Scientists conduct large-scale simulations to compute derived quantities-of-interest (QoI) from primary data. Often, QoI are linked to specific features, regions, or time intervals, such that data can be adaptively reduced without compromising the integrity of QoI. For many spatiotemporal applications, these QoI are binary in nature and represent presence or absence of a physical phenomenon. We present a pipelined compression approach that first uses neural-network-based techniques to derive regions where QoI are highly likely to be present. Then, we employ a Guaranteed Autoencoder (GAE) to compress data with differential error bounds. GAE uses QoI information to apply low-error compression to only these regions. This results in overall high compression ratios while still achieving downstream goals of simulation or data collections. Experimental results are presented for climate data generated from the E3SM Simulation model for downstream quantities such as tropical cyclone and atmospheric river detection and tracking. These results show that our approach is superior to comparable methods in the literature.

LLMs trained in the understanding of programming syntax are now providing effective assistance to developers and are being used in programming education such as in generation of coding problem examples or providing code explanations. A key aspect of programming education is understanding and dealing with error message. However, 'logical errors' in which the program operates against the programmer's intentions do not receive error messages from the compiler. In this study, building on existing research on programming errors, we first define the types of logical errors that can occur in programming in general. Based on the definition, we propose an effective approach for detecting logical errors with LLMs that makes use of relations among error types in the Chain-of-Thought and Tree-of-Thought prompts. The experimental results indicate that when such logical error descriptions in the prompt are used, the average classification performance is about 21% higher than the ones without them. We also conducted an experiment for exploiting the relations among errors in generating a new logical error dataset using LLMs. As there is very limited dataset for logical errors such benchmark dataset can be very useful for various programming related applications. We expect that our work can assist novice programmers in identifying the causes of code errors and correct them more effectively.

Graph neural networks (GNN) have emerged as a popular tool for modelling functional magnetic resonance imaging (fMRI) datasets. Many recent studies have reported significant improvements in disorder classification performance via more sophisticated GNN designs and highlighted salient features that could be potential biomarkers of the disorder. In this review, we provide an overview of how GNN and model explainability techniques have been applied on fMRI datasets for disorder prediction tasks, with a particular emphasis on the robustness of biomarkers produced for neurodegenerative diseases and neuropsychiatric disorders. We found that while most studies have performant models, salient features highlighted in these studies vary greatly across studies on the same disorder and little has been done to evaluate their robustness. To address these issues, we suggest establishing new standards that are based on objective evaluation metrics to determine the robustness of these potential biomarkers. We further highlight gaps in the existing literature and put together a prediction-attribution-evaluation framework that could set the foundations for future research on improving the robustness of potential biomarkers discovered via GNNs.

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However, structure-based architectures such as Graph Neural Networks (GNNs) are yet to show the benefits of scale mainly due to the lower efficiency of sparse operations, large data requirements, and lack of clarity about the effectiveness of various architectures. We address this drawback of GNNs by studying their scaling behavior. Specifically, we analyze message-passing networks, graph Transformers, and hybrid architectures on the largest public collection of 2D molecular graphs. For the first time, we observe that GNNs benefit tremendously from the increasing scale of depth, width, number of molecules, number of labels, and the diversity in the pretraining datasets. We further demonstrate strong finetuning scaling behavior on 38 highly competitive downstream tasks, outclassing previous large models. This gives rise to MolGPS, a new graph foundation model that allows to navigate the chemical space, outperforming the previous state-of-the-arts on 26 out the 38 downstream tasks. We hope that our work paves the way for an era where foundational GNNs drive pharmaceutical drug discovery.

The adoption of artificial intelligence (AI) across industries has led to the widespread use of complex black-box models and interpretation tools for decision making. This paper proposes an adversarial framework to uncover the vulnerability of permutation-based interpretation methods for machine learning tasks, with a particular focus on partial dependence (PD) plots. This adversarial framework modifies the original black box model to manipulate its predictions for instances in the extrapolation domain. As a result, it produces deceptive PD plots that can conceal discriminatory behaviors while preserving most of the original model's predictions. This framework can produce multiple fooled PD plots via a single model. By using real-world datasets including an auto insurance claims dataset and COMPAS (Correctional Offender Management Profiling for Alternative Sanctions) dataset, our results show that it is possible to intentionally hide the discriminatory behavior of a predictor and make the black-box model appear neutral through interpretation tools like PD plots while retaining almost all the predictions of the original black-box model. Managerial insights for regulators and practitioners are provided based on the findings.

It was first introduced to data analysis by Hoerl (1959) and later formulated in Hoerl and Kennard (1970b,a) for providing a robust solution to some of the persistent challenges encountered in traditional linear regression techniques; see Hoerl (1985) for a nice review. Emerging as a fundamental technique in predictive modeling, ridge regression addresses issues such as multicollinearity and overfitting, which commonly afflict predictive models dealing with high-dimensional data. Since its inception, ridge regression's practical adoption persists due to its superior performance over the least-squares estimator in various scenarios, evident in applications across neuroscience, chemistry, biology, and economics; see Leonard et al. (2023), Zahrt et al. (2019), Otwinowski and Plotkin (2014), Giannone et al. (2021), and Abadie and Kasy (2019), among others, underscoring its empirical effectiveness. From a shrinkage perspective, the ridge estimator also dominates the least-squares solutions in the sense that its mean-squared errors (MSEs) can be smaller, which provides a reasonable explanation on the empirical effectiveness of ridge estimators. See Theobald (1974), Athey and Imbens (2019), Hastie (2020), Hansen (2022a), and a comprehensive introduction to ridge regression in van Wieringen (2023). The ridge estimator offers a closed-form expression that simplifies both theoretical and empirical analyses. It aligns with the dense modeling techniques of Giannone et al. (2021), which acknowledge the potential significance of all explanatory variables for prediction. Empirical studies, such as those in Giannone et al. (2021), indicate that dense models generally tend to outperform the sparse ones in out-of-sample economic prediction performance. Similarly, Abadie and Kasy (2019) find that the ridge estimators dominate the lasso and the pre-testing estimators in terms of the risks when the effects of different predictors on the dependent variable are "smoothly distributed".

By adopting a more flexible definition of unlearning and adjusting the model distribution to simulate training without the targeted data, approximate machine unlearning provides a less resource-demanding alternative to the more laborious exact unlearning methods. Yet, the unlearning completeness of target samples-even when the approximate algorithms are executed faithfully without external threats-remains largely unexamined, raising questions about those approximate algorithms' ability to fulfill their commitment of unlearning during the lifecycle. In this paper, we introduce the task of Lifecycle Unlearning Commitment Management (LUCM) for approximate unlearning and outline its primary challenges. We propose an efficient metric designed to assess the sample-level unlearning completeness. Our empirical results demonstrate its superiority over membership inference techniques in two key areas: the strong correlation of its measurements with unlearning completeness across various unlearning tasks, and its computational efficiency, making it suitable for real-time applications. Additionally, we show that this metric is able to serve as a tool for monitoring unlearning anomalies throughout the unlearning lifecycle, including both under-unlearning and over-unlearning. We apply this metric to evaluate the unlearning commitments of current approximate algorithms. Our analysis, conducted across multiple unlearning benchmarks, reveals that these algorithms inconsistently fulfill their unlearning commitments due to two main issues: 1) unlearning new data can significantly affect the unlearning utility of previously requested data, and 2) approximate algorithms fail to ensure equitable unlearning utility across different groups. These insights emphasize the crucial importance of LUCM throughout the unlearning lifecycle. We will soon open-source our newly developed benchmark.

Classification of movement trajectories has many applications in transportation. Supervised neural models represent the current state-of-the-art. Recent security applications require this task to be rapidly employed in environments that may differ from the data used to train such models for which there is little training data. We provide a neuro-symbolic rule-based framework to conduct error correction and detection of these models to support eventual deployment in security applications. We provide a suite of experiments on several recent and state-of-the-art models and show an accuracy improvement of 1.7% over the SOTA model in the case where all classes are present in training and when 40% of classes are omitted from training, we obtain a 5.2% improvement (zero-shot) and 23.9% (few-shot) improvement over the SOTA model without resorting to retraining of the base model.

Monitoring calf behaviour continuously would be beneficial to identify routine practices (e.g., weaning, dehorning, etc.) that impact calf welfare in dairy farms. In that regard, accelerometer data collected from neck collars can be used along with Machine Learning models to classify calf behaviour automatically. Hand-crafted features are commonly used in Machine Learning models, while ROCKET and Catch22 features are specifically designed for time-series classification problems in related fields. This study aims to compare the performance of ROCKET and Catch22 features to Hand-Crafted features. 30 Irish Holstein Friesian and Jersey pre-weaned calves were monitored using accelerometer sensors allowing for 27.4 hours of annotated behaviors. Additional time-series were computed from the raw X, Y and Z-axis and split into 3-second time windows. ROCKET, Catch22 and Hand-Crafted features were calculated for each time window, and the dataset was then split into the train, validation and test sets. Each set of features was used to train three Machine Learning models (Random Forest, eXtreme Gradient Boosting, and RidgeClassifierCV) to classify six behaviours indicative of pre-weaned calf welfare (drinking milk, grooming, lying, running, walking and other). Models were tuned with the validation set, and the performance of each feature-model combination was evaluated with the test set. The best performance across the three models was obtained with ROCKET [average balanced accuracy +/- standard deviation] (0.70 +/- 0.07), followed by Catch22 (0.69 +/- 0.05), surpassing Hand-Crafted (0.65 +/- 0.034). The best balanced accuracy (0.77) was obtained with ROCKET and RidgeClassifierCV, followed by Catch22 and Random Forest (0.73). Thus, tailoring these approaches for specific behaviours and contexts will be crucial in advancing precision livestock farming and enhancing animal welfare on a larger scale.

Missing value imputation is a crucial preprocessing step for many machine learning problems. However, it is often considered as a separate subtask from downstream applications such as classification, regression, or clustering, and thus is not optimized together with them. We hypothesize that treating the imputation model and downstream task model together and optimizing over full pipelines will yield better results than treating them separately. Our work describes a novel AutoML technique for making downstream predictions with missing data that automatically handles preprocessing, model weighting, and selection during inference time, with minimal compute overhead. Specifically we develop M-DEW, a Dynamic missingness-aware Ensemble Weighting (DEW) approach, that constructs a set of two-stage imputation-prediction pipelines, trains each component separately, and dynamically calculates a set of pipeline weights for each sample during inference time. We thus extend previous work on dynamic ensemble weighting to handle missing data at the level of full imputation-prediction pipelines, improving performance and calibration on downstream machine learning tasks over standard model averaging techniques. M-DEW is shown to outperform the state-of-the-art in that it produces statistically significant reductions in model perplexity in 17 out of 18 experiments, while improving average precision in 13 out of 18 experiments.