Graduate School of Information Science and Technology Osaka University Osaka, Japan thanasutives@ai.sanken.osaka-u.ac.jp Ken-ichi Fukui SANKEN (The Institute of Scientific and Industrial Research) Osaka University Osaka, Japan fukui@ai.sanken.osaka-u.ac.jp The uncertainty-penalized information criterion (UBIC) has been proposed as a new model-selection criterion for data-driven partial differential equation (PDE) discovery. In this paper, we show that using the UBIC is equivalent to employing the conventional BIC to a set of overparameterized models derived from the potential regression models of different complexity measures. The result indicates that the asymptotic property of the UBIC and BIC holds indifferently.

In engineering, accurately modeling nonlinear dynamic systems from data contaminated by noise is both essential and complex. Established Sequential Monte Carlo (SMC) methods, used for the Bayesian identification of these systems, facilitate the quantification of uncertainty in the parameter identification process. A significant challenge in this context is the numerical integration of continuous-time ordinary differential equations (ODEs), crucial for aligning theoretical models with discretely sampled data. This integration introduces additional numerical uncertainty, a factor that is often over looked. To address this issue, the field of probabilistic numerics combines numerical methods, such as numerical integration, with probabilistic modeling to offer a more comprehensive analysis of total uncertainty. By retaining the accuracy of classical deterministic methods, these probabilistic approaches offer a deeper understanding of the uncertainty inherent in the inference process. This paper demonstrates the application of a probabilistic numerical method for solving ODEs in the joint parameter-state identification of nonlinear dynamic systems. The presented approach efficiently identifies latent states and system parameters from noisy measurements. Simultaneously incorporating probabilistic solutions to the ODE in the identification challenge. The methodology's primary advantage lies in its capability to produce posterior distributions over system parameters, thereby representing the inherent uncertainties in both the data and the identification process.

Surrogate models provide a quick-to-evaluate approximation to complex computational models and are essential for multi-query problems like design optimisation. The inputs of current computational models are usually high-dimensional and uncertain. We consider Bayesian inference for constructing statistical surrogates with input uncertainties and intrinsic dimensionality reduction. The surrogates are trained by fitting to data from prevalent deterministic computational models. The assumed prior probability density of the surrogate is a Gaussian process. We determine the respective posterior probability density and parameters of the posited statistical model using variational Bayes. The non-Gaussian posterior is approximated by a simpler trial density with free variational parameters and the discrepancy between them is measured using the Kullback-Leibler (KL) divergence. We employ the stochastic gradient method to compute the variational parameters and other statistical model parameters by minimising the KL divergence. We demonstrate the accuracy and versatility of the proposed reduced dimension variational Gaussian process (RDVGP) surrogate on illustrative and robust structural optimisation problems with cost functions depending on a weighted sum of the mean and standard deviation of model outputs.

In this paper, we explore the optimization of metal recycling with a focus on real-time differentiation between alloys of copper and aluminium. Spectral data, obtained through Prompt Gamma Neutron Activation Analysis (PGNAA), is utilized for classification. The study compares data from two detectors, cerium bromide (CeBr$_{3}$) and high purity germanium (HPGe), considering their energy resolution and sensitivity. We test various data generation, preprocessing, and classification methods, with Maximum Likelihood Classifier (MLC) and Conditional Variational Autoencoder (CVAE) yielding the best results. The study also highlights the impact of different detector types on classification accuracy, with CeBr$_{3}$ excelling in short measurement times and HPGe performing better in longer durations. The findings suggest the importance of selecting the appropriate detector and methodology based on specific application requirements.

Graphical models, including Graph Neural Networks (GNNs) and Probabilistic Graphical Models (PGMs), have demonstrated their exceptional capabilities across numerous fields. These models necessitate effective uncertainty quantification to ensure reliable decision-making amid the challenges posed by model training discrepancies and unpredictable testing scenarios. This survey examines recent works that address uncertainty quantification within the model architectures, training, and inference of GNNs and PGMs. We aim to provide an overview of the current landscape of uncertainty in graphical models by organizing the recent methods into uncertainty representation and handling. By summarizing state-of-the-art methods, this survey seeks to deepen the understanding of uncertainty quantification in graphical models, thereby increasing their effectiveness and safety in critical applications.

We consider a variant of online binary classification where a learner sequentially assigns labels ($0$ or $1$) to items with unknown true class. If, but only if, the learner chooses label $1$ they immediately observe the true label of the item. The learner faces a trade-off between short-term classification accuracy and long-term information gain. This problem has previously been studied under the name of the `apple tasting' problem. We revisit this problem as a partial monitoring problem with side information, and focus on the case where item features are linked to true classes via a logistic regression model. Our principal contribution is a study of the performance of Thompson Sampling (TS) for this problem. Using recently developed information-theoretic tools, we show that TS achieves a Bayesian regret bound of an improved order to previous approaches. Further, we experimentally verify that efficient approximations to TS and Information Directed Sampling via P\'{o}lya-Gamma augmentation have superior empirical performance to existing methods.

Automotive insurers increasingly have access to telematic information via black-box recorders installed in the insured vehicle, and wish to identify undesirable behaviour which may signify increased risk or uninsured activities. However, identification of such behaviour with machine learning is non-trivial, and results are far from perfect, requiring human investigation to verify suspected cases. An appropriately formed priority score, generated by automated analysis of GPS data, allows underwriters to make more efficient use of their time, improving detection of the behaviour under investigation. An example of such behaviour is the use of a privately insured vehicle for commercial purposes, such as delivering meals and parcels. We first make use of trip GPS and accelerometer data, augmented by geospatial information, to train an imperfect classifier for delivery driving on a per-trip basis. We make use of a mixture of Beta-Binomial distributions to model the propensity of a policyholder to undertake trips which result in a positive classification as being drawn from either a rare high-scoring or common low-scoring group, and learn the parameters of this model using MCMC. This model provides us with a posterior probability that any policyholder will be a regular generator of automated alerts given any number of trips and alerts. This posterior probability is converted to a priority score, which was used to select the most valuable candidates for manual investigation. Testing over a 1-year period ranked policyholders by likelihood of commercial driving activity on a weekly basis. The top 0.9% have been reviewed at least once by the underwriters at the time of writing, and of those 99.4% have been confirmed as correctly identified, showing the approach has achieved a significant improvement in efficiency of human resource allocation compared to manual searching.

Counterfactual Explanations (CEs) have emerged as a major paradigm in explainable AI research, providing recourse recommendations for users affected by the decisions of machine learning models. However, when slight changes occur in the parameters of the underlying model, CEs found by existing methods often become invalid for the updated models. The literature lacks a way to certify deterministic robustness guarantees for CEs under model changes, in that existing methods to improve CEs' robustness are heuristic, and the robustness performances are evaluated empirically using only a limited number of retrained models. To bridge this gap, we propose a novel interval abstraction technique for parametric machine learning models, which allows us to obtain provable robustness guarantees of CEs under the possibly infinite set of plausible model changes $\Delta$. We formalise our robustness notion as the $\Delta$-robustness for CEs, in both binary and multi-class classification settings. We formulate procedures to verify $\Delta$-robustness based on Mixed Integer Linear Programming, using which we further propose two algorithms to generate CEs that are $\Delta$-robust. In an extensive empirical study, we demonstrate how our approach can be used in practice by discussing two strategies for determining the appropriate hyperparameter in our method, and we quantitatively benchmark the CEs generated by eleven methods, highlighting the effectiveness of our algorithms in finding robust CEs.

We present Bayesian Diffusion Models (BDM), a prediction algorithm that performs effective Bayesian inference by tightly coupling the top-down (prior) information with the bottom-up (data-driven) procedure via joint diffusion processes. We show the effectiveness of BDM on the 3D shape reconstruction task. Compared to prototypical deep learning data-driven approaches trained on paired (supervised) data-labels (e.g. image-point clouds) datasets, our BDM brings in rich prior information from standalone labels (e.g. point clouds) to improve the bottom-up 3D reconstruction. As opposed to the standard Bayesian frameworks where explicit prior and likelihood are required for the inference, BDM performs seamless information fusion via coupled diffusion processes with learned gradient computation networks. The specialty of our BDM lies in its capability to engage the active and effective information exchange and fusion of the top-down and bottom-up processes where each itself is a diffusion process. We demonstrate state-of-the-art results on both synthetic and real-world benchmarks for 3D shape reconstruction.

We propose a constraint-based algorithm, which automatically determines causal relevance thresholds, to infer causal networks from data. We call these topological thresholds. We present two methods for determining the threshold: the first seeks a set of edges that leaves no disconnected nodes in the network; the second seeks a causal large connected component in the data. We tested these methods both for discrete synthetic and real data, and compared the results with those obtained for the PC algorithm, which we took as the benchmark. We show that this novel algorithm is generally faster and more accurate than the PC algorithm. The algorithm for determining the thresholds requires choosing a measure of causality. We tested our methods for Fisher Correlations, commonly used in PC algorithm (for instance in \cite{kalisch2005}), and further proposed a discrete and asymmetric measure of causality, that we called Net Influence, which provided very good results when inferring causal networks from discrete data. This metric allows for inferring directionality of the edges in the process of applying the thresholds, speeding up the inference of causal DAGs.