Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “decision model”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

A k-Omega Turbulence Model for Quasi-Three-Dimensional Turbomachinery Flows

A two-equation k-omega turbulence model has been developed and applied to a quasi-three-dimensional viscous analysis code for blade-to-blade flows in turbomachinery. the code includes the effects of rotation, radius change, and variable stream sheet thickness. The flow equations are given and the explicit runge-Kutta solution scheme is described. the k-omega model equations are also given and the upwind implicit approximate-factorization solution scheme is described. Three cases were calculated: transitional flow over a flat plate, a transonic compressor rotor, and transonic turbine vane with heat transfer. Results were compared to theory, experimental data, and to results using the Baldwin-Lomax turbulence model. The two models compared reasonably well with the data and surprisingly well with each other. Although the k-omega model behaves well numerically and simulates effects of transition, freestream turbulence, and wall roughness, it was not decisively better than the Baldwin-Lomax model for the cases considered here.

Chima, Rodrick V.↗
NASA NTRSDate not supplied

TOWARD A METHOD FOR SCALING HUMAN BODY MODELS IN AN IMU-BASED WORKFLOW

BACKGROUND Scaled biomechanical models can more accurately inform crew health decisions when tailored to the wide range of astronaut sizes. One component to improve scaling of existing models to better represent each unique astronaut’s size is the individual length scaling of limbs. Traditionally, these lengths are determined by motion capture or manual measurement. A new method is herein proposed for length scaling which can be done by measuring linear and angular accelerations at a desired point during isolated motion around a point of rotation, then calculating the distance between the desired point and point of rotation. When an Inertial Measurement Unit (IMU) device is placed at the distal point of a limb, the isolated motion is about that limb’s proximal joint. For example, to measure forearm length, an IMU is placed at the wrist, the point of rotation is at the elbow, and the isolated motion is forearm flexion and extension. These calculated lengths are then used to scale models to each unique astronaut’s size, thereby improving the applicability of the model. This method of scaling limb segments can be used for any limb that has an easily defined proximal joint for the limb to rotate around including hands, arms, legs, feet. Utilizing IMUs for data collection also provides the synergistic ability to record data without a dedicated space in a room with many cameras, therefore reducing the data collection footprint, or record data where optical motion capture is not possible, such as inside a spacesuit. METHODS AND RESULTS To test this method, upper body data collection was performed with 5 Xsens DOT IMUs on a single subject. IMUs consist of an accelerometer, a gyroscope, and a magnetometer which collect linear acceleration, angular velocity, and magnetic fluctuations, respectively. Before any ground-based laboratory collection, the magnetic fluctuations are used to correct the heading of the IMU in space relative to the Earth’s magnetic field. The direct measurement of angular velocity is integrated to calculate angular acceleration. Then the linear acceleration ( a ) and angular acceleration (α) are solved using r = at/α to calculate the radius, which in this case is the distance between the IMU and the point of rotation (i.e., segment length). The IMU must be placed at the most distal point of the limb being measured (i.e., ankle if measuring lower leg length) and the test plan must consist of an isolated motion about that limb’s proximal joint (i.e., knee flexion and extension if measuring lower leg length). The distances (radii) calculated at every time interval were filtered (bandpass filter keeping 5th-90th percentile data) to eliminate outliers and spurious data that occur when the isolated motion was stopped or nearly stopped. The remaining distances were averaged, resulting in the calculated limb length. Scaling factors were then computed by dividing the calculated limb length by the unscaled model’s length. These scale factors are plugged into the Scale Tool in OpenSim [1,2] to apply the scaling to the OpenSim Full Body Rajagopal Model [3,4]. Manual measurements of limb lengths were taken before data collection started and used for comparing against the calculated lengths. The Anthropometric Survey of US Army Personnel (ANSUR II) [5] was also used as a third source of reference for limb length measurements. The following measurements were retrieved from the subject before data collection: 34.5 cm from L1 to C7 (thorax), 25.7 cm from C7 Joint Center (JC) to head vertex (neck and head), 36.3 cm from shoulder JC to elbow JC (humerus), 29.5 cm from elbow JC to wrist JC (forearm), and 16.2 cm from clavicle to acromion (clavicle). Of those five, forearm and humerus lengths were calculated using this proposed method to obtain preliminary results. The forearm length after filtering and averaging was calculated to be 37.6 cm. This is a 28% overestimation from the measured forearm length (29.5 cm). The humerus length after filtering and averaging was calculated to be 47.8 cm. This is a 31% difference from the measured subject length (36.3 cm). Sources of error include imperfect isolated motion (method currently expects that motion should be perfectly circular in a 2D plane, include no rotation of the IMU, and be relatively smooth; a more secure IMU attachment method will help), unrefined filter techniques (removed highest and lowest values with 20% high and low pass filters and no smoothing filters), arbitrary removal of stopped or near stopped data (kept data for only a short range before and after the angular velocity peaking), and a more representative method for removing gravitational acceleration is needed (current method is to zero all accelerations against a baseline taken just before the isolated motion which does not account for the gravitational acceleration changed due to IMU rotation during movement). Addressing these error sources will improve the accuracy of the limb length calculation. Next steps include creating a method for whole-body scaling estimation using individual limb scale factors. Continued pursuit of these techniques is expected to enable acquiring anthropometric information using only IMUs in real-time.

E. K. Marecki↗
NASA NTRSDate not supplied

Toward A Method for Scaling Human Body Models in an IMU-Based Workflow

- Scaled biomechanical models can more accurately inform crew health decisions when tailored to the wide range of astronaut sizes. One component to improve scaling of existing models to better represent each unique astronaut’s size is the individual length scaling of limbs. Traditionally, limb lengths are determined by motion capture or manual measurement. - A new method is herein proposed for length scaling which can be done by measuring linear and angular accelerations at a desired point during isolated motion around a point of rotation, then calculating the distance between the desired point and point of rotation. - When an Inertial Measurement Unit (IMU) device is placed at the distal point of a limb, the isolated motion is about that limb’s proximal joint. This method of scaling limb segments can be used for any limb that has an easily defined proximal joint for the limb to rotate around including hands, arms, legs, feet. - Calculated limb lengths are then used to scale models to each unique astronaut’s size, thereby improving the applicability of the model. - This method was investigated as a possible away to obtain scaling information in data collections where IMUs are worn, but optical motion capture may not always be available, such as inside spacesuits or during crew exercise on the International Space Station.

E. K. Marecki↗
DOE OSTI2024

Using Data Science Tools to Reveal and Understand Subtle Relationships of Inhibitor Structure in Frontal Ring-Opening Metathesis Polymerization

The rate of frontal ring-opening metathesis polymerization (FROMP) using the Grubbs generation II catalyst is impacted by both the concentration and choice of monomers and inhibitors, usually organophosphorus derivatives. Herein we report a data-science-driven workflow to evaluate how these factors impact both the rate of FROMP and how long the formulation of the mixture is stable (pot life). Using this workflow, we built a classification model using a single-node decision tree to determine how a simple phosphine structural descriptor (V bur-near ) can bin long versus short pot life. Additionally, we applied a nonlinear kernel ridge regression model to predict how the inhibitor and selection/concentration of comonomers impact the FROMP rate. Furthermore, the analysis provides selection criteria for material network structures that span from highly cross-linked thermosets to non-cross-linked thermoplastics as well as degradable and nondegradable materials.

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

Evaluating Basin-Scale Forest Adaptation Scenarios: Wildfire, Streamflow, Biomass, and Economic Recovery Synergies and Trade-Offs

Active forest management is applied in many parts of the western United States to reduce wildfire severity, mitigate vulnerability to drought and bark beetle mortality, and more recently, to increase snow retention and late-season streamflow. A rapidly warming climate accelerates the need for these restorative treatments, but the treatment priority among forest patches varies considerably. We simulated four treatment scenarios across the 3,450 km 2 Wenatchee River basin in eastern Washington, United States. We used a decision support tool (DST) to assess trade-offs and synergies within and among treatments on wildfire risk and smoke emissions, water yield and snow retention, biomass production, and economic return. Treatment scenarios emphasized prescribed burning ( BurnOnly ), biomass production ( MaxBiomass ), gap-based thinning to optimize water yield ( IdealWater ), and a principle-based restoration scenario ( RA1 ). Fire hazard, smoke emissions, and biomass production metrics were evaluated across scenarios using the Forest Vegetation Simulator, and water yields were modeled using the Distributed Hydrology Soil Vegetation Model. Simulations were summarized to both patch- (10 1 –10 2 ha) and subwatershed- (10 3 –10 4 ha) scales, and treatment effects were evaluated against an untreated baseline landscape. We used logic models to rank effect sizes by scenario across metrics along a continuum between −1 (no or weak effect) to +1 (large effect). All treatments produced benefits across one or more ecosystem services and led to synergistic benefits to water yield and wildfire hazard reduction. Tradeoffs among resource benefits were clear in wilderness where reliance on prescribed burning without mechanical treatment increased costs and eliminated the potential for biomass recovery. The BurnOnly scenario improved fire risk metrics and streamflow, but effect sizes were lower compared to other treatments. IdealWater showed the strongest benefits overall, demonstrating the ability to capture multiple resource benefits through spatially explicit thinning. Our study provides a framework for integrating strategic and tactical models that evaluate tradeoffs and synergies gained through varied management approaches. We demonstrate the utility of decision support modeling to enhance management synergies across large landscapes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Process-oriented stochastic perturbations applied to the parametrization of turbulence and shallow convection for ensemble prediction

Weather forecasting nowadays often requires some estimation of uncertainties associated with the output of meteorological models, in order to better inform decision making, especially in the context of intense weather events. Ensemble prediction systems provide such information through sets of possible scenarios which are designed to represent various uncertainty sources, including model uncertainties. A wide variety of methods have been proposed to estimate model uncertainties, among which perturbation methods targeting uncertain processes are a promising research field. Here, we focus on the representation of small-scale variability by process-oriented perturbation schemes applied to two key physical processes, namely turbulence and shallow convection. The perturbations are applied to a single-column version of the convection-permitting AROME model, in three idealized boundary-layer cases. Large-eddy simulations (LESs) of the same cases serve as a reference for the subgrid variability that has to be represented, and the results are also compared to those given by the Stochastically Perturbed Parametrization Tendencies (SPPT) method, which is a method commonly used by weather forecast centres to represent model uncertainty. The spread produced by our process-oriented perturbations of turbulence and shallow convection does not represent all the small-scale variability implied by the LESs for temperature and humidity. However, it is of a similar order of magnitude for the wind, thanks to perturbations generated by the stochastic turbulence scheme. The dispersion is structurally different from what is obtained with SPPT. It is non-negligible in the lower levels, where SPPT perturbations are usually suppressed because of numerical instabilities, indicating a possible complementarity between the schemes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Effects of input gradient regularization on neural networks time-series forecasting of thermal power systems

This study proposes using neural networks, specifically gated recurrent unit (GRU), long-short-term memory (LSTM), and transformer networks, to improve control strategies in a 450 MW coal-fired power plant. However, neural networks face issues of becoming overly dependent on just a few variables to make predictions, which negatively impacts control decisions that rely on the model to determine the value of all manipulated variables. The paper introduces regularization techniques, including noise injection and input gradient regularization, during the training phase. Here, the work presents novel contributions in adapting neural networks to control industrial systems and applying regularization techniques from computer vision to industrial process control. Results demonstrate the effectiveness of input gradient regularization in reducing model dependence on subsets of variables, emphasizing the balance between fidelity and controllability. Further exploration is recommended, including the development of recurrent transformers, closed-loop control testing, and a sensitivity analysis on computer models to provide further insight.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Social vulnerability and power loss mitigation: A case study of Puerto Rico

The increasing occurrence of extreme weather events urges us to reevaluate the resiliency and vulnerability aspects of our most critical infrastructures — such as power grids — as their failures result in both economic loss and severe human hardship. Seen through the lens of alleviating human suffering, it is crucial to be able to identify critical system components of the infrastructure for targeted hardening given resource constraints. This effort is of particular importance in islanded areas such as Puerto Rico where hurricanes are frequent and resources are limited, and where the spatially diverse effects of power loss on human suffering are all the more severe. Recent studies on evaluating infrastructure networks during extreme weather events have taken a simulation based approach that incorporates a variety of component models, such as weather realizations, topological network models, fragility models, and power flow models to estimate expected loss of service. Here, in this work, we expand such a Component Based Event Simulation (CBES) methodology proposed in the literature and integrate it with a social vulnerability modeling component. This paradigm-advancing approach of synthesizing the cutting edge capability of power network modeling and the social impacts of the power transmission network failure is demonstrated for the island of Puerto Rico. Our work exemplifies the efficacy of this integrated modeling framework in developing a decision metric for targeted transmission line hardening.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Deep Koopman operators for causal discovery

Causal discovery aims to identify cause-effect mechanisms for better scientific understanding, explainable decision-making, and more accurate modeling. Standard statistical frameworks, such as Granger causality, lack the ability to quantify causal relationships in nonlinear dynamics due to the presence of complex feedback mechanisms, timescale mixing, and nonstationarity. Thus, applying these methods to study causal dynamics in real-world systems, such as the Earth, is a major challenge. Addressing this shortcoming, we leverage deep learning and a Koopman operator-theoretic formalism to present a class of causal discovery algorithms. Kausal uses deep Koopman operator methods to approximate nonlinear dynamics in a linearized vector space in which traditional causal inference methods such as Granger causality can be more easily applied. Our idealized experiments demonstrate Kausal’s superior ability in discovering and characterizing causal signals compared to existing deep learning and non-deep learning state-of-the-art approaches. Finally, the successful identification of major El Niño and La Niña events in observations showcases Kausal’s skill to handle real-world applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Overcoming persistent challenges in putting environmental flow policy into practice: a systematic review and bibliometric analysis

The implementation of environmental flows (e-flows) aims to reduce the negative impacts of hydrological alteration on freshwater ecosystems. Despite the growing attention to the importance of e-flows since the 1970s, actual implementation has lagged. Therefore, we explore the limitations in e-flows implementation, their systemic reasons, and solutions. We conducted a systematic review and a bibliometric analysis to identify peer-reviewed articles published on the topic of e-flows implementation research in the last two decades, resulting in 68 research and review papers. Co-occurrence of terms, and geographic and temporal trends were analyzed to identify the gaps in environmental water management and propose recommendations to address limitations on e-flows implementation. We identify the underlying causes and potential solutions to such challenges in environmental water management. The limitations to e-flow implementation identified were categorized into 21 classes. The most recognized limitation was the competing priorities of human uses of water (n = 29). Many secondary limitations, generally co-occurring in co-causation, were identified as limiting factors, especially for implementing more nuanced and sophisticated e-flows. The lack of adequate hydrological data (n = 24) and ecological data (n = 28) were among the most mentioned, and ultimately lead to difficulties in starting or continuing monitoring/adaptive management (n = 28) efforts. The lack of resource/capacity (n = 21), experimentation (n = 19), regulatory enforcement (n = 17), and differing authorities involved (n = 18) were also recurrent problems, driven by the deficiencies in the relative importance given to e-flows when facing other human priorities. In order to provide a clearer path for successful e-flow implementation, system mapping can be used as a starting point and general-purpose resource for understanding the sociohydrological problems, interactions, and inherited complexity of river systems. Secondly, we recommend a system analysis approach to address competing demands, especially with the use of coupled water-energy modeling tools to support decision-making when hydropower generation is involved. Such approaches can better assess the complex interactions among the hydrologic, ecological, socioeconomic, and engineering dimensions of water resource systems and their effective management. Lastly, given the complexities in environmental water allocation, implementation requires both scientific rigor and proven utility. Consequently, and where possible, we recommend a move from simplistic flow allocations to a more holistic approach informed by hydroecological principles. To ease conflicts between competing water demands, water managers can realize more 'pop per drop' by supporting key components of a flow regime that include functional attributes and processes that enhance biogeochemical cycling, structural habitat formation, and ecosystem maintenance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Hypothesis tests on Rayleigh wave radiation pattern shapes: a theoretical assessment of idealized source screening

SUMMARY Shallow seismic sources excite Rayleigh wave ground motion with azimuthally dependent radiation patterns. We place binary hypothesis tests on theoretical models of such radiation patterns to screen cylindrically symmetric sources (like explosions) from non-symmetric sources (like non-vertical dip-slip or non-VDS faults). These models for data include sources with several unknown parameters, contaminated by Gaussian noise and embedded in a layered half-space. The generalized maximum likelihood ratio tests that we derive from these data models produce screening statistics and decision rules that depend on measured, noisy ground motion at discrete sensor locations. We explicitly quantify how the screening power of these statistics increase with the size of any dip-slip and strike-slip components of the source, relative to noise (faulting signal strength) and how they vary with network geometry. As applications of our theory, we apply these tests to (1) find optimal sensor locations that maximize the probability of screening non-circular radiation patterns and (2) invert for the largest non-VDS faulting signal that could be mistakenly attributed to an explosion with damage, at a particular attribution probability. Finally, we quantify how certain errors that are sourced by opening cracks increase screening rate errors. While such theoretical solutions are ideal and require future validation, they remain important in underground explosion monitoring scenarios because they provide fundamental physical limits on the discrimination power of tests that screen explosive from non-VDS faulting sources.

58 GEOSCIENCES↗
DOE OSTI2024

ChatGrid: Power Grid Visualization Empowered by Large Language Model

This paper presents a novel open framework, ChatGrid, for easy, intuitive, and interactive geospatial visualization of large-scale transmission networks. ChatGrid uses state-of-the-art techniques for geospatial visualization of large networks including 2.5D views, animated flows, hierarchical and level-based filtering, and aggregation to provide visual information in an easy, cognitive manner. The highlight of ChatGrid is a natural language query based interface powered by large language model (ChatGPT) that offers an enhanced interactive experience whereby the user asks a question and ChatGrid provides the information both in text and visual. We discuss the architecture, implementation, design decisions, and usage of large language model for ChatGrid.

Jin, Sichen↗
DOE OSTI2022

Learning Global Proliferation Expertise Evolution Using AI-Driven Analytics and Public Information

Detecting and anticipating global proliferation expertise and capability evolution from unstructured, noisy, and incomplete public data streams is a highly desired, but extremely challenging task. Here, in this article, we present our pioneering data-driven approach to support the non-proliferation mission to detect and explain the evolution of proliferation expertise and capability development globally from terabytes of publicly available information (PAI), focusing on our knowledge extraction pipeline and descriptive analytics. We first discuss how we fuse nine open-source data streams, including multilingual data, to convert 4 TB of unstructured data to structured knowledge and encode dynamically evolving proliferation expertise representations—content and context graphs. For this, we rely on natural language processing (NLP) and deep learning (DL) models to perform information extraction, topic modeling, and distributed text representation (aka embedding) learning. We then present interactive, usable, and explainable descriptive analytics to refine domain knowledge and present it in a human-understandable form. Finally, we introduce future work avenues that will leverage our dynamic knowledge representations and descriptive analytics to enable predictive and prescriptive inferences to achieve real-time domain understanding and contextual reasoning about global proliferation expertise and capability evolution.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

Grid Resilience to Extreme Events – Connecting Science to Investments and Policy

A workshop co-hosted by Pacific Northwest National Laboratory and Seattle City Light was held at the Seattle Municipal Tower on November 8–10, 2022. Participants from research organizations, utilities, professional associations, consultants, and government organizations attended. The purpose of the workshop was to develop a vision for addressing climate extremes that include improving forecasting and characterization, infrastructure resilience modeling, and investment planning and decision support. The workshop also aimed to provide a platform for sharing approaches and information and identifying possible collaborations.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Alternating Direction Decomposition with Strong Bounding and Convexification (ADDSBC) for Solving Security Constrained AC Unit Commitment Problems

This project aims to develop efficient and robust computational methods for solving the security-constrained unit commitment and alternating current optimal power flow problem (SC-UC-ACOPF). The SC-UC-ACOPF problem is at the center of the short-term operation of the U.S. Power Grid. It is solved every week, every day, and every 10 minutes to plan for the optimal action of electricity generation and consumption by minimizing the generation cost and maintaining power system reliability against potential disruptions of equipment failures. In mathematical terms, SC-UC-ACOPF is a challenging large-scale mixed-integer nonlinear optimization model. This means that the decisions involve both discrete variables, e.g. the turning on and off of generators and switching of transmission lines and transformers, and continuous decisions, e.g. the amount of energy generated by each generator and the power flows in the power grid. The physics of the power flow is described by nonlinear equations involving real and reactive power and bus voltages. Another key feature is the large number of contingencies, i.e. the system needs to stay reliable in face of failure of any one equipment, such as transmission lines and generators. The U.S. power grids are extremely complicated and large scale with more than 5,000 generators, 50,000 buses, and 100,000 high-voltage transmission lines, making the SC-UC-ACOPF a very large-scale computation challenge. The research developed in this project aims to solve the SC-UC-ACOPF problems in the three timescales, i.e. weekly, daily, and every 10-min. The proposed computational methods are built on a principled algorithmic approach of decomposition and penalization. More specifically, the algorithm develops spatial and temporal decomposition by exploiting the strong temporal coupling and weak spatial coupling of the UC problem and the complementary feature, i.e. weak temporal coupling and strong spatial coupling of the ACOPF problem. The algorithm also leverages recent progresses in strong convex relaxation of ACOPF. A unique feature of the proposed approach is that it generates a valid, global upper bound on the optimal maximum profit. In this way, a global optimality gap is available to measure the quality of the solution. To further speed up computation, the research team has developed a plethora of effective heuristics to strengthen the iterative penalty-based decomposition framework. For instance, a heuristic is developed to construct inner approximations of the time coupling constraints within the time decoupled problems. Contingencies are pre-screened and low-rank matrix computation is exploited to find the almost unique solution to each contingency. A novel heuristic for line switching is proposed and tested with positive impacts on instances where line switching is beneficial. Taking a systematic approach and carefully handling every detail of the problem pays off. The TIM-GO’s performance throughout the trials and the final event was stellar. TIM-GO garnered the second highest total prize money and is ranked in the top three positions across all categories of comparison.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Editorial: Achieving Water-Energy-Food Nexus Sustainability: A Science and Data Need or a Need for Integrated Public Policy?

The benefits of addressing the water, energy, and food sectors in an integrated manner is gaining significant recognition. An integrated approach can provide improved resource use efficiencies, more coherent environmental policies, and an overall strategy for achieving sustainability in the three sectors, as outlined in the United Nations Sustainable Development Goals (SDG) 2 (Food), 6 (Water), and 7 (Energy). Societies are concerned with ensuring food security, avoiding wars over water, and creating opportunity by ensuring access to energy. To be effective, however, this approach needs to be adopted at all levels of societies including government, private and civil society and reinforced by management and planning methods. This special issue identifies different approaches that are either being conceptualized or tested to support the Water-Energy-Food (WEF) Nexus approach. The articles contribute to answering the question, “Is achieving Water-Energy-Food (WEF) Nexus Sustainability a science and data need or an integrated public policy need?” In either case, both natural and social sciences will need to combine to support science issues or integrated policy issues. The papers explore the ways in which science, data, and policy development could help to define integrative principles and policies for the three sectors. This approach could expand beyond the water, energy, and food sectors to include health, environment, trade, commerce, and international assistance thereby providing broad support to the SDGs. Moreover, this issue demonstrates that data combined with new technologies (tools and models) can support better decision-making when adopted by governments and the sectors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR)

This work is devoted to the investigation of dielectric permittivity which is influenced by electronic, ionic, and dipolar polarization mechanisms, contributing to the material’s capacity to store electrical energy. In this study, an extended dataset of 86 polymers was analyzed, and two quantitative structure–property relationship (QSPR) models were developed to predict dielectric permittivity. From an initial set of 1273 descriptors, the most relevant ones were selected using a genetic algorithm, and machine learning models were built using the Gradient Boosting Regressor (GBR). In contrast to Multiple Linear Regression (MLR)- and Partial Least Squares (PLS)-based models, the gradient boosting models excel in handling nonlinear relationships and multicollinearity, iteratively optimizing decision trees to improve accuracy without overfitting. The developed GBR models showed high R2 coefficients of 0.938 and 0.822, for the training and test sets, respectively. An Accumulated Local Effect (ALE) technique was applied to assess the relationship between the selected descriptors—eight for the GB_A model and six for the GB_B model, and their impact on target property. ALE analysis revealed that descriptors such as TDB09m had a strong positive effect on permittivity, while MLOGP2 showed a negative effect. These results highlight the effectiveness of the GBR approach in predicting the dielectric properties of polymers, offering improved accuracy and interpretability.

Ascencio-Medina, Estefania↗