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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Fast MAP Search for Compact Additive Tree Ensembles (CATE)

Since their inception, additive ensembles have been shown to provide a highly effective and robust frame-work for a variety of classification and prediction tasks. Their successful application in a practical setting, however, usually depends on specifying a priori several operational parameters that can be difficult or time-consuming to estimate. In particular, the number of constituent models (e.g., decision trees, logistic models) that comprise the ensemble induces a tradeoff between performance and efficiency that may not be readily characterized a priori. This dichotomy varies with several key factors (e.g., the nature of the underlying models, availability of training data, etc.) and is especially critical in contexts where memory is at a premium (e.g., limited hardware [19]) and/or computational speed is paramount (e.g., real-time stock trading, cybersecurity). We have frequently observed that the classification performance of the ensemble tends to plateau (i.e., achieve saturation) as the number of members in the ensemble (i.e., ensemble size) increases, so that eventually the marginal gain from adding further models falls below a desired tolerance. This observation suggests that superior performance may be achieved via overspecification of the ensemble size. In practice, however, this strategy can easily produce simultaneously redundant and overly complex ensembles at a significant expense to computational efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Integrating Embodied Carbon Knowledge for Design Decisions: Preprint

Measuring energy consumption of buildings is well established, and techniques to evaluate the carbon associated with operating buildings are improving. Embodied carbon of buildings is more complex as it considers the release of carbon throughout the building material supply chain and building material end of life fate. Decisions made early during the design and construction of the building can influence and potentially reduce the embodied carbon of buildings. The design and construction communities are uniquely positioned to make decisions that reduce embodied carbon. The objective of this project is to understand barriers to low carbon design and delivery and to point the design and construction communities to useful resources that will result in decisions that reduce embodied carbon. The outcomes of this work include educational resources that familiarize designers and contractors with embodied carbon and life cycle assessments (LCA), case studies that focus on design changes from LCA results, an overview of LCA tools, and examples of readily available, cost-effective design and construction steps to lower embodied carbon. We present an evaluation of existing resources, organized in a decision tree guidance, and identify gaps for further resource development. Through this evaluation process we investigated ways to streamline the process of identifying barriers to implementing solutions quickly.

design professional decisions↗
NASA NTRS2016

An Integrated Gate Turnaround Management Concept Leveraging Big Data Analytics for NAS Performance Improvements

"Gate Turnaround" plays a key role in the National Air Space (NAS) gate-to-gate performance by receiving aircraft when they reach their destination airport, and delivering aircraft into the NAS upon departing from the gate and subsequent takeoff. The time spent at the gate in meeting the planned departure time is influenced by many factors and often with considerable uncertainties. Uncertainties such as weather, early or late arrivals, disembarking and boarding passengers, unloading/reloading cargo, aircraft logistics/maintenance services and ground handling, traffic in ramp and movement areas for taxi-in and taxi-out, and departure queue management for takeoff are likely encountered on the daily basis. The Integrated Gate Turnaround Management (IGTM) concept is leveraging relevant historical data to support optimization of the gate operations, which include arrival, at the gate, departure based on constraints (e.g., available gates at the arrival, ground crew and equipment for the gate turnaround, and over capacity demand upon departure), and collaborative decision-making. The IGTM concept provides effective information services and decision tools to the stakeholders, such as airline dispatchers, gate agents, airport operators, ramp controllers, and air traffic control (ATC) traffic managers and ground controllers to mitigate uncertainties arising from both nominal and off-nominal airport gate operations. IGTM will provide NAS stakeholders customized decision making tools through a User Interface (UI) by leveraging historical data (Big Data), net-enabled Air Traffic Management (ATM) live data, and analytics according to dependencies among NAS parameters for the stakeholders to manage and optimize the NAS performance in the gate turnaround domain. The application will give stakeholders predictable results based on the past and current NAS performance according to selected decision trees through the UI. The predictable results are generated based on analysis of the unique airport attributes (e.g., runway, taxiway, terminal, and gate configurations and tenants), and combined statistics from past data and live data based on a specific set of ATM concept-of-operations (ConOps) and operational parameters via systems analysis using an analytic network learning model. The IGTM tool will then bound the uncertainties that arise from nominal and off-nominal operational conditions with direct assessment of the gate turnaround status and the impact of a certain operational decision on the NAS performance, and provide a set of recommended actions to optimize the NAS performance by allowing stakeholders to take mitigation actions to reduce uncertainty and time deviation of planned operational events. An IGTM prototype was developed at NASA Ames Simulation Laboratories (SimLabs) to demonstrate the benefits and applicability of the concept. A data network, using the System Wide Information Management (SWIM)-like messaging application using the ActiveMQ message service, was connected to the simulated data warehouse, scheduled flight plans, a fast-time airport simulator, and a graphic UI. A fast-time simulation was integrated with the data warehouse or Big Data/Analytics (BAI), scheduled flight plans from Aeronautical Operational Control AOC, IGTM Controller, and a UI via a SWIM-like data messaging network using the ActiveMQ message service, illustrated in Figure 1, to demonstrate selected use-cases showing the benefits of the IGTM concept on the NAS performance.

Efficent ATM systems↗
DOE OSTI2022

Active meta-learning for predicting and selecting perovskite crystallization experiments

Autonomous experimentation systems use algorithms and data from prior experiments to select and perform new experiments in order to meet a specified objective. In most experimental chemistry situations, there is a limited set of prior historical data available, and acquiring new data may be expensive and time consuming, which places constraints on machine learning methods. Active learning methods prioritize new experiment selection by using machine learning model uncertainty and predicted outcomes. Meta-learning methods attempt to construct models that can learn quickly with a limited set of data for a new task. Here in this paper, we applied the model-agnostic meta-learning (MAML) model and the Probabilistic LATent model for Incorporating Priors and Uncertainty in few-Shot learning (PLATIPUS) approach, which extends MAML to active learning, to the problem of halide perovskite growth by inverse temperature crystallization. Using a dataset of 1870 reactions conducted using 19 different organoammonium lead iodide systems, we determined the optimal strategies for incorporating historical data into active and meta-learning models to predict reaction compositions that result in crystals. We then evaluated the best three algorithms (PLATIPUS and active-learning k-nearest neighbor and decision tree algorithms) with four new chemical systems in experimental laboratory tests. With a fixed budget of 20 experiments, PLATIPUS makes superior predictions of reaction outcomes compared to other active-learning algorithms and a random baseline.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Learning in continuous action space for developing high dimensional potential energy models

Reinforcement learning (RL) approaches that combine a tree search with deep learning have found remarkable success in searching exorbitantly large, albeit discrete action spaces, as in chess, Shogi and Go. Many real-world materials discovery and design applications, however, involve multi-dimensional search problems and learning domains that have continuous action spaces. Exploring high-dimensional potential energy models of materials is an example. Traditionally, these searches are time consuming (often several years for a single bulk system) and driven by human intuition and/or expertise and more recently by global/local optimization searches that have issues with convergence and/or do not scale well with the search dimensionality. Here, in a departure from discrete action and other gradient-based approaches, we introduce a RL strategy based on decision trees that incorporates modified rewards for improved exploration, efficient sampling during playouts and a “window scaling scheme" for enhanced exploitation, to enable efficient and scalable search for continuous action space problems. Using high-dimensional artificial landscapes and control RL problems, we successfully benchmark our approach against popular global optimization schemes and state of the art policy gradient methods, respectively. We demonstrate its efficacy to parameterize potential models (physics based and high-dimensional neural networks) for 54 different elemental systems across the periodic table as well as alloys. We analyze error trends across different elements in the latent space and trace their origin to elemental structural diversity and the smoothness of the element energy surface. Broadly, our RL strategy will be applicable to many other physical science problems involving search over continuous action spaces.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Predicting the Operational Acceptance of Airborne Flight Reroute Requests Using Data Mining

For tools that generate more efficient flight routes or reroute advisories, it is important to ensure compatibility of automation and autonomy decisions with human objectives so as to ensure acceptability by the human operators. In this paper, the authors developed a proof of concept predictor of operational acceptability for route changes during a flight. Such a capability could have applications in automation tools that identify more efficient routes around airspace impacted by weather or congestion and that better meet airline preferences. The predictor is based on applying data mining techniques, including logistic regression, a decision tree, a support vector machine, a random forest and Adaptive Boost, to historical flight plan amendment data reported during operations and field experiments. Cross validation was used for model development, while nested cross validation was used to validate the models. The model found to have the best performance in predicting air traffic controller acceptance or rejection of a route change, using the available data from Fort Worth Air Traffic Control Center and its adjacent Centers, was the random forest, with an F-score of 0.77. This result indicates that the operational acceptance of reroute requests does indeed have some level of predictability, and that, with suitable data, models can be trained to predict the operational acceptability of reroute requests. Such models may ultimately be used to inform route selection by decision support tools, contributing to the development of increasingly autonomous systems that are capable of routing aircraft with less human input than is currently the case.

Operational Acceptability↗
NASA NTRS2022

A Dynamic Landslide Hazard Monitoring Framework for the Lower Mekong Region

The Lower Mekong region is one of the most landslide-prone areas of the world. Despite the need for dynamic characterization of landslide hazard zones within the region, it is largely understudied for several reasons. Dynamic and integrated understanding of landslide processes requires landslide inventories across the region, which have not been available previously. Computational limitations also hamper regional landslide hazard assessment, including accessing and processing remotely sensed information. Finally, open-source software and modelling packages are required to address regional landslide hazard analysis. Leveraging an open-source data-driven global Landslide Hazard Assessment for Situational Awareness model framework, this study develops a region-specific dynamic landslide hazard system leveraging satellite-based Earth observation data to assess landslide hazards across the lower Mekong region. A set of landslide inventories were prepared from high-resolution optical imagery using advanced image-processing techniques. Several static and dynamic explanatory variables (i.e., rainfall, soil moisture, slope, relief, distance to roads, distance to faults, distance to rivers) were considered during the model development phase. An extreme gradient boosting decision tree model was trained for the monsoon period of 2015–2019 and the model was evaluated with independent inventory information for the 2020 monsoon period. The model performance demonstrated considerable skill using receiver operating characteristic curve statistics, with Area Under the Curve values exceeding 0.95. The model architecture was designed to use near-real-time data, and it can be implemented in a cloud computing environment (i.e., Google Cloud Platform) for the routine assessment of landslide hazards in the Lower Mekong region. This work was developed in collaboration with scientists at the Asian Disaster Preparedness Center as part of the NASA SERVIR Program’s Mekong hub. The goal of this work is to develop a suite of tools and services on accessible open-source platforms that support and enable stakeholder communities to better assess landslide hazard and exposure at local to regional scales for decision making and planning.

Nishan Kumar Biswas↗
NASA NTRS1989

A design philosophy for multi-layer neural networks with applications to robot control

A system is proposed which receives input information from many sensors that may have diverse scaling, dimension, and data representations. The proposed system tolerates sensory information with faults. The proposed self-adaptive processing technique has great promise in integrating the techniques of artificial intelligence and neural networks in an attempt to build a more intelligent computing environment. The proposed architecture can provide a detailed decision tree based on the input information, information stored in a long-term memory, and the adapted rule-based knowledge. A mathematical model for analysis will be obtained to validate the cited hypotheses. An extensive software program will be developed to simulate a typical example of pattern recognition problem. It is shown that the proposed model displays attention, expectation, spatio-temporal, and predictory behavior which are specific to the human brain. The anticipated results of this research project are: (1) creation of a new dynamic neural network structure, and (2) applications to and comparison with conventional multi-layer neural network structures. The anticipated benefits from this research are vast. The model can be used in a neuro-computer architecture as a building block which can perform complicated, nonlinear, time-varying mapping from a multitude of input excitory classes to an output or decision environment. It can be used for coordinating different sensory inputs and past experience of a dynamic system and actuating signals. The commercial applications of this project can be the creation of a special-purpose neuro-computer hardware which can be used in spatio-temporal pattern recognitions in such areas as air defense systems, e.g., target tracking, and recognition. Potential robotics-related applications are trajectory planning, inverse dynamics computations, hierarchical control, task-oriented control, and collision avoidance.

Vadiee, Nader↗
DOE OSTI2019

A Machine-Learning Decision-Support Tool for Travel-Demand Modeling

Utility maximization(UM) models are the lifeblood of virtually all travel demand models (TDM) in practice. Be it the traditional travel demand models or more advanced activity-based models, utility maximization models are used extensively to model and predict myriad travel choices such as location choice, mode choice, route choice etc. More recently machine learning (ML) models are being applied in a variety of contexts to predict choice patterns (product suggestions on Amazon, restaurant suggestions on Yelp etc.,). In the TDM arena, there has been interest in incorporating ML models where they can enhance prediction accuracy. Though there have been sporadic efforts at comparing specific utility maximization models to machine learning models, there is a need for a standard comparison tool which can evaluate ML models against UM models for a given choice context. Addressing this need, we present a tool for applying an array of models including logit, nested logit, neural network, Naive Bayes and decision tree classifiers. The tool is specifically tailored to aid in the deciding the best model for a given choice context and can be used to choose an appropriate model family or to construct a model ensemble to improve upon current modeling standards in travel demand modeling. We test our proposed system on household vehicle count and work schedule targets from the 2017 National Household Travel Survey. Results demonstrate that for some variables, logit are not the most effective models, and the proposed system can aid in selecting a better model.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Multi-objective Bayesian optimization of ferroelectric materials with interfacial control for memory and energy storage applications

Optimization of materials’ performance for specific applications often requires balancing multiple aspects of materials’ functionality. Even for the cases where a generative physical model of material behavior is known and reliable, this often requires search over multidimensional function space to identify low-dimensional manifold corresponding to the required Pareto front. In this work, we introduce the multi-objective Bayesian optimization (MOBO) workflow for the ferroelectric/antiferroelectric performance optimization for memory and energy storage applications based on the numerical solution of the Ginzburg–Landau equation with electrochemical or semiconducting boundary conditions. MOBO is a low computational cost optimization tool for expensive multi-objective functions, where we update posterior surrogate Gaussian process models from prior evaluations and then select future evaluations from maximizing an acquisition function. Using the parameters for a prototype bulk antiferroelectric (PbZrO 3 ), we first develop a physics-driven decision tree of target functions from the loop structures. We further develop a physics-driven MOBO architecture to explore multidimensional parameter space and build Pareto-frontiers by maximizing two target functions jointly—energy storage and loss. This approach allows for rapid initial materials and device parameter selection for a given application and can be further expanded toward the active experiment setting. The associated notebooks provide both the tutorial on MOBO and allow us to reproduce the reported analyses and apply them to other systems (https://github.com/arpanbiswas52/MOBO_AFI_Supplements).

36 MATERIALS SCIENCE↗
NASA NTRS2005

Inductive Learning Approaches for Improving Pilot Awareness of Aircraft Faults

Neural network flight controllers are able to accommodate a variety of aircraft control surface faults without detectable degradation of aircraft handling qualities. Under some faults, however, the effective flight envelope is reduced; this can lead to unexpected behavior if a pilot performs an action that exceeds the remaining control authority of the damaged aircraft. The goal of our work is to increase the pilot s situational awareness by informing him of the type of damage and resulting reduction in flight envelope. Our methodology integrates two inductive learning systems with novel visualization techniques. One learning system, the Inductive Monitoring System (IMS), learns to detect when a simulation includes faulty controls, while two others, Inductive Classification System (INCLASS) and multiple binary decision tree system (utilizing C4.5), determine the type of fault. In off-line training using only non-failure data, IMS constructs a characterization of nominal flight control performance based on control signals issued by the neural net flight controller. This characterization can be used to determine the degree of control augmentation required in the pitch, roll, and yaw command channels to counteract control surface failures. This derived information is typically sufficient to distinguish between the various control surface failures and is used to train both INCLASS and C4.5. Using data from failed control surface flight simulations, INCLASS and C4.5 independently discover and amplify features in IMS results that can be used to differentiate each distinct control surface failure situation. In real-time flight simulations, distinguishing features learned during training are used to classify control surface failures. Knowledge about the type of failure can be used by an additional automated system to alter its approach for planning tactical and strategic maneuvers. The knowledge can also be used directly to increase the pilot s situational awareness and inform manual maneuver decisions. Our multi-modal display of this information provides speech output to issue control surface failure warnings to a lesser-used communication channel and provides graphical displays with pilot-selectable !eve!s of details to issues additional information about the failure. We also describe a potential presentation for flight envelope reduction that can be viewed separately or integrated with an existing attitude indicator instrument. Preliminary results suggest that the inductive approach is capable of detecting that a control surface has failed and determining the type of fault. Furthermore, preliminary evaluations suggest that the interface discloses a concise summary of this information to the pilot.

Spikovska, Lilly↗
DOE OSTI2016

Assessing multimetric aspects of sustainability: Application to a bioenergy crop production system in East Tennessee

This paper connects the science of sustainability theory with applied aspects of sustainability deployment. A suite of 35 sustainability indicators spanning six environmental, three economic, and three social categories has been proposed for comparing the sustainability of bioenergy production systems across different feedstock types and locations. A recent demonstration-scale switchgrass-to-ethanol production system located in East Tennessee is used to assess the availability of sustainability indicator data and associated measurements for the feedstock production and logistics portions of the biofuel supply chain. Knowledge pertaining to the available indicators is distributed within a hierarchical decision tree framework to generate an assessment of the overall sustainability of this no-till switchgrass production system relative to two alternative business-as-usual scenarios of unmanaged pasture and tilled corn production. The relative contributions of the social, economic and environmental information are determined for the overall trajectory of this bioenergy system s sustainability under each scenario. Within this East Tennessee context, switchgrass production shows potential for improving environmental and social sustainability trajectories without adverse economic impacts, thereby leading to potential for overall enhancement in sustainability within this local agricultural system. Given the early stages of cellulosic ethanol production, it is currently difficult to determine quantitative values for all 35 sustainability indicators across the entire biofuel supply chain. This case study demonstrates that integration of qualitative sustainability indicator ratings may increase holistic understanding of a bioenergy system in the absence of complete information.

09 BIOMASS FUELS↗
DOE OSTI2023

Explainable Artificial Intelligence Technology for Predictive Maintenance

The domestic nuclear power plant fleet has relied on labor-intensive and time-consuming preventive maintenance programs, thus driving up operation and maintenance costs to achieve high-capacity factors. Artificial intelligence and machine learning can help simplify complex problems, such as diagnosing equipment degradation, to enable more effective decision-making. Benefits will be felt not only within existing analog and digital instrumentation and control, but also work processes, the integration of people with technology, and most importantly, the business case. Together, these hold promise to make nuclear power more efficient and reduce costs associated with operation and maintenance. While the artificial intelligence and machine learning technologies hold significant promise in the nuclear industry, there are challenges or barriers to their adoption. This report outlines the those different machine learning adoption barriers (categorized as historical, technical, economic, regulatory, and user) that the industry must overcome to realize the full benefits of artificial intelligence and machine learning capabilities for long-term economic sustainability. This report also provides solutions for some of these barriers by focusing on improving the explainability of machine learning to encourage trust from the end-user. Trust and explainability are essential to machine learning adoption. This report focuses on research-developed solutions to some of these barriers while analyzing a non-safety-related system, namely the circulating water system. This system frequently experiences waterbox fouling which our models preemptively diagnoses then explains to the operator how those conclusions were reached. This report presents and discusses the inherent trade-off between machine learning performance (in terms of accuracy) and explainability, where highly accurate machine learning methods (such as deep-learning) are the least explainable, and the most explainable methods (such as decision trees) are the least accurate. In addition, explainability of artificial intelligence techniques in terms of transparency and post-hoc metrics are discussed. This report outlines the importance of data novelty and value of new information in evaluating both the explainability and trustworthiness. Novelty detection helps to establish consistency or inconsistency of the new data with respect to the training data. On the other hand, value of information could be a part of the user-centric visualization recommendation system that request additional information to be collected, thereby strengthening the machine learning outcomes. During this project, a copyrighted user-centric visualization that aligns with a human-in-the-loop approach was developed. The user-centric visualization presents different levels of information and can be tailored as per user credentials to gain user confidence. One of the salient features of the user-centric visualization is it presents machine learning methods with explainability metrics. A simplified version of the user-centric visualization was presented to 32 users with varying levels of machine learning expertise. Feedback was solicited to test the hypothesis that the app contained sufficient explainability and that the users would trust the algorithm. Overall, the app was positively received, and the hypothesis was supported. This report discusses the trust-but-verify framework – a potential approach to build user trust artificial intelligence. The framework discusses trust from the human level to artificial intelligence level. The fundamental premise of the trust but verify framework is derived from an observation of nuclear safety culture (i.e., nuclear power plant personnel do not rely on a singular source of data to make a decision). This also ties back to the user-centric visualization that presents different levels of information to achieve both explainability and trustworthiness of artificial intelligence. Even so, the adoption of artificial intelligence and machine learning in the nuclear industry faces additional barriers, namely regulatory and stakeholder readiness. To overcome these challenges, new solutions must gain regulatory approval and cater to stakeholder needs. The Nuclear Regulatory Committee has a 5-year strategic plan which prepares them for reviewing artificial intelligence technologies in licensee submissions. Early and frequent engagement with the regulator is encouraged. Additionally, artificial intelligence solutions should incorporate human-in-the-loop considerations and offer explainability. Stakeholders must prepare by hiring or training staff to adapt to advancing technology in everyday plant tasks.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Machine Learning Guided Synthesis of Flash Graphene

Advances in nanoscience have enabled the synthesis of nanomaterials, such as graphene, from low-value or waste materials through flash Joule heating. Though this capability is promising, the complex and entangled variables that govern nanocrystal formation in the Joule heating process remain poorly understood. In this work, machine learning (ML) models are constructed to explore the factors that drive the transformation of amorphous carbon into graphene nanocrystals during flash Joule heating. An XGBoost regression model of crystallinity achieves an r 2 score of 0.8051 ± 0.054. Feature importance assays and decision trees extracted from these models reveal key considerations in the selection of starting materials and the role of stochastic current fluctuations in flash Joule heating synthesis. Furthermore, partial dependence analyses demonstrate the importance of charge and current density as predictors of crystallinity, implying a progression from reaction-limited to diffusion-limited kinetics as flash Joule heating parameters change. Finally, a practical application of the ML models is shown by using Bayesian meta-learning algorithms to automatically improve bulk crystallinity over many Joule heating reactions. Furthermore, these results illustrate the power of ML as a tool to analyze complex nanomanufacturing processes and enable the synthesis of 2D crystals with desirable properties by flash Joule heating.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Sensor selection and tool wear prediction with data‐driven models for precision machining

Abstract Estimation of tool wear in precision machining is vital in the traditional subtractive machining industry to reduce processing cost, improve manufacturing efficiency and product quality. In this vein, fusion of time and frequency‐domain features of commonly sensed signals can provide an early indication of tool wear and improve its prediction accuracy for prognostics and health management. This paper presents a data‐driven methodology and a complete tool chain for the inference of precision machining tool wear from fused machine measurements, such as cutting force, power, audio and vibration signals, and quantify the usefulness of each measurement. Indicators of tool wear are extracted from time‐domain signal statistics, frequency‐domain analysis, and time‐frequency domain analysis. Correlation coefficients between the extracted features (indicators) and the tool wear are used to select the most informative features. Principal Component Analysis and Partial Least‐Squares are used to reduce the dimensionality of the feature space. Regression models, including linear regression, support vector regression, Decision tree regression, neural network regression and Gaussian process regression, are used to predict the tool wear using data from a Haas milling machine performing spiral boss face milling. The performance of the regression models based on subsets of sensors validates the preliminary estimates about the saliency of the sensors. The experimental results show that the proposed methods can predict the machine tool wear precisely, with readily available sensor measurements. Neural network and Gaussian process regression were able to achieve good estimates of tool wear at different machine operating conditions. The most informative signal in predicting tool wear was shown to be the vibration signal. Time‐frequency domain features were the most informative features among the combination of features of three domains. In addition, using partial least squares components extracted from the original features of signals led to higher prediction accuracy.

Han, Seulki↗
DOE OSTI2020

Machine learning-based prediction of enzyme substrate scope: Application to bacterial nitrilases

Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequenc- and structure-based annotation approaches are often accurate for predicting broad categories of substrate specificity, they generally cannot predict which specific molecules will be accepted as substrates for a given enzyme, particularly within a class of closely related molecules. Combining targeted experimental activity data with structural modeling, ligand docking, and physicochemical properties of proteins and ligands with various machine learning models provides complementary information that can lead to accurate predictions of substrate scope for related enzymes. Here we describe such an approach that can predict the substrate scope of bacterial nitrilases, which catalyze the hydrolysis of nitrile compounds to the corresponding carboxylic acids and ammonia. Each of the four machine learning models (logistic regression, random forest, gradient-boosted decision trees, and support vector machines) performed similarly (average ROC = 0.9, average accuracy = ~82%) for predicting substrate scope for this dataset, although random forest offers some advantages. Finally, this approach is intended to be highly modular with respect to physicochemical property calculations and software used for structural modeling and docking.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Measurement of the production cross-section of a single top quark in association with a W boson at 8 TeV with the ATLAS experiment

The cross-section for the production of a single top quark in association with a W boson in proton-proton collisions at √s = 8 is measured. The dataset corresponds to an integrated luminosity of 20.3 fb -1 , collected by the ATLAS detector in 2012 at the Large Hadron Collider at CERN. Events containing two leptons and one central b-jet are selected. The Wt signal is separated from the backgrounds using boosted decision trees, each of which combines a number of discriminating variables into one classifier. Production of Wt events is observed with a significance of 7.7σ. The cross-section is extracted in a profile likelihood fit to the classifier output distributions. The Wt cross-section, inclusive of decay modes, is measured to be 23.0±1.3(stat.) -3.5 +3.2 (syst.)±1.1(lumi.) pb. The measured cross-section is used to extract a value for the CKM matrix element |V tb | of 1.01 ± 0.10 and a lower limit of 0.80 at the 95% confidence level. Furthermore, the cross-section for the production of a top quark and a W boson is also measured in a fiducial acceptance requiring two leptons with p T > 25 GeV and |η| < 2.5, one jet with p T > 20 GeV and |η| < 2.5, and E T miss >20 GeV, including both Wt and top-quark pair events as signal. The measured value of the fiducial cross-section is 0.85 ± 0.01(stat.) -0.07 +0.06 (syst.)±0.03(lumi.) pb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Measurement of the cross-section for producing a W boson in association with a single top quark in pp collisions at $\sqrt{s}=13 $ TeV with ATLAS

The inclusive cross-section for the associated production of a W boson and top quark is measured using data from proton-proton collisions at s√=13 TeV. The dataset corresponds to an integrated luminosity of 3.2 fb -1 , and was collected in 2015 by the ATLAS detector at the Large Hadron Collider at CERN. Events are selected requiring two opposite sign isolated leptons and at least one jet; they are separated into signal and control regions based on their jet multiplicity and the number of jets that are identified as containing b hadrons. The W t signal is then separated from the $t\bar{t}$ background using boosted decision tree discriminants in two regions. The cross-section is extracted by fitting templates to the data distributions, and is measured to be σ W t =94 ± 10(stat.) -22 +28 (syst.)±2(lumi.) pb. Lastly, the measured value is in good agreement with the SM prediction of σ theory = 71.7±1.8 (scale)± 3.4 (PDF) pb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗