The hybrid neural differentiable models mark a significant advancement in the field of scientific machine learning. These models, integrating numerical representations of known physics into deep neural networks, offer enhanced predictive capabilities and show great potential for data-driven modeling of complex physical systems. However, a critical and yet unaddressed challenge lies in the quantification of inherent uncertainties stemming from multiple sources. Addressing this gap, we introduce a novel method, DiffHybrid-UQ, for effective and efficient uncertainty propagation and estimation in hybrid neural differentiable models, leveraging the strengths of deep ensemble Bayesian learning and nonlinear transformations. Specifically, our approach effectively discerns and quantifies both aleatoric uncertainties, arising from data noise, and epistemic uncertainties, resulting from model-form discrepancies and data sparsity. This is achieved within a Bayesian model averaging framework, where aleatoric uncertainties are modeled through hybrid neural models. The unscented transformation plays a pivotal role in enabling the flow of these uncertainties through the nonlinear functions within the hybrid model. In contrast, epistemic uncertainties are estimated using an ensemble of stochastic gradient descent (SGD) trajectories. This approach offers a practical approximation to the posterior distribution of both the network parameters and the physical parameters. Notably, the DiffHybrid-UQ framework is designed for simplicity in implementation and high scalability, making it suitable for parallel computing environments. The merits of the proposed method have been demonstrated through problems governed by both ordinary and partial differentiable equations.

Autonomous vehicles are advanced driving systems that are well known to be vulnerable to various adversarial attacks, compromising vehicle safety and posing a risk to other road users. Rather than actively training complex adversaries by interacting with the environment, there is a need to first intelligently find and reduce the search space to only those states where autonomous vehicles are found to be less confident. In this paper, we propose a black-box testing framework ReMAV that uses offline trajectories first to analyze the existing behavior of autonomous vehicles and determine appropriate thresholds to find the probability of failure events. To this end, we introduce a three-step methodology which i) uses offline state action pairs of any autonomous vehicle under test, ii) builds an abstract behavior representation using our designed reward modeling technique to analyze states with uncertain driving decisions, and iii) uses a disturbance model for minimal perturbation attacks where the driving decisions are less confident. Our reward modeling technique helps in creating a behavior representation that allows us to highlight regions of likely uncertain behavior even when the standard autonomous vehicle performs well. We perform our experiments in a high-fidelity urban driving environment using three different driving scenarios containing single- and multi-agent interactions. Our experiment shows an increase in 35, 23, 48, and 50% in the occurrences of vehicle collision, road object collision, pedestrian collision, and offroad steering events, respectively by the autonomous vehicle under test, demonstrating a significant increase in failure events. We compare ReMAV with two baselines and show that ReMAV demonstrates significantly better effectiveness in generating failure events compared to the baselines in all evaluation metrics.

Semi-supervised learning (SSL) approaches have been successfully applied in a wide range of engineering and scientific fields. This paper investigates the generative model framework with a missingness mechanism for unclassified observations, as introduced by Ahfock and McLachlan(2020). We show that in a partially classified sample, a classifier using Bayes rule of allocation with a missing-data mechanism can surpass a fully supervised classifier in a two-class normal homoscedastic model, especially with moderate to low overlap and proportion of missing class labels, or with large overlap but few missing labels. It also outperforms a classifier with no missing-data mechanism regardless of the overlap region or the proportion of missing class labels. Our exploration of two- and three-component normal mixture models with unequal covariances through simulations further corroborates our findings. Finally, we illustrate the use of the proposed classifier with a missing-data mechanism on interneuronal and skin lesion datasets.

This paper presents a systematic literature review (SLR) on the explainability and interpretability of machine learning (ML) models within the context of predictive process mining, using the PRISMA framework. Given the rapid advancement of artificial intelligence (AI) and ML systems, understanding the "black-box" nature of these technologies has become increasingly critical. Focusing specifically on the domain of process mining, this paper delves into the challenges of interpreting ML models trained with complex business process data. We differentiate between intrinsically interpretable models and those that require post-hoc explanation techniques, providing a comprehensive overview of the current methodologies and their applications across various application domains. Through a rigorous bibliographic analysis, this research offers a detailed synthesis of the state of explainability and interpretability in predictive process mining, identifying key trends, challenges, and future directions. Our findings aim to equip researchers and practitioners with a deeper understanding of how to develop and implement more trustworthy, transparent, and effective intelligent systems for predictive process analytics.

The sliced Wasserstein (SW) distance has been widely recognized as a statistically effective and computationally efficient metric between two probability measures. A key component of the SW distance is the slicing distribution. There are two existing approaches for choosing this distribution. The first approach is using a fixed prior distribution. The second approach is optimizing for the best distribution which belongs to a parametric family of distributions and can maximize the expected distance. However, both approaches have their limitations. A fixed prior distribution is non-informative in terms of highlighting projecting directions that can discriminate two general probability measures. Doing optimization for the best distribution is often expensive and unstable. Moreover, designing the parametric family of the candidate distribution could be easily misspecified. To address the issues, we propose to design the slicing distribution as an energy-based distribution that is parameter-free and has the density proportional to an energy function of the projected one-dimensional Wasserstein distance. We then derive a novel sliced Wasserstein metric, energy-based sliced Waserstein (EBSW) distance, and investigate its topological, statistical, and computational properties via importance sampling, sampling importance resampling, and Markov Chain methods. Finally, we conduct experiments on point-cloud gradient flow, color transfer, and point-cloud reconstruction to show the favorable performance of the EBSW.

We develop a new efficient sequential approximate leverage score algorithm, SALSA, using methods from randomized numerical linear algebra (RandNLA) for large matrices. We demonstrate that, with high probability, the accuracy of SALSA's approximations is within $(1 + O({\varepsilon}))$ of the true leverage scores. In addition, we show that the theoretical computational complexity and numerical accuracy of SALSA surpass existing approximations. These theoretical results are subsequently utilized to develop an efficient algorithm, named LSARMA, for fitting an appropriate ARMA model to large-scale time series data. Our proposed algorithm is, with high probability, guaranteed to find the maximum likelihood estimates of the parameters for the true underlying ARMA model. Furthermore, it has a worst-case running time that significantly improves those of the state-of-the-art alternatives in big data regimes. Empirical results on large-scale data strongly support these theoretical results and underscore the efficacy of our new approach.

During the past few decades, cognitive diagnostics modeling has attracted increasing attention in computational education communities, which is capable of quantifying the learning status and knowledge mastery levels of students. Indeed, the recent advances in neural networks have greatly enhanced the performance of traditional cognitive diagnosis models through learning the deep representations of students and exercises. Nevertheless, existing approaches often suffer from the issue of overconfidence in predicting students' mastery levels, which is primarily caused by the unavoidable noise and sparsity in realistic student-exercise interaction data, severely hindering the educational application of diagnostic feedback. To address this, in this paper, we propose a novel Reliable Cognitive Diagnosis(ReliCD) framework, which can quantify the confidence of the diagnosis feedback and is flexible for different cognitive diagnostic functions. Specifically, we first propose a Bayesian method to explicitly estimate the state uncertainty of different knowledge concepts for students, which enables the confidence quantification of diagnostic feedback. In particular, to account for potential differences, we suggest modeling individual prior distributions for the latent variables of different ability concepts using a pre-trained model. Additionally, we introduce a logical hypothesis for ranking confidence levels. Along this line, we design a novel calibration loss to optimize the confidence parameters by modeling the process of student performance prediction. Finally, extensive experiments on four real-world datasets clearly demonstrate the effectiveness of our ReliCD framework.

Synthetic data has made tremendous strides in various commercial settings including finance, healthcare, and virtual reality. We present a broad overview of prototypical applications of synthetic data in the financial sector and in particular provide richer details for a few select ones. These cover a wide variety of data modalities including tabular, time-series, event-series, and unstructured arising from both markets and retail financial applications. Since finance is a highly regulated industry, synthetic data is a potential approach for dealing with issues related to privacy, fairness, and explainability. Various metrics are utilized in evaluating the quality and effectiveness of our approaches in these applications. We conclude with open directions in synthetic data in the context of the financial domain.

Design patterns provide a systematic way to convey solutions to recurring modeling challenges. This paper introduces design patterns for hybrid modeling, an approach that combines modeling based on first principles with data-driven modeling techniques. While both approaches have complementary advantages there are often multiple ways to combine them into a hybrid model, and the appropriate solution will depend on the problem at hand. In this paper, we provide four base patterns that can serve as blueprints for combining data-driven components with domain knowledge into a hybrid approach. In addition, we also present two composition patterns that govern the combination of the base patterns into more complex hybrid models. Each design pattern is illustrated by typical use cases from application areas such as climate modeling, engineering, and physics.

Recent papers have demonstrated the possibility of energy-based text generation by adapting gradient-based sampling algorithms, a paradigm of MCMC algorithms that promises fast convergence. However, as we show in this paper, previous attempts on this approach to text generation all fail to sample correctly from the target language model distributions. To address this limitation, we consider the problem of designing text samplers that are faithful, meaning that they have the target text distribution as its limiting distribution. We propose several faithful gradient-based sampling algorithms to sample from the target energy-based text distribution correctly, and study their theoretical properties. Through experiments on various forms of text generation, we demonstrate that faithful samplers are able to generate more fluent text while adhering to the control objectives better.