaluated against historical capacity expansion decisions. In this work, we perform a model validation exercise, comparing capacity expansion decision from ReEDS for 2010-2016 against the actual buildout of the electricity sector. We find that with three key adjustments ReEDS is able to reproduce national level results with reasonably high accuracy. Those three adjustments are to use historical average planning reserve margins instead of the NERC-recommended reserve margin levels, using actual financing costs rather than long-term average financing costs, and disallowing the lowest-cost hydropower upgrades, geothermal sites, and compress-air energy storage sites. We also compare the ReEDS results at a state-level and find that state-level results can be better represented by including a penalty for transferring power between regions. The improved results with that penalty indicate that the ReEDS transmission representation is likely not sufficiently stringent, and should be improved. Overall these results show that with the improvements described above, ReEDS can effectively reproduce historical capacity additions, which increases our confidence in using the model in making forward-looking projections.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2018

Development of Integrated Biomimetic Framework with Intelligent Monitoring, Cognition and Decision Capabilities for Control of Advanced Energy Plants

The objective of the project entitled “Development of Integrated Biomimetic Framework with Intelligent Monitoring, Cognition, and Decision Capabilities for Control of Advanced Energy Plants” is to develop algorithms and methodologies for designing a biomimetic control system for optimal control of advanced energy plants. Traditionally, control systems have been designed based on assumed a priori knowledge of the process system. A number of variables are manipulated to accomplish disturbance rejection and/or servo control performance. While it is possible to adapt the process model based on available data, the control structure and the controllers rarely change. Thus, the knowledge learnt during process operation is lost or remains underutilized. In addition, the business models of today, especially for power plants, are rapidly changing. The power plant operators are being pushed to the edge due to the penetration of renewable energy derived power to the grid, the demand for high efficiency, ever-tightening environmental regulations, and requirements for increased plant availability. Thus, power plant operations need to be agile and should adapt quickly to the dynamic requirements. A number of characteristics distinguish biological systems from the traditional process control systems. Self-organization, distributed intelligence, adaptability, intelligent monitoring, cognition, and decision capabilities are some of the powerful characteristics of the biological world that can be effectively utilized in process control. At the top, the central nervous system (CNS) integrates the information from and coordinates the activities of all parts of the bodies (for bilaterian animals). Inspired by these distinct characteristics, this project seeks to develop methodologies and algorithms to accomplish: (i) self-organization of the control structure for maximizing the plant’s operating profit by mimicking the function of the cortical areas in the human brain, (ii) distributed and adaptive controllers that mimic the rule of pursuit present in ants, (iii) intelligent monitoring of the controllers powered with cognition and decision capabilities that mimic the artificial immune systems, and (iv) seamless coordination and integration in the control system that mimics the CNS.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2018

Supporting Risk-Based Decision-Making to Minimize Facility-Associated Re-Introduction of Poliovirus: Phase I

Sandia National Laboratories and Gryphon Scientific, as supported and directed by the CDC Center for Preparedness and Response (CPR), studied the process of risk assessment and risk-based decision-making in facilities expected to continue possessing poliovirus strains. The first phase of the study was conducted in anticipation of developing a tool to support decision-making processes for poliovirus containment to minimize the risk of facility-associated re-introduction of poliovirus. The study results supported the starting assumption that risk management of poliovirus will be aided by more rigorous and consistent risk assessment and that experience-based risk assessment is, by itself, inadequate to understand risk in a post-eradication world. These results were derived from review of polio virus literature, oversight documents, current and expected practices, and from discussions with affected facilities. Based on these results and on additional discussions with facilities, the study team recommends development of a quantitative risk assessment tool as well as improving access to and the quality of data for informing risk-based decision-making.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Integrating Cambium Marginal Costs into Electric Sector Decisions: Opportunities to Integrate Cambium Marginal Cost Data into Berkeley Lab Analysis and Technical Assistance

NREL’s Cambium tool generates forward-looking simulations of marginal wholesale electricity costs associated with NREL’s Standard Scenarios. The scenarios include growing shares of variable renewable energy (VRE, i.e. wind and solar), among other power sector assumptions, between 2018 and 2050. The tool’s primary output—hourly costs at more than 130 balancing areas—could serve as public and transparent data source that supports electric-sector decision-making processes across the U.S. Berkeley Lab conducts a large range of analyses that use historical and forward-looking wholesale electricity prices to inform electric-sector decisions. In this report, Berkeley Lab uses its expertise to evaluate the Cambium cost data. We compare Cambium data with historical wholesale prices for the year 2018 and other modeled prices for the year 2030. We then present eight case studies in which Berkeley Lab researchers use Cambium data to replicate previous analyses based on other price datasets. We describe where primary findings and underlying key price dynamics align or differ, and highlight possible novel insights from the Cambium data. Finally, we qualitatively evaluate the suitability of Cambium costs in ten additional Berkeley Lab studies, though a direct comparison with alternative price data was not feasible at this time. The goal is to inform how electric-sector decision-makers and DOE program offices may be able to use this cohesive dataset, and to highlight what improvements to Cambium may make it even more useful.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Simple Acceptance Decisions and Acceptance Risk

Acceptance risk may be estimated using cumulative probability distribution functions applied to populations of measurands and test measurement values. “Simple acceptance” is a decision rule that sets the acceptance range of a test result equal to the tolerance range specification. While acceptance risk is comprised of both consumer risk and producer risk, this paper compares the effects of simple acceptance decision rules and guardbanding decision rules on consumer risk. Consumer risk is also known as the probability of false acceptance. The terms describe the risk of accepting test results as passing when the actual values exceed specification limits. False acceptance is only possible when the true value of a measurand is out of tolerance and the test result indicates that the measurand is within tolerance. Metrologists generally have some information about the test uncertainty regarding a specific acceptance test result. Along with a general lack of knowledge regarding the measurand population parameters, the complicated interplay between risk, dispersion, and central values generally prevents calibration laboratories from fully characterizing acceptance probabilities. Organizations that model the measurand populations can reduce consumer risk by avoiding certification of items whose measurand populations are not well centered. The models in this paper present a recurring trend: guardbanding reduces nonnegligible risks of false acceptance when compared to simple acceptance. However, guardbanding is not the most effective means of acceptance risk mitigation. Systematic characterization of measurand populations can provide the information a calibration laboratory needs to reliably control acceptance risk.

42 ENGINEERING↗

DOE OSTI2023

State Energy Justice Roundtable Series: Participation in Decision Making

The National Association of Regulatory Utility Commissioners (NARUC), National Association of State Energy Officials (NASEO), and National Governors Association (NGA) hosted a State Energy Justice Roundtable (Roundtable) in April 2022. Participants included federal and state decision-makers, members of community-based organizations, and subject-matter experts. The Roundtable members explored current state efforts to articulate and incorporate energy justice concerns into energy-related decision-making. Participants established connections with one another to better understand the current landscape of existing resources, learn about emerging efforts, and identify ongoing support opportunities for advancing energy justice. This paper is one of five authored by the host organizations on topics that were the focus of the Roundtable. Each paper summarizes key themes, emerging efforts, and group takeaways that were discussed at the Roundtable and should assist state members in developing and meeting their own state goals around energy justice. The papers all include the same discussions of background, introduction, and reading list so they can be read separately. Each paper is written from the perspective of one association and includes options for its members to take actions that could support more equitable state energy policies and programs. The five papers cover: • Participation in decision making (NARUC) • Customer affordability and arrearages (NARUC) • Energy justice metrics (NARUC) • Equity in clean energy research and development (NASEO) • Equitable distributed energy resource (DER) access (NGA). The resources and recommendations listed in these papers are not meant to be exhaustive, as this field of study continues to evolve. Although this brief is focused on electricity, energy justice considerations extend to all energy needs and services, including the impact of energy extraction, processing, and distribution functions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

LDRD23-0184: Resilience and Hazard Risk Assessment to Prioritize Security Operations for Decisions and Impacts (RHAPSODI)

Recent examples provide a significant concern for the resilience of the U.S. electric grid and represent a need for enhanced decision-making to address an increasingly wide range of complex system interactions and potential consequences. In response, this LDRD project produced a proof-of-concept evaluation called the Resilience and Hazard Assessment to Prioritize Security Operations for Decisions and Impacts (RHAPSODI) methodology as an agile and flexible analytic framework capable of addressing multiple, diverse threats to desired electric grid performance. After empirically grounding needs for the future of U.S. electric grid resilience, this project employed the systems-theoretic process analysis (STPA) to develop a systems engineering risk model. The results of a completed feasibility study of a notional high voltage transmission system demonstrate an improved ability to incorporate both spatial (e.g., geographically distributed) and temporal (e.g., dynamic and time-dependent) elements of security risk to the gird. The success of this LDRD project provides the foundation for further evolution of the systems engineering risk model for the grid; derivation of quantitative approaches to evaluate risk and resilience performance; facilitation of agile experimenting and grid sensitivity to a range of vulnerabilities; and development of tools to assist decision-makers in enhancing U.S. electrical grid resilience.

24 POWER TRANSMISSION AND DISTRIBUTION↗