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Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network
Carbon dioxide (CO 2 ) emissions from fossil fuel combustion are a significant source of greenhouse gas, contributing in a major way to global warming and climate change. Carbon dioxide capture and sequestration is gaining much attention as a potential method for controlling these greenhouse gas emissions. Among the environmentally friendly solvents, deep eutectic solvents (DESs) have demonstrated the potential capability for carbon capture. To establish a theoretical framework for DES activity, thermodynamics modeling and solubility predictions are significant factors to anticipate and understand the system behavior. Here, in this study, we combine the COSMO-RS model with machine learning techniques to predict the solubility of CO 2 in various deep eutectic solvents. A comprehensive data set was established comprising 1973 CO 2 solubility data points in 132 different DESs at a variety of temperatures, pressures, and DES molar ratios. This data set was then utilized for the further verification and development of the COSMO-RS model. The CO 2 solubility (ln(x CO 2 )) in DESs calculated with the COSMO-RS model differs significantly from the experiment with an average absolute relative deviation (AARD) of 23.4%. A multilinear regression model was developed using the COSMO-RS predicted solubility and a temperature-pressure dependent parameter, which improved the AARD to 12%. Finally, a machine learning model using COSMO-RS-derived features was developed based on an artificial neural network algorithm. The results are in excellent agreement with the experimental CO 2 solubilities, with an AARD of only 2.72%. The ML model will be a potentially useful tool for the design and selection of DESs for CO 2 capture and utilization.
Efficient surrogate modeling methods for large-scale Earth system models based on machine-learning techniques
Abstract. Improving predictive understanding of Earth system variability and change requires data–model integration. Efficient data–model integration for complex models requires surrogate modeling to reduce model evaluation time. However, building a surrogate of a large-scale Earth system model (ESM) with many output variables is computationally intensive because it involves a large number of expensive ESM simulations. In this effort, we propose an efficient surrogate method capable of using a few ESM runs to build an accurate and fast-to-evaluate surrogate system of model outputs over large spatial and temporal domains. We first use singular value decomposition to reduce the output dimensions and then use Bayesian optimization techniques to generate an accurate neural network surrogate model based on limited ESM simulation samples. Our machine-learning-based surrogate methods can build and evaluate a large surrogate system of many variables quickly. Thus, whenever the quantities of interest change, such as a different objective function, a new site, and a longer simulation time, we can simply extract the information of interest from the surrogate system without rebuilding new surrogates, which significantly reduces computational efforts. We apply the proposed method to a regional ecosystem model to approximate the relationship between eight model parameters and 42 660 carbon flux outputs. Results indicate that using only 20 model simulations, we can build an accurate surrogate system of the 42 660 variables, wherein the consistency between the surrogate prediction and actual model simulation is 0.93 and the mean squared error is 0.02. This highly accurate and fast-to-evaluate surrogate system will greatly enhance the computational efficiency of data–model integration to improve predictions and advance our understanding of the Earth system.
Towards Automated Design of Corrosion Resistant Alloy Coatings with an Autonomous Scanning Droplet Cell
We present an autonomous scanning droplet cell platform designed for on-demand alloy electrodeposition and real-time electrochemical characterization. Automation and machine learning are currently driving rapid innovation in high-throughput and autonomous materials design and discovery. We present two alloy design vignettes: one focusing on a multi-objective corrosion resistant alloy optimization and a study highlighting the complexity of the multimodal characterization needed to provide insight into the underlying structural and chemical factors that drive observed material behavior. This motivates a close coupling between autonomous research platforms and scientific machine learning methodology that blends mechanistic physical models and black box machine learning models. Lastly, we reflect on our early efforts in on-demand alloy deposition, highlighting some of the challenges. This emerging research area presents new opportunities to accelerate materials synthesis, evaluation, and hence discovery and design.
An improved dataset for predicting mammal infecting viruses from genetic sequence information
There have been several attempts to develop machine learning (ML) models to identify human infecting viruses from their genomic sequences, with varying degrees of success. Direct comparison between models is problematic, because these models are typically trained and evaluated on different datasets with alternative data splitting schemes, features, and model performance metrics. In this paper we present a standardized dataset of mammal infecting and non-infecting viral pathogens, refined from the previous work of Mollentze et al. to include the latest literature evidence, roughly doubling the number of curated host-virus records available to the community, and new host target labels, primate and mammal. The new host labels were included for several reasons, including previous reports that classification performance is better at broader taxonomic ranks and the idea that there may be more data for primate infection that might serve as a suitable proxy for zoonotic potential and avoidance of false positives for human infection due to absence of evidence. On this dataset, we report the performance of eight machine learning models for predicting mammal-infecting viruses from their genomic sequences. We find that randomly assigning cases in our improved dataset to training/testing sets, when compared to the original assignments into training/testing in Mollentze et al., increases the overall average ROC AUC of prediction of human infection from 0.663 ± 0.070 to 0.784 ± 0.013, consistent with the reduction in phylogenetic distance between train and test sets (relative entropy change from 3.00 to 0.08). The broadest host category of mammal infection can be predicted most reliably at 0.850 ± 0.020. We share our improved dataset and code to enable standardized comparisons of machine learning methods to predict human host infections. Overall, we have presented preliminary evidence that classification of virus host infection is more tractable at higher taxonomic ranks, that unsurprisingly reducing the phylogenetic distance between training and test sets can improve predictive performance, that peptide kmer features appear to be harmful to out of sample model performance, and we are left with the question of whether models for virus host prediction can reasonably be expected to perform well in out of sample scenarios given the likelihood that viruses do not share a common ancestor. Consistent with this concern, when the data is resampled such that there is no overlap between viral families in training and test sets (relative entropy > 24), models perform no better than random chance at prediction of human infection regardless of whether kmers are included (ROC AUC 0.50 ± 0.08) or not (ROC AUC 0.50 ± 0.04).
Modeling Subsurface Performance of a Geothermal Reservoir Using Machine Learning
Geothermal power plants typically show decreasing heat and power production rates over time. Mitigation strategies include optimizing the management of existing wells—increasing or decreasing the fluid flow rates across the wells—and drilling new wells at appropriate locations. The latter is expensive, time-consuming, and subject to many engineering constraints, but the former is a viable mechanism for periodic adjustment of the available fluid allocations. In this study, we describe a new approach combining reservoir modeling and machine learning to produce models that enable such a strategy. Our computational approach allows us, first, to translate sets of potential flow rates for the active wells into reservoir-wide estimates of produced energy, and second, to find optimal flow allocations among the studied sets. In our computational experiments, we utilize collections of simulations for a specific reservoir (which capture subsurface characterization and realize history matching) along with machine learning models that predict temperature and pressure timeseries for production wells. We evaluate this approach using an “open-source” reservoir we have constructed that captures many of the characteristics of Brady Hot Springs, a commercially operational geothermal field in Nevada, USA. Selected results from a reservoir model of Brady Hot Springs itself are presented to show successful application to an existing system. In both cases, energy predictions prove to be highly accurate: all observed prediction errors do not exceed 3.68% for temperatures and 4.75% for pressures. In a cumulative energy estimation, we observe prediction errors that are less than 4.04%. A typical reservoir simulation for Brady Hot Springs completes in approximately 4 h, whereas our machine learning models yield accurate 20-year predictions for temperatures, pressures, and produced energy in 0.9 s. This paper aims to demonstrate how the models and techniques from our study can be applied to achieve rapid exploration of controlled parameters and optimization of other geothermal reservoirs.
Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets
Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these transition levels can be measured and calculated accurately, such efforts are time-consuming and more rapid prediction methods would be beneficial. Here, we significantly reduce the time typically required to predict impurity transition levels using multi-fidelity datasets and a machine learning approach employing features based on elemental properties and impurity positions. We use transition levels obtained from low-fidelity (i.e., local-density approximation or generalized gradient approximation) density functional theory (DFT) calculations, corrected using a recently proposed modified band alignment scheme, which well-approximates transition levels from high-fidelity DFT (i.e., hybrid HSE06). Further, the model fit to the large multi-fidelity database shows improved accuracy compared to the models trained on the more limited high-fidelity values. Crucially, in our approach, when using the multi-fidelity data, high-fidelity values are not required for model training, significantly reducing the computational cost required for training the model. Our machine learning model of transition levels has a root mean squared (mean absolute) error of 0.36 (0.27) eV vs high-fidelity hybrid functional values when averaged over 14 semiconductor systems from the II–VI and III–V families. As a guide for use on other systems, we assessed the model on simulated data to show the expected accuracy level as a function of bandgap for new materials of interest. Finally, we use the model to predict a complete space of impurity charge-state transition levels in all zinc blende III–V and II–VI systems.
Generalizable coordination of large multiscale workflows: challenges and learnings at scale
The advancement of machine learning techniques and the heterogeneous architectures of most current supercomputers are propelling the demand for large multiscale simulations that can automatically and autonomously couple diverse components and map them to relevant resources to solve complex problems at multiple scales. Nevertheless, despite the recent progress in workflow technologies, current capabilities are limited to coupling two scales. In the first-ever demonstration of using three scales of resolution, we present a scalable and generalizable framework that couples pairs of models using machine learning and in situ feedback. We expand upon the massively parallel Multiscale Machine-Learned Modeling Infrastructure (MuMMI), a recent, award-winning workflow, and generalize the framework beyond its original design. We discuss the challenges and learnings in executing a massive multiscale simulation campaign that utilized over 600,000 node hours on Summit and achieved more than 98% GPU occupancy for more than 83% of the time. We present innovations to enable several orders of magnitude scaling, including simultaneously coordinating 24,000 jobs, and managing several TBs of new data per day and over a billion files in total. Finally, we describe the generalizability of our framework and, with an upcoming open-source release, discuss how the presented framework may be used for new applications.
Coevolution of Machine Learning and Process-Based Modelling to Revolutionize Earth and Environmental Sciences: A Perspective
Machine learning (ML) applications in Earth and environmental sciences (EES) have gained incredible momentum in recent years. However, these ML applications have largely evolved in ‘isolation’ from the mechanistic, process-based modelling (PBM) paradigms, which have historically been the cornerstone of scientific discovery and policy support. In this perspective, we assert that the cultural barriers between the ML and PBM communities limit the potential of ML, and even its ‘hybridization’ with PBM, for EES applications. Fundamental, but often ignored, differences between ML and PBM are discussed as well as their strengths and weaknesses in light of three overarching modelling objectives in EES, (1) nowcasting and prediction, (2) scenario analysis, and (3) diagnostic learning. The paper ponders over a ‘coevolutionary’ approach to model building, shifting away from a borrowing to a co-creation culture, to develop a generation of models that leverage the unique strengths of ML such as scalability to big data and high-dimensional mapping, while remaining faithful to process-based knowledge base and principles of model explainability and interpretability, and therefore, falsifiability.
Prediction of Silicon Content in a Blast Furnace via Machine Learning: A Comprehensive Processing and Modeling Pipeline
Silicon content plays an important role in determining the operational efficiency of blast furnaces (BFs) and their downstream processes in integrated steelmaking; however, existing sampling methods and first-principles models are somewhat limited in their capability and flexibility. Current data-based prediction models primarily rely on a limited set of manually selected furnace parameters. Additionally, different BFs present a diverse set of operating parameters and state variables that are known to directly influence the hot metal’s silicon content, such as fuel injection, blast temperature, and raw material charge composition, among other process variables that have their own impacts. The expansiveness of the parameter set adds complexity to parameter selection and processing. This highlights the need for a comprehensive methodology to integrate and select from all relevant parameters for accurate silicon content prediction. Providing accurate silicon content predictions would enable operators to adjust furnace conditions dynamically, improving safety and reducing economic risk. To address these issues, a two-stage approach is proposed. First, a generalized data processing scheme is proposed to accommodate diverse furnace parameters. Second, a robust modeling pipeline is used to establish a machine learning (ML) model capable of predicting hot metal silicon content with reasonable accuracy. The method employed herein predicted the average Si content of the upcoming furnace cast with an accuracy of 91% among 200 target predictions for a specific furnace provisioned by the XGBoost model. This prediction is achieved using only the past shift’s operating conditions, which should be available in real time. This performance provides a strong baseline for the modeling approach with potential for further improvement through provision of real-time features.
Identifying Waste Burning Plumes Using High-Resolution Satellite Imagery and Machine Learning: A Case Study in the Maldives
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A Review of Current Machine Learning Methods Used for Cancer Recurrence Modeling and Prediction
Cancer has been characterized as a heterogeneous disease consisting of many different subtypes. The early diagnosis and prognosis of a cancer type has become a necessity in cancer research. A major challenge in cancer management is the classification of patients into appropriate risk groups for better treatment and follow-up. Such risk assessment is critically important in order to optimize the patient’s health and the use of medical resources, as well as to avoid cancer recurrence. This paper focuses on the application of machine learning methods for predicting the likelihood of a recurrence of cancer. It is not meant to be an extensive review of the literature on the subject of machine learning techniques for cancer recurrence modeling. Other recent papers have performed such a review, and I will rely heavily on the results and outcomes from these papers. The electronic databases that were used for this review include PubMed, Google, and Google Scholar. Query terms used include “cancer recurrence modeling”, “cancer recurrence and machine learning”, “cancer recurrence modeling and machine learning”, and “machine learning for cancer recurrence and prediction”. The most recent and most applicable papers to the topic of this review have been included in the references. It also includes a list of modeling and classification methods to predict cancer recurrence.
Accelerating the discovery of battery electrode materials through data mining and deep learning models
The availability of crystalline materials databases allows for building accurate machine learning (ML) models that can accelerate the exploration of materials chemical space for energy storage applications. In this work, we screen all inorganic materials included in the Materials Project and AFLOW databases as potential metal-ion battery electrodes. We develop an efficient protocol to mine and screen raw data in current databases and provide a new database of electrode materials by considering pairs of charged and discharged electrodes. This effort leads to a new database with over 190,000 instances, in contrast to the original battery database which contains about 5000. The expanded battery data set is then used to build regression-based deep neural network models for predicting average voltages and percentage volume changes upon charging and discharging, which present improvements of at least 28% for target properties with respect to previous models, and are now able to predict anode electrodes (low voltage region) as well as electrodes that will not work in electrochemical cells (negative voltages), overcoming the challenges identified in previous ML models for battery electrodes. Additionally, a further screening of the expanded database itself allowed us to identify 35 novel electrode candidates with excellent battery performance metrics.
Task-oriented machine learning surrogates for tipping points of agent-based models
We present a machine learning framework bridging manifold learning, neural networks, Gaussian processes, and Equation-Free multiscale approach, for the construction of different types of effective reduced order models from detailed agent-based simulators and the systematic multiscale numerical analysis of their emergent dynamics. The specific tasks of interest here include the detection of tipping points, and the uncertainty quantification of rare events near them. Our illustrative examples are an event-driven, stochastic financial market model describing the mimetic behavior of traders, and a compartmental stochastic epidemic model on an Erdös-Rényi network. We contrast the pros and cons of the different types of surrogate models and the effort involved in learning them. Importantly, the proposed framework reveals that, around the tipping points, the emergent dynamics of both benchmark examples can be effectively described by a one-dimensional stochastic differential equation, thus revealing the intrinsic dimensionality of the normal form of the specific type of the tipping point. This allows a significant reduction in the computational cost of the tasks of interest.
Development of Physics-Based Transition Models for Unstructured-Mesh CFD Codes Using Deep Learning Models
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Interatomic Potential Model Development: Finite-Temperature Dynamics Machine Learning
Developing an accurate interatomic potential model is a prerequisite for achieving reliable results from classical molecular dynamics (CMD) simulations; however, most of the potentials are biased as specific simulation purposes or conditions are considered in the parameterization. Here, for developing an unbiased potential, a finite-temperature dynamics machine learning (FTD-ML) approach is proposed, and its processes and feasibility are demonstrated using the Buckingham potential model and aluminum (Al) as an example. Compared with conventional machine learning approaches, FTD-ML exhibits three distinguished features: 1) FTD-ML intrinsically incorporates more extensive configurational and conditional space for enhancing the transferability of developed potentials; 2) FTD-ML employs various properties calculated directly from CMD, for ML model training and prediction validation against experimental data instead of first-principles data; 3) FTD-ML is much more computationally cost effective than first-principles simulations, especially when the system size increases over 10 3 atoms as employed in this research for ensuring reliable training data. The Al Buckingham potential developed by the FTD-ML approach exhibits good performance for general simulation purposes. Thus, the FTD-ML approach is expected to contribute to a fast development of interatomic potential model suitable for various simulation purposes and conditions, without limitation of model type, while maintaining experimental-level accuracy.
Integrated Risk-Informed Condition Based Maintenance Capability and Automated Platform: Technical Report 3
This project is a collaborative research effort between PKMJ Technical Services LLC, Idaho National Laboratory, and Public Service Enterprise Group (PSEG) Nuclear, LLC. The collaboration, led by PKMJ Technical Services LLC, is part of the industry Funding Opportunity Announcement (FOA) award under Advanced Nuclear Technology Development FOA #DE-FOA-0001817. The pilot demonstration focuses on the Circulating Water System (CWS), an important non-safety-related system that impacts the power generation capability of the plant site. Achieving riskinformed condition-based Predictive Maintenance (PdM) on the CWS will result in significant economic benefits, and the developed methodologies can also be applied to other plant systems. This approach supports an industry goal of ensuring that nuclear power generation remains a viable, economically competitive option in the energy market. Operation and Maintenance (O&M) costs include labor-intensive Preventive Maintenance (PM) programs that involve manually performed inspection, calibration, testing, and maintenance of plant assets at periodic frequencies as well as time-based replacement of assets, irrespective of condition. This project offers an alternative by focusing on riskinformed condition-based maintenance to reduce O&M costs while still maintaining plant health and safety. This report summarizes the progress made toward achieving a risk-informed condition-based maintenance approach. The research and development (R&D) activities presented in this report are associated with development of a nuclear digital platform application, integration of fault signature models, and automated work management processes. The fault signatures and Machine Learning (ML) models are key components in predictive analytics and are heavily leveraged to improve the insights received by existing plant process data sources. Availability of the analysis results within a centralized digital platform enhances efficiency by enabling automation of activities otherwise performed manually. Personnel are presented with enhanced information that can be used to evaluate plant status and risks. Utilizing the enhancements to data analytics supports automated responses, (i.e. issuance of work orders) to address developing equipment faults and thus preventing forced, unplanned shutdowns of components or systems. The R&D activities described within this report lay the foundation for developing and demonstrating a digital automated platform to centralize the implementation of condition monitoring and response to equipment faults. The digital automated platform is cloud-based and designed to enable improved efficiency of plant processes. The digital platform includes content related to maintenance optimization, fault signature analysis, and plant records, which can all be used to support efficiencies when located within a centralized digital platform. These efficiencies could be further enhanced when deployed through industry-wide deployment of the technology to improve insights and processes based upon economies of scale.
Machine Learning based Aircraft Performance Model Estimation for Trajectory Prediction
The accurate prediction of aircraft trajectory by ground-based decision support tools is a critical component of air traffic management in the US National Airspace System (NAS). Accurate predictions of where the aircraft will be in the future or when they will arrive at specific locations (e.g., fixes) is a key enabler for sequencing and efficient arrival management of flights. Traditional physics based aircraft trajectory prediction relies on a simplified point-mass total energy model whose parameters are referred to as Aircraft Performance Model (APM) parameters. Even though the performance coefficients and weight of an aircraft are a vital part of the aircraft performance model’s predictions and accuracy, these coefficients are proprietary in nature and therefore, unavailable to decision-support tools. Current approaches freeze some coefficients to default base of aircraft data (BADA) values and optimize others. However, the APM parameters are highly coupled by the flight dynamics and prioritizing one parameter over others leads to bias and skewed predictions. To alleviate this problem, we provide a combined optimization framework to predict all the critical (thrust, drag and weight) APM parameters. This paper is focused on training Machine Learning (ML) models that map historical flights to optimized APM parameters that provide the best fit (in terms of prediction error). Our dataset obtained from NASA’s Sherlock data warehouse is comprised of thousands of historical flights and includes weather and track data collected from 2019. Using different subsets of relevant features (e.g., aircraft type), we trained several ML models to estimate the aircraft’s take off weight, drag polar coefficients (both parasitic and lift induced), and thrust settings (multiplier applied to the maximum engine thrust). The chosen flights are from three of the most common aircraft types (B738, B737, and A320) arriving at four airports (LAX, DEN, MSP, and DFW). Our ML approach is comprised of two different solutions: 1- using a subset of features that are known prior to the flight departure and do not change during flight (such as engine type, current temperature at departure & destination airports, aircraft type) and 2 - using a subset of temporal features of the flight trajectory (such as cruise altitude, Mach, airspeed, and rate of climb) in addition to the pre-departure features from the first solution. The labels or target variables are the APM parameters that were obtained by an optimized ordinary differential equations (ODE) fitting process (applied to individual flights). The ODE-fitting is very time intensive and is therefore performed offline. Thus, training an ML model to learn the relationship between the flight features and ODE-generated labels enables faster estimation of the APM parameters and is therefore amenable to real-time prediction. Various ML models including linear regression, random forest, XGBoost, and neural network were trained, and the results are compared. After model validation and hyperparameter-tuning, we observed that the Random Forest model outperformed the other three models by the overall mean square error (MSE) of 2% for the first solution and 1.5% for the second solution. Finally, the ML-derived parameters are compared against default BADA APM parameters using NASA’s Autonomy Development toolkit (ADK) simulation software. The simulation results for one of each aircraft type is shown and discussed.