Using methods from machine learning to evaluate behavioral models of choice under risk and ambiguity

Coastal aquifers are vital for sustaining ecosystems and providing freshwater for agriculture and domestic use. However, rising groundwater salinity in these regions demands innovative approaches for accurate modeling and prediction. In recent decades, machine learning (ML) and deep learning (DL) techniques have been extensively used across various water resource management fields, often yielding promising outcomes. This review examines the growing usage of ML and DL techniques in modeling groundwater salinity in coastal aquifers. The analysis is based on 104 peer-reviewed journal articles including the review articles indexed in PubMed, ScienceDirect, Google Scholar, Scopus, and SpringerLink using keywords like "saltwater intrusion", "machine learning", “deep learning”, and "groundwater salinity". The review discusses recent advancements, challenges, and future directions for improving ML model accuracy and applicability. Studies reveal an increasing reliance on ML techniques to predict groundwater salinity and manage seawater intrusion across various coastal geological settings. Researchers have employed a range of ML models, from traditional methods like Artificial Neural Networks and Adaptive Neuro Fuzzy Inference Systems to advanced DL-based models like Convolutional Neural Networks and Long Short-Term Memory Networks, often using ensemble methods to enhance accuracy. Key findings include the top-tier output of ensemble and optimized models, including Random Forest and Grasshopper Optimization Algorithm-XGBoost. These studies highlight the importance of model selection, input variable ranking, and computational efficiency, demonstrating ML's global relevance in environmental management. The review highlights the prospects of ML, DL, and ensemble models to redefine groundwater management in coastal aquifers, offering more effective and sustainable solutions to the challenges posed by groundwater salinity and saltwater intrusion. Future advancements will focus on further integrating DL, explainable artificial intelligence, and ensemble approaches, along with other innovative techniques, to explore sparsely studied variables, model new or unique study areas, and apply ML methods for managing groundwater salinity.

Chemical heuristics have been fundamental to the advancement of chemistry and materials science. These heuristics are typically established by scientists using knowledge and creativity to extract patterns from limited datasets. Machine learning offers opportunities to perfect this approach using computers and larger datasets. Here, we discuss the relationships between traditional heuristics and machine learning approaches. We show how traditional rules can be challenged by large-scale statistical assessment and how traditional concepts commonly used as features are feeding the machine learning techniques. We stress the waste involved in relearning chemical rules and the challenges in terms of data size requirements for purely data-driven approaches. Our view is that heuristic and machine learning approaches are at their best when they work together.

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

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.

This dissertation addresses two significant issues in the effective application of machine learning algorithms and models for the physical and engineering sciences. The first is the broad challenge of automated modeling of data across different processes in a physical system. The second is the dilemma of obtaining insightful interpretations on the relationships between the inputs and outcome of a system as inferred from complex, black box machine learning models.Automated Geometric Shape Deviation Modeling for Additive Manufacturing SystemsAdditive manufacturing systems possess an intrinsic capability for one-of-a-kind manufacturing of a vast variety of shapes across a wide spectrum of processes. One major issue in AM systems is geometric accuracy control for the inevitable shape deviations that arise in AM processes. Current effective approaches for shape deviation control in AM involve the specification of statistical or machine learning deviation models for additively manufactured products. However, this task is challenging due to the constraints on the number of test shapes that can be manufactured in practice, and limitations on user efforts that can be devoted for learning deviation models across different shape classes and processes in an AM system. We develop an automated, Bayesian neural network methodology for comprehensive shape deviation modeling in an AM system. A fundamental innovation in this machine learning method is our new and connectable neural network structures that facilitate the transfer of prior knowledge and models on deviations across different shape classes and AM processes. Several case studies on in-plane and out-of-plane deviations, regular and free-form shapes, and different settings of lurking variables serve to validate the power and broad scope of our methodology, and its potential to advance high-quality manufacturing in an AM system.Interpretable Machine LearningMachine learning algorithms and models constitute the dominant set of predictive methods for a wide range of complex, real-world processes. However, interpreting what such methods effectively infer from data is difficult in general. This is because their typical black box natures possess a limited ability to directly yield insights on the underlying relationships between inputs and the outcome for a process. We develop methodologies based on new predictive comparison estimands that effectively enable one to ``mine’’ machine learning models, in the sense of (a) interpreting their inferred associations between inputs and/or functional forms of inputs with the outcome, (b) identifying the inputs that they effectively consider relevant, and (c) interpreting the inferred conditional and two-way associations of the inputs with the outcome. We establish Fisher consistent estimators, and their corresponding standard errors, for our new estimands under a condition on the inputs' distributions. The significance of our predictive comparison methodology is demonstrated with a wide range of simulation and case studies that involve Bayesian additive regression trees, neural networks, and support vector machines. Our extended study of interpretable machine learning for AM systems demonstrates how our method can contribute to smarter advanced manufacturing systems, especially as current machine learning methods for AM are lacking in their ability to yield meaningful engineering knowledge on AM processes.

Learning What Makes Catalysts Good

P125. Development of a novel ensemble machine learning algorithm for prediction of complications and readmission after anterior cervical spinal fusion

Shear viscosity, though being a fundamental property of all fluids, is computationally expensive to calculate from equilibrium molecular dynamics simulations. Recently, machine learning (ML) methods have been used to augment molecular simulations in many contexts, thus showing promise to estimate viscosity too in a relatively inexpensive manner. However, ML methods face significant challenges—such as overfitting, when the size of the data set is small, as is the case with viscosity. In this work, we train seven ML models to predict the shear viscosity of a Lennard–Jones fluid, with particular emphasis on addressing issues arising from a small data set. Specifically, the issues related to model selection, performance estimation and uncertainty quantification were investigated. First, we show that the widely used performance estimation procedure of using a single unseen data set shows a wide variability—in estimating the errors on—small data sets. In this context, the common practice of using cross validation (CV) to select the hyperparameters (model selection) can be adapted to estimate the generalization error (performance estimation) as well. We compare two simple CV procedures for their ability to do both model selection and performance estimation, and find that k-fold CV based procedure shows a lower variance of error estimates. Also, these CV procedures naturally lead to an ensemble of trained ML models. We discuss the role of performance metrics in training and evaluation and propose a method to rank the ML models based on multiple metrics. Finally, two methods for uncertainty quantification—Gaussian process regression (GPR) and ensemble method—were used to estimate the uncertainty on individual predictions. The uncertainty estimates from GPR were also used to construct an applicability domain using which the ML models provided even more reliable predictions on an independent viscosity data set generated in this work. Overall, the procedures prescribed in this work, together, lead to robust ML models for small data sets.

Efficient seismic fragility analysis method utilizing ground motion clustering and probabilistic machine learning

Recently, a number of state-of-the-art surrogate machine learning (ML) models have been designed for global weather and climate prediction, which have been trained using reanalysis data products. Reanalysis data products are constructed using numerical model simulations that combine numerical integration of partial differential equations and parameterization schemes. These products are typically only archived and made available using coarsened spatial and temporal resolutions. This study explores the impact of the numerical generation methods used to produce the training datasets and the temporal resolution of those datasets on machine learning surrogate models. Using the nonlinear vector autoregression (NVAR) machine as an explainable ML technique, simple dynamical systems are emulated with ML models trained on data produced by three classical numerical integration schemes. NVAR is validated as a skillful ML method, capable of producing accurate predictions and, more importantly, reconstructing both the underlying dynamics and the numerical integration scheme used to generate the training data. However, the machine fails to generalize predictions on unseen test data generated by different numerical integration schemes, despite the underlying dynamical system being the same. This result provides a word of caution for the growing field of machine learning emulation of weather and climate dynamics. Furthermore, we illustrate using NVAR that training on temporally coarsened data may increase the required complexity of ML models and potentially introduce new numerical challenges. Finally, we discover that empirical integration schemes with arbitrary time-stepping sizes can be constructed directly from the data, which implies a potential for the development of empirical numerical integration schemes.

PD27-01 DEVELOPMENT OF A MACHINE LEARNING (ML) MODEL TO AUTOMATICALLY AND PRECISELY IDENTIFY KIDNEY STONES FROM URETEROSCOPY VIDEO RECORDINGS

The emergence of machine learning (ML) techniques has significantly improved the accuracy and efficiency in materials characterization. This paper reviews the application of ML algorithms in microstructural analysis and defect detection processes of aluminum castings. By leveraging ML methods, multiple ML models were trained to automatically identify and classify different types of casting defects and microstructural features. Advanced image processing techniques, combined with convolutional neural networks (CNNs), enable the detection of casting defects such as shrinkage porosity, oxides and multiscale microstructure features (i.e., eutectic phases and secondary dendrite arm spacing of aluminum). This study highlights the advantages of the developed ML models in the accuracy and reduction of measurement time in the lab and reducing the reliance on manual analysis and subjective judgment. The findings emphasize the significant impact of ML techniques on metallurgical research and industrial applications, enhancing the reliability and performance of material analysis tools.

Machine learning (ML) techniques are increasingly applied to decision-making and control problems in Cyber-Physical Systems among which many are safety-critical, e.g., chemical plants, robotics, autonomous vehicles. Despite the significant benefits brought by ML techniques, they also raise additional safety issues because 1) most expressive and powerful ML models are not transparent and behave as a black box and 2) the training data which plays a crucial role in ML safety is usually incomplete. An important technique to achieve safety for ML models is "Safe Fail", i.e., a model selects a reject option and applies the backup solution, a traditional controller or a human operator for example, when it has low confidence in a prediction. Data-driven models produced by ML algorithms learn from training data, and hence they are only as good as the examples they have learnt. As pointed in [17], ML models work well in the "training space" (i.e., feature space with sufficient training data), but they could not extrapolate beyond the training space. As observed in many previous studies, a feature space that lacks training data generally has a much higher error rate than the one that contains sufficient training samples [31]. Therefore, it is essential to identify the training space and avoid extrapolating beyond the training space. In this paper, we propose an efficient Feature Space Partitioning Tree (FSPT) to address this problem. Using experiments, we also show that, a strong relationship exists between model performance and FSPT score.

In recent years, infections and damage caused by malware have increased at exponential rates. At the same time, machine learning (ML) techniques have shown tremendous promise in many domains, often out performing human efforts by learning from large amounts of data. Results in the open literature suggest that ML is able to provide similar results for malware detection, achieving greater than 99% classification accuracy [49]. However, the same detection rates when applied in deployed settings have not been achieved. Malware is distinct from many other domains in which ML has shown success in that (1) it purposefully tries to hide, leading to noisy labels and (2) often its behavior is similar to benign software only differing in intent, among other complicating factors. This report details the reasons for the difficultly of detecting novel malware by ML methods and offers solutions to improve the detection of novel malware. We propose to detect malware by detecting behaviors commonly exhibited by malware such as DLL injection, and process hollowing. This is based on the assumption that there is a set of behaviors that are common to most malware samples and detecting them will generalize to novel malware. Additionally, detected behaviors point analysts toward appropriate handling and mitigation strategies, which is not the case with a binary benign/malicious classification. A behavior labeling method was developed and was used to label an existing malware dataset. Results show that detecting malicious behaviors is much more difficult than simply classifying malware and goodware?achieving 80% accuracy compared to reported 99% accuracy from classifying malware and goodware. This drop is due to several reasons which are detailed in the report. We also propose to evaluate the performance of detecting novel malware by holding out a malware family for testing and training on the other families. Traditional ML evaluation will shuffle the data and then split the data into training and testing. Our method addresses the use-case when novel malware families are encountered and they require more than just a malicious or benign designation. Our results suggest that this type of evaluation is much more difficult than traditional methods and provides more realistic results, albeit, significantly worse. For our behavior detection, accuracy decreases from 80% to 68% across all behaviors when holding out a malware family from training. We show that the degradation in performance is because each malware family has distinct characteristics resulting in high extrapolations by an ML model. Here, an ML model should return an "I do not know" response and request further analysis from an analyst. We run a number of experiments that compare novel malware families to the training data using different feature representations including a genomics-inspired distance measure and features extracted by deep learning. Generally, held-out families are significantly different from the training data, resulting in unpredictable results. This has been observed generally in the ML community [22, 9]. We empirically demonstrate this in the domain of malware detection. In an attempt to improve the detection of malware behaviors, we examine the impact that additional synthetic data has on the performance of an ML model in detecting behaviors in novel malware families. We find that while synthetic data does improve the performance of ML models, often simpler methods perform better than more complicated ones. Two generative modeling techniques were examined to produce synthetic malware samples such that the behaviors present are able to be specified externally. The difficulty is due to finer grained analysis of the executable and modifying the problem from a binary classification problem to a multi-label problem. The addition of synthetic data increases the overall accuracy from 68% to 70%. While far less accurate than measures presented in academic analyses, we believe that this is more representative of real-world performance and allows models to be properly placed within a malware detection system. We suggest that in highly dynamic environments ML pipelines should determine whether an ML model is competent in the area of new data and should involve mechanisms to improve over time with a human in the loop.

Enhancing estimation of water quality index using stacking machine learning techniques: The case of Southern Bug River.