Provenance Data in the Machine Learning Lifecycle in Computational Science and Engineering

NOTE: The first page of text has been automatically extracted and included below in lieu of an abstract Attracting and Retaining Women in Computer Science and Engineering: Evaluating the Results Abstract Computer science and engineering communities have been exploring a variety of activities and techniques to attract and retain more students, especially women and minorities, to computer science and computer engineering degree programs1. This paper briefly describes the efforts and results of a plan for actively recruiting young women into undergraduate computer engineering and computer science programs hosted by the University of North Texas (UNT). It also describes a series of activities aimed at improving the retention rate of students already in our programs, particularly during the freshman year. Such recruitment and retention efforts are critical to the country’s efforts to increase the number of engineering professionals, and are a priority for the Computer Science and Engineering (CSE) Department at UNT. We initially designed a three-part plan to achieve our recruitment and retention goals: • Sponsorship of portable and mobile summer computer engineering robotics camps for middle and high-school women students, coordinating with the regional Girl Scouts councils and other organizations to help with the recruitment; • Creation of an Ambassador program using young women currently enrolled in the upper division of current computer science and computer engineering programs as a form of outreach to area high schools and junior colleges; and • Expansion of our successful undergraduate mentoring program by using the Ambassador cohort mentioned above as mentors for incoming freshman and first-year transfer women entering our programs. This paper will focus primarily on the summer camp program and present an analysis of the results we have seen to date after 2 years of camp activities. Results from student surveys and parent surveys will be presented. The paper concludes with recommended changes and improvements in the program, as well as a discussion of adaptations that would create programs suitable for implementation at other institutions as well as programs aimed at a different target population. The three phases previously enumerated each build upon currently accepted educational practices. The robotics summer camp in particular used problem-based learning approaches, similar to those described in The Power of Problem-Based Learning2. This study clearly demonstrates the significant benefits of teaching students how to think by using a problem-based approach. We also developed a mobile laboratory so that the summer camp can be held at several locations, thus broadening and expanding the reach of the camps to traditionally underserved populations and geographical regions. Similarly, both the ambassador and mentoring programs derive from research showing how the recruitment and retention of women in engineering- related fields can be increased by providing opportunities to develop student-to-student relationships3, 4.

Predictive process monitoring (PPM) has been discussed as a use case of process mining for several years. PPM enables foreseeing the future of an ongoing business process by predicting, for example, relevant information on the way in which running processes terminate or on related process performance indicators. A large share of PPM approaches adopt Machine Learning (ML), taking advantage of the accuracy and precision of ML models. Consequently, PPM inherits the challenges of traditional ML approaches. One of these challenges concerns the need to gain user trust in the generated predictions. This issue is addressed by explainable artificial intelligence (XAI). However, in addition to ML characteristics, the choices made and the techniques applied in the context of PPM influence the resulting explanations. This necessitates the availability of a study on the effects of different choices made in the context of a PPM task on the explainability of the generated predictions. In order to address this gap, we systemically investigate the effects of different PPM settings on the data fed into an ML model and subsequently into the employed XAI method. We study how differences between the resulting explanations indicate several issues in the underlying data. Example of these issues include collinearity and high dimensionality of the input data. We construct a framework for performing a series of experiments to examine different choices of PPM dimensions (i.e., event logs, preprocessing configurations, and ML models), integrating XAI as a fundamental component. In addition to agreements, the experiments highlight several inconsistencies between data characteristics and important predictors used by the ML model on one hand, and explanations of predictions of the investigated ML model on the other.

Machine learning (ML) models provide more choices to patients with diabetes mellitus (DM) to more properly manage blood glucose (BG) levels. However, because of numerous types of ML algorithms, choosing an appropriate model is vitally important. In a systematic review and network meta-analysis, this study aimed to comprehensively assess the performance of ML models in predicting BG levels. In addition, we assessed ML models used to detect and predict adverse BG (hypoglycemia) events by calculating pooled estimates of sensitivity and specificity. PubMed, Embase, Web of Science, and Institute of Electrical and Electronics Engineers Explore databases were systematically searched for studies on predicting BG levels and predicting or detecting adverse BG events using ML models, from inception to November 2022. Studies that assessed the performance of different ML models in predicting or detecting BG levels or adverse BG events of patients with DM were included. Studies with no derivation or performance metrics of ML models were excluded. The Quality Assessment of Diagnostic Accuracy Studies tool was applied to assess the quality of included studies. Primary outcomes were the relative ranking of ML models for predicting BG levels in different prediction horizons (PHs) and pooled estimates of the sensitivity and specificity of ML models in detecting or predicting adverse BG events. In total, 46 eligible studies were included for meta-analysis. Regarding ML models for predicting BG levels, the means of the absolute root mean square error (RMSE) in a PH of 15, 30, 45, and 60 minutes were 18.88 (SD 19.71), 21.40 (SD 12.56), 21.27 (SD 5.17), and 30.01 (SD 7.23) mg/dL, respectively. The neural network model (NNM) showed the highest relative performance in different PHs. Furthermore, the pooled estimates of the positive likelihood ratio and the negative likelihood ratio of ML models were 8.3 (95% CI 5.7-12.0) and 0.31 (95% CI 0.22-0.44), respectively, for predicting hypoglycemia and 2.4 (95% CI 1.6-3.7) and 0.37 (95% CI 0.29-0.46), respectively, for detecting hypoglycemia. Statistically significant high heterogeneity was detected in all subgroups, with different sources of heterogeneity. For predicting precise BG levels, the RMSE increases with a rise in the PH, and the NNM shows the highest relative performance among all the ML models. Meanwhile, current ML models have sufficient ability to predict adverse BG events, while their ability to detect adverse BG events needs to be enhanced. PROSPERO CRD42022375250; https://www.crd.york.ac.uk/prospero/display_record.php?RecordID=375250.

Optimisation and interpretation of machine and deep learning models for improved water quality management in Lake Loktak

This paper proposes to explain the black-box feature of data-driven machine learning (ML) models used for controlling power electronic converters for the first time. As the name suggests, their “black box” feature prevents a clear understanding of the physical insights behind these ML models. It remains a fundamental aspect, if one plans to take action based on a prediction, or deploy a new ML model. Moreover, leaked and corrupted data during the training process can easily augment unexplainable actions from them. To address these issues, we first interpret the actions of the black box models by calculating a conditional entropy for each input with respect to an output. Using this metric, the averaged relationships between each input-output can be mapped and representative conclusions are firstly drawn on identifying erroneous data. Finally, these abnormal data are then removed from the training database to improve the interpretability & classification abilities of the ML model. We illustrate our findings on the performance of a regression based learning tool used for controlling a grid-connected voltage source inverter (VSI).

Systematic literature review of machine learning based software development effort estimation models

ObjectivesTo develop an ensemble learning model fusing conventional radiomics (CR) and machine learning (ML) features to assess periorbital fat status across the entire age spectrum.MethodsRetrospective analysis was conducted on preoperative cranial and facial MRI data of meningioma patients. Patients were categorized into youth, middle-aged, and senior groups and allocated to training and test sets through stratified random sampling. CR and ML features of fat in three periorbital regions were extracted to develop an ensemble learning model, with its clinical application value subsequently evaluated.Results237 patients were enrolled: 165 in the training set and 72 in the test set. The training set comprised 19 youth cases (28.5 ± 5.0, 7 male), 41 middle-aged cases (42.9 ± 4.7, 9 male), and 105 senior cases (60.0 ± 6.5, 26 male). The test set included 8 youth cases (28.6 ± 5.6, 4 male), 18 middle-aged cases (43.9 ± 4.1, 6 male), and 46 senior cases (58.8 ± 6.7, 10 male). The ensemble learning model outperformed the CR model, the ML model, and the CR-ML fusion model on the test set, achieving an AUC-macro of 0.833 (95% CI: 0.737–0.902), an F1-score of 0.614, an accuracy (Acc) of 0.597, and a positive predictive value (PPV) of 0.690. Ensemble learning models demonstrated optimal comprehensive capabilities in multi-classification tasks, enhancing generalization and robustness.ConclusionOur ensemble learning model achieved non-invasive and reliable assessment of periorbital fat status across the entire age spectrum, enriching the evaluation methodology for rejuvenation surgery.

This study focuses on using various machine learning (ML) models to evaluate the shear behaviors of ultra-high-performance concrete (UHPC) beams reinforced with glass fiber-reinforced polymer (GFRP) bars. The main objective of the study is to predict the shear strength of UHPC beams reinforced with GFRP bars using ML models. We use four different ML models: support vector machine (SVM), artificial neural network (ANN), random forest (R.F.), and extreme gradient boosting (XGBoost). The experimental database used in the study is acquired from various literature sources and comprises 54 test observations with 11 input features. These input features are likely parameters related to the composition, geometry, and properties of the UHPC beams and GFRP bars. To ensure the ML models' generalizability and scalability, random search methods are utilized to tune the hyperparameters of the algorithms. This tuning process helps improve the performance of the models when predicting the shear strength. The study uses the ACI318M-14 and Eurocode 2 standard building codes to predict the shear capacity behavior of GFRP bars-reinforced UHPC I-shaped beams. The ML models' predictions are compared to the results obtained from these building code standards. According to the findings, the XGBoost model demonstrates the highest predictive test performance among the investigated ML models. The study employs the SHAP (SHapley Additive exPlanations) analysis to assess the significance of each input parameter in the ML models' predictive capabilities. A Taylor diagram is used to statistically compare the accuracy of the ML models. This study concludes that ML models, particularly XGBoost, can effectively predict the shear capacity behavior of GFRP bars-reinforced UHPC I-shaped beams.

Accurate estimation of reference evapotranspiration (ETo) plays a vital role in irrigation and water resource planning. The Penman–Monteith method recommended by the Food and Agriculture Organization (FAO PM56) is widely used and considered a standard to calculate ETo. However, FAO PM56 cannot be used with limited meteorological variables, so it is compulsory to choose an alternative model for ETo estimation, which requires fewer variables. This study built ten machine learning (ML) models based on multi-function, neural network, and tree-based structure against the FAO PM56 method. For this purpose, time series temperature data on a monthly scale are only used to train ML models. The developed ML models were applied to estimate ETo at different test stations and the obtained results were compared with the FAO PM56 method to verify and validate their performance in ETo estimation for the selected stations. In addition, multiple statistical indicators, including root-mean-square error (RMSE), coefficient of determination (R2), mean absolute error (MAE), Nash–Sutcliffe efficiency (NSE), and correlation coefficient (r) were calculated to compare the performance of each ML model on ETo estimation. Among the applied ML models, the ETo tree boost (TB) ML model outperformed the other ML models in estimating ETo in diverse climatic conditions based on statistical indicators (R2, NSE, r, RMSE, and MAE). Moreover, the observed R2, NSE, and r were the highest for the TB ML model, while RMSE and MAE were found to be the lowest at the study sites compared to other applied ML models. Lastly, ETo point data yielded from the TB ML model was used in an interpolation process to create monthly and annual ETo maps. Based on the ETo maps, this study suggests mainly a focus on areas with high ETo values and proper irrigation scheduling of crops to ensure water sustainability.

Aim: The majority of machine learning (ML) models in healthcare are built on retrospective data, much of which is collected without explicit patient consent for use in artificial intelligence (AI) and ML applications. The primary aim of this study was to evaluate whether clinicians and scientific researchers themselves consent to provide their own data for the training of ML models. Materials and Methods: This survey was conducted through an anonymous online survey, utilizing platforms such as Telegram, LinkedIn, and Viber. The target audience comprised specific international groups, primarily Russian, German, and English-speaking, of clinicians and scientific researchers. These participants ranged in their levels of expertise and experience, from beginners to veterans. The survey centered on a singular, pivotal question: “Do You Consent to the Use of Your Biological and Private Data for Training Machine Learning and AI Models?” Respondents had the option to choose from three responses: “Yes” and “No”. Results: The survey was conducted in January 2024. A total of 119 unique and verified individuals participated in the survey. The results revealed that only 50% of respondents (63 persons) expressed consent to provide their own data for the training of ML and AI models. Conclusion: In the development of ML and AI models, particularly open-source ones, it is crucial to ascertain whether participants are willing to provide their private data. While ML algorithms can transform the nature of data, it is important to remember that the primary owner of this data is the individual. Our findings show that in 50% of the cases, even participants from scientific research and clinical backgrounds – individuals typically accountable for ensuring data quality in AI and ML model development – do not consent to the use of their data in AI and ML settings. This highlights the need for more stringent consent processes and ethical considerations in the utilization of personal data in AI and ML research.

Darkness, Datafication, and Provenance as an Illuminating Methodology

Summary A meticulous interpretation of steady-state or unsteady-state relative permeability (Kr) experimental data is required to determine a complete set of Kr curves. In this work, different machine learning (ML) models were developed to assist in a faster estimation of these curves from steady-state drainage coreflooding experimental runs. These ML algorithms include gradient boosting (GB), random forest (RF), extreme gradient boosting (XGB), and deep neural network (DNN) with a main focus on and comparison of the two latter algorithms (XGB and DNN). Based on existing mathematical models, a leading-edge framework was developed where a large database of Kr and capillary pressure (Pc) curves were generated. This database was used to perform thousands of coreflood simulation runs representing oil-water drainage steady-state experiments. The results obtained from these simulation runs, mainly pressure drop along with other conventional core analysis data, were used to estimate analytical Kr curves based on Darcy’s law. These analytically estimated Kr curves along with the previously generated Pc curves were fed as features into the ML model. The entire data set was split into 80% for training and 20% for testing. The k-fold cross-validation technique was applied to increase the model’s accuracy by splitting 80% of the training data into 10 folds. In this manner, for each of the 10 experiments, nine folds were used for training and the remaining fold was used for model validation. Once the model was trained and validated, it was subjected to blind testing on the remaining 20% of the data set. The ML model learns to capture fluid flow behavior inside the core from the training data set. In terms of applicability of these ML models, two sets of experimental data were needed as input; the first was the analytically estimated Kr curves from the steady-state drainage coreflooding experiments, while the other was the Pc curves estimated from centrifuge or mercury injection capillary pressure (MICP) measurements. The trained/tested model was then able to estimate Kr curves based on the experimental results fed as input. Furthermore, to test the performance of the ML model when only one set of experimental data is available to an end user, a recurrent neural network (RNN) algorithm was trained/tested to predict Kr curves in the absence of Pc curves as an input. The performance of the three developed models (XGB, DNN, and RNN) was assessed using the values of the coefficient of determination (R2) along with the loss calculated during training/validation of the model. The respective crossplots along with comparisons of ground truth vs. artificial intelligence (AI)-predicted curves indicated that the model is capable of making accurate predictions with an error percentage between 0.2% and 0.6% on history-matching experimental data for all three tested ML techniques. This implies that the AI-based model exhibits better efficiency and reliability in determining Kr curves when compared to conventional methods. The developed ML models by no means replace the need to conduct drainage coreflooding or centrifuge experiments but act as an alternative to existing commercial platforms that are used to interpret experimental data to predict Kr curves. The two main advantages of the developed ML models are their capability of predicting Kr curves within a matter of a few minutes as well as with limited intervention from the end user. The results also include a comparison between classical ML approaches, shallow neural networks, and DNNs in terms of accuracy in predicting the final Kr curves. The research presented here is an extension of the state-of-the-art framework proposed by Mathew et al. (2021). However, the two main aspects of the current study are the application of deep learning for the prediction of Kr curves and the application of feature engineering. The latter not only reduces the training/testing time for the ML models but also enables the end user to obtain the final predictions with the least set of experimental data. The various models discussed in this research work currently focus on the prediction of Kr curves for drainage steady-state experiments; however, the work can be extended to capture the imbibition cycle as well.

12074 Background: Skeletal-related events (SREs) are detrimental clinical events in bone metastasis from advanced cancer, defined by pathologic fracture, spinal cord compression, and inevitable surgical or radiational intervention to the bone. Given their negative impact on quality of life and prognosis and interpatient heterogeneity in the SRE risk, accurate identification of patients with high SRE risk is critical. Methods: The patient-level data from three randomized clinical trials that administered zoledronic acid (ZA) to patients with bone-metastatic breast cancer, castration-resistant prostate cancer (CRPC), and other types of cancer were analyzed. (N = 460, 452, and 315, respectively) Machine learning (ML) models to predict SREs within 18 months (breast cancer), 12 months (CRPC), and 9 months (other cancers) were developed based on more than 40 baseline clinical and laboratory data. Seven ML algorithms and five feature selection methods were utilized to develop multiple models. The ML model with the best performance was identified based on the F1 score and the area under the receiver operating characteristic curve (AUC-ROC) for each cancer type and interrogated for important features with Shapley additive explanations. Lastly, the ML models’ ability to stratify patients by the cumulative SRE risk was evaluated by calculating hazard ratio (HR) with Cox-proportional hazards models. Results: Among the multiple ML models developed with different algorithms and feature selection methods, the model developed utilizing the random forests algorithm and the Boruta method for selecting features demonstrated the best performance in all types of cancer (F1 0.70, 0.67, and 0.67, and AUC-ROC 0.72, 0.68, and 0.73 for breast cancer, CRPC, and other cancers, respectively). In the ML model for breast cancer, performance status (PS), history of SRE, serum alkaline phosphatase (ALP), history of anti-neoplastic surgery, radiation therapy, and pathologic fracture were included as important features. Serum ALP, albumin, sodium, Gleason scores, and geographic regions were shown to be relevant in the CRPC model. For other cancers, serum ALP, albumin, total protein, phosphorus, red blood cell count, white blood cell count, visceral metastases, and history of arthritis were incorporated in the ML model. The ML model prediction successfully stratified the patients for cumulative SRE risk in all three cohorts. (HR with 95% confidence interval: 2.43 [1.86 – 3.18], 1.92 [1.51 – 2.45], and 3.06 [2.29 – 4.09] for breast cancer, CRPC, and other types of cancer, respectively). Conclusions: ML models incorporating baseline clinical and laboratory data can identify patients with bone metastasis on ZA harboring a high SRE risk.

Prediction of infarct extent among patients with acute ischemic stroke using computed tomography perfusion is defined by predefined discrete computed tomography perfusion thresholds. Our objective is to develop a threshold-free computed tomography perfusion-based machine learning (ML) model to predict follow-up infarct in patients with acute ischemic stroke. Sixty-eight patients from the PRoveIT study (Measuring Collaterals With Multi-Phase CT Angiography in Patients With Ischemic Stroke) were used to derive a ML model using random forest to predict follow-up infarction voxel by voxel, and 137 patients from the HERMES study (Highly Effective Reperfusion Evaluated in Multiple Endovascular Stroke Trials) were used to test the derived ML model. Average map, Tmax, cerebral blood flow, cerebral blood volume, and time variables including stroke onset-to-imaging and imaging-to-reperfusion time, were used as features to train the ML model. Spatial and volumetric agreement between the ML model predicted follow-up infarct and actual follow-up infarct were assessed. Relative cerebral blood flow <0.3 threshold using RAPID software and time-dependent Tmax thresholds were compared with the ML model. In the test cohort (137 patients), median follow-up infarct volume predicted by the ML model was 30.9 mL (interquartile range, 16.4-54.3 mL), compared with a median 29.6 mL (interquartile range, 11.1-70.9 mL) of actual follow-up infarct volume. The Pearson correlation coefficient between 2 measurements was 0.80 (95% CI, 0.74-0.86, P<0.001) while the volumetric difference was -3.2 mL (interquartile range, -16.7 to 6.1 mL). Volumetric difference with the ML model was smaller versus the relative cerebral blood flow <0.3 threshold and the time-dependent Tmax threshold (P<0.001). A ML using computed tomography perfusion data and time estimates follow-up infarction in patients with acute ischemic stroke better than current methods.

Annual burned areas in the United States have increased twofold during the past decades. With more large fires resulting in more emissions of fine particulate matter, an accurate prediction of fire emissions is critical for quantifying the impacts of fires on air quality, human health, and climate. This study aims to construct a machine learning (ML) model with game-theory interpretation to predict monthly fire emissions over the contiguous US and to understand the controlling factors of fire emissions. By comparing the predicted fire PM2.5 emissions from the interpretable ML model with the Global Fire Emissions Database (GFED) observations and predictions from process-based models in the Fire Modeling Intercomparison Project (FireMIP), the ML model is also used to diagnose the process-based models to inform future development. Results show promising performance for the ML model, Community Land Model (CLM), and Joint UK Land Environment Simulator-Interactive Fire And Emission Algorithm For Natural Environments (JULES-INFERNO) in reproducing the spatial distributions, seasonality, and interannual variability of fire emissions over CONUS. Regional analysis shows that only the ML model and CLM simulate the realistic interannual variability of fire emissions for most of the subregions (r > 0.95 for ML and r = 0.14 ~ 0.70 for CLM), except for Mediterranean California, where all the models perform poorly (r = 0.74 for ML and r < 0.30 for the FireMIP models). Regarding seasonality, most models capture the peak emission in July over western US. However, all models except for the ML model fail to reproduce the bimodal peaks in July and October over Mediterranean California, which may be explained by the coarse spatial resolutions of the processed-based models or atmospheric forcing data or limitations in model parameterizations for capturing the effects of Santa Ana winds on fire activity. Furthermore, most models struggle to capture the spring peak in emissions in southeastern US, probably due to underrepresentation of human effects and the influences of winter dryness on fires in the models. As for extreme events, both the ML model and CLM successfully reproduce the frequency map of extreme emission occurrence but overestimate the number of months with extremely large fire emissions. Comparing the fire PM2.5 emissions from the interpretable ML model with process-based fire models highlights their strengths and uncertainties for regional analysis and prediction and provides useful insights on future directions for model improvements.