Handling missing values at test time is challenging for machine learning models, especially when aiming for both high accuracy and interpretability. Established approaches often add bias through imputation or excessive model complexity via missingness indicators. Moreover, either method can obscure interpretability, making it harder to understand how the model utilizes the observed variables in predictions. We propose missingness-avoiding (MA) machine learning, a general framework for training models to rarely require the values of missing (or imputed) features at test time. We create tailored MA learning algorithms for decision trees, tree ensembles, and sparse linear models by incorporating classifier-specific regularization terms in their learning objectives. The tree-based models leverage contextual missingness by reducing reliance on missing values based on the observed context. Experiments on real-world datasets demonstrate that MA-DT, MA-LASSO, MA-RF, and MA-GBT effectively reduce the reliance on features with missing values while maintaining predictive performance competitive with their unregularized counterparts. This shows that our framework gives practitioners a powerful tool to maintain interpretability in predictions with test-time missing values.

A decision tree is an easy-to-understand tool that has been widely used for classification tasks. On the one hand, due to privacy concerns, there has been an urgent need to create privacy-preserving classifiers that conceal the user's input from the classifier. On the other hand, with the rise of cloud computing, data owners are keen to reduce risk by outsourcing their model, but want security guarantees that third parties cannot steal their decision tree model. To address these issues, Joye and Salehi introduced a theoretical protocol that efficiently evaluates decision trees while maintaining privacy by leveraging their comparison protocol that is resistant to timing attacks. However, their approach was not only inefficient but also prone to side-channel attacks. Therefore, in this paper, we propose a new decision tree inference protocol in which the model is shared and evaluated among multiple entities. We partition our decision tree model by each level to be stored in a new entity we refer to as a "level-site." Utilizing this approach, we were able to gain improved average run time for classifier evaluation for a non-complete tree, while also having strong mitigations against side-channel attacks.

Gaze may enhance the robustness of lie detectors but remains under-studied. This study evaluated the efficacy of AI models (using fixations, saccades, blinks, and pupil size) for detecting deception in Concealed Information Tests across two datasets. The first, collected with Eyelink 1000, contains gaze data from a computerized experiment where 87 participants revealed, concealed, or faked the value of a previously selected card. The second, collected with Pupil Neon, involved 36 participants performing a similar task but facing an experimenter. XGBoost achieved accuracies up to 74% in a binary classification task (Revealing vs. Concealing) and 49% in a more challenging three-classification task (Revealing vs. Concealing vs. Faking). Feature analysis identified saccade number, duration, amplitude, and maximum pupil size as the most important for deception prediction. These results demonstrate the feasibility of using gaze and AI to enhance lie detectors and encourage future research that may improve on this.

The widespread adoption of IoT has driven the development of cyber-physical systems (CPS) in industrial environments, leveraging Industrial IoTs (IIoTs) to automate manufacturing processes and enhance productivity. The transition to autonomous systems introduces significant operational costs, particularly in terms of energy consumption. Accurate modeling and prediction of IIoT energy requirements are critical, but traditional physics- and engineering-based approaches often fall short in addressing these challenges comprehensively. In this paper, we propose a novel methodology for benchmarking and analyzing IIoT devices and applications to uncover insights into their power demands, energy consumption, and performance. To demonstrate this methodology, we develop a comprehensive framework and apply it to study an industrial CPS comprising an educational robotic arm, a conveyor belt, a smart camera, and a compute node. By creating micro-benchmarks and an end-to-end application within this framework, we create an extensive performance and power consumption dataset, which we use to train and analyze ML models for predicting energy usage from features of the application and the CPS system. The proposed methodology and framework provide valuable insights into the energy dynamics of industrial CPS, offering practical implications for researchers and practitioners aiming to enhance the efficiency and sustainability of IIoT-driven automation.

In recent years, two parallel research trends have emerged in machine learning, yet their intersections remain largely unexplored. On one hand, there has been a significant increase in literature focused on Individual Treatment Effect (ITE) modeling, particularly targeting the Conditional Average Treatment Effect (CATE) using meta-learner techniques. These approaches often aim to identify causal effects from observational data. On the other hand, the field of Explainable Machine Learning (XML) has gained traction, with various approaches developed to explain complex models and make their predictions more interpretable. A prominent technique in this area is Shapley Additive Explanations (SHAP), which has become mainstream in data science for analyzing supervised learning models. However, there has been limited exploration of SHAP application in identifying predictive biomarkers through CATE models, a crucial aspect in pharmaceutical precision medicine. We address inherent challenges associated with the SHAP concept in multi-stage CATE strategies and introduce a surrogate estimation approach that is agnostic to the choice of CATE strategy, effectively reducing computational burdens in high-dimensional data. Using this approach, we conduct simulation benchmarking to evaluate the ability to accurately identify biomarkers using SHAP values derived from various CATE meta-learners and Causal Forest.

Obtaining accurate transition state (TS) energies is a bottleneck in computational screening of complex materials and reaction networks due to the high cost of TS search methods and first-principles methods such as density functional theory (DFT). Here we propose a machine learning (ML) model for predicting TS energies based on Gaussian process regression with the Wasserstein Weisfeiler-Lehman graph kernel (WWL-GPR). Applying the model to predict adsorption and TS energies for the reverse water-gas shift (RWGS) reaction on single-atom alloy (SAA) catalysts, we show that it can significantly improve the accuracy compared to traditional approaches based on scaling relations or ML models without a graph representation. Further benefitting from the low cost of model training, we train an ensemble of WWL-GPR models to obtain uncertainties through subsampling of the training data and show how these uncertainties propagate to turnover frequency (TOF) predictions through the construction of an ensemble of microkinetic models. Comparing the errors in model-based vs DFT-based TOF predictions, we show that the WWL-GPR model reduces errors by almost an order of magnitude compared to scaling relations. This demonstrates the critical impact of accurate energy predictions on catalytic activity estimation. Finally, we apply our model to screen new materials, identifying promising catalysts for RWGS. This work highlights the power of combining advanced ML techniques with DFT and microkinetic modeling for screening catalysts for complex reactions like RWGS, providing a robust framework for future catalyst design.

Jailbreaking in Large Language Models (LLMs) threatens their safe use in sensitive domains like education by allowing users to bypass ethical safeguards. This study focuses on detecting jailbreaks in 2-Sigma, a clinical education platform that simulates patient interactions using LLMs. We annotated over 2,300 prompts across 158 conversations using four linguistic variables shown to correlate strongly with jailbreak behavior. The extracted features were used to train several predictive models, including Decision Trees, Fuzzy Logic-based classifiers, Boosting methods, and Logistic Regression. Results show that feature-based predictive models consistently outperformed Prompt Engineering, with the Fuzzy Decision Tree achieving the best overall performance. Our findings demonstrate that linguistic-feature-based models are effective and explainable alternatives for jailbreak detection. We suggest future work explore hybrid frameworks that integrate prompt-based flexibility with rule-based robustness for real-time, spectrum-based jailbreak monitoring in educational LLMs.

Early detection of security bug reports (SBRs) is crucial for preventing vulnerabilities and ensuring system reliability. While machine learning models have been developed for SBR prediction, their predictive performance still has room for improvement. In this study, we conduct a comprehensive comparison between BERT and Random Forest (RF), a competitive baseline for predicting SBRs. The results show that RF outperforms BERT with a 34% higher average G-measure for within-project predictions. Adding only SBRs from various projects improves both models' average performance. However, including both security and nonsecurity bug reports significantly reduces RF's average performance to 46%, while boosts BERT to its best average performance of 66%, surpassing RF. In cross-project SBR prediction, BERT achieves a remarkable 62% G-measure, which is substantially higher than RF.

Given the high computational complexity of decision tree estimation, classical methods construct a tree by adding one node at a time in a recursive way. To facilitate promoting fairness, we propose a fairness criterion local to the tree nodes. We prove how it is related to the Statistical Parity criterion, popular in the Algorithmic Fairness literature, and show how to incorporate it into standard recursive tree estimation algorithms. We present a tree estimation algorithm called Constrained Logistic Regression Tree (C-LRT), which is a modification of the standard CART algorithm using locally linear classifiers and imposing restrictions as done in Constrained Logistic Regression. Finally, we evaluate the performance of trees estimated with C-LRT on datasets commonly used in the Algorithmic Fairness literature, using various classification and fairness metrics. The results confirm that C-LRT successfully allows to control and balance accuracy and fairness.

Functional survival models are key tools for analyzing time-to-event data with complex predictors, such as functional or high-dimensional inputs. Despite their predictive strength, these models often lack interpretability, which limits their value in practical decision-making and risk analysis. This study investigates two key survival models: the Functional Survival Tree (FST) and the Functional Random Survival Forest (FRSF). It introduces novel methods and tools to enhance the interpretability of FST models and improve the explainability of FRSF ensembles. Using both real and simulated datasets, the results demonstrate that the proposed approaches yield efficient, easy-to-understand decision trees that accurately capture the underlying decision-making processes of the model ensemble.