Standard metrics of performance of classifiers, such as accuracy and sensitivity, do not reveal the trust or confidence in the predicted labels of data. While other metrics such as the computed probability of a label or the signed distance from a hyperplane can act as a trust measure, these are subjected to heuristic thresholds. This paper presents a convex optimization-based supervised classifier that sequentially partitions a dataset into several ellipsoids, where each ellipsoid contains nearly all points of the same label. By stating classification rules based on this partitioning, Bayes' formula is then applied to calculate a trust score to a label assigned to a test datapoint determined from these rules. The proposed Sequential Ellipsoidal Partitioning Classifier (SEP-C) exposes dataset irregularities, such as degree of overlap, without requiring a separate exploratory data analysis. The rules of classification, which are free of hyperparameters, are also not affected by class-imbalance, the underlying data distribution, or number of features. SEP-C does not require the use of non-linear kernels when the dataset is not linearly separable. The performance, and comparison with other methods, of SEP-C is demonstrated on the XOR-problem, circle dataset, and other open-source datasets.

In this paper, we consider the task of clustering a set of individual time series while modeling each cluster, that is, model-based time series clustering. The task requires a parametric model with sufficient flexibility to describe the dynamics in various time series. To address this problem, we propose a novel model-based time series clustering method with mixtures of linear Gaussian state space models, which have high flexibility. The proposed method uses a new expectation-maximization algorithm for the mixture model to estimate the model parameters, and determines the number of clusters using the Bayesian information criterion. Experiments on a simulated dataset demonstrate the effectiveness of the method in clustering, parameter estimation, and model selection. The method is applied to real datasets commonly used to evaluate time series clustering methods. Results showed that the proposed method produces clustering results that are as accurate or more accurate than those obtained using previous methods.

LU-Net is a simple and fast architecture for invertible neural networks (INN) that is based on the factorization of quadratic weight matrices $\mathsf{A=LU}$, where $\mathsf{L}$ is a lower triangular matrix with ones on the diagonal and $\mathsf{U}$ an upper triangular matrix. Instead of learning a fully occupied matrix $\mathsf{A}$, we learn $\mathsf{L}$ and $\mathsf{U}$ separately. If combined with an invertible activation function, such layers can easily be inverted whenever the diagonal entries of $\mathsf{U}$ are different from zero. Also, the computation of the determinant of the Jacobian matrix of such layers is cheap. Consequently, the LU architecture allows for cheap computation of the likelihood via the change of variables formula and can be trained according to the maximum likelihood principle. In our numerical experiments, we test the LU-net architecture as generative model on several academic datasets. We also provide a detailed comparison with conventional invertible neural networks in terms of performance, training as well as run time.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

Determining the most informative features for predicting the overall survival of patients diagnosed with high-grade gastroenteropancreatic neuroendocrine neoplasms is crucial to improve individual treatment plans for patients, as well as the biological understanding of the disease. Recently developed ensemble feature selectors like the Repeated Elastic Net Technique for Feature Selection (RENT) and the User-Guided Bayesian Framework for Feature Selection (UBayFS) allow the user to identify such features in datasets with low sample sizes. While RENT is purely data-driven, UBayFS is capable of integrating expert knowledge a priori in the feature selection process. In this work we compare both feature selectors on a dataset comprising of 63 patients and 134 features from multiple sources, including basic patient characteristics, baseline blood values, tumor histology, imaging, and treatment information. Our experiments involve data-driven and expert-driven setups, as well as combinations of both. We use findings from clinical literature as a source of expert knowledge. Our results demonstrate that both feature selectors allow accurate predictions, and that expert knowledge has a stabilizing effect on the feature set, while the impact on predictive performance is limited. The features WHO Performance Status, Albumin, Platelets, Ki-67, Tumor Morphology, Total MTV, Total TLG, and SUVmax are the most stable and predictive features in our study.

Economic issues, such as inflation, energy costs, taxes, and interest rates, are a constant presence in our daily lives and have been exacerbated by global events such as pandemics, environmental disasters, and wars. A sustained history of financial crises reveals significant weaknesses and vulnerabilities in the foundations of modern economies. Another significant issue currently is people quitting their jobs in large numbers. Moreover, many organizations have a diverse workforce comprising multiple generations posing new challenges. Transformative approaches in economics and labour markets are needed to protect our societies, economies, and planet. In this work, we use big data and machine learning methods to discover multi-perspective parameters for multi-generational labour markets. The parameters for the academic perspective are discovered using 35,000 article abstracts from the Web of Science for the period 1958-2022 and for the professionals' perspective using 57,000 LinkedIn posts from 2022. We discover a total of 28 parameters and categorised them into 5 macro-parameters, Learning & Skills, Employment Sectors, Consumer Industries, Learning & Employment Issues, and Generations-specific Issues. A complete machine learning software tool is developed for data-driven parameter discovery. A variety of quantitative and visualisation methods are applied and multiple taxonomies are extracted to explore multi-generational labour markets. A knowledge structure and literature review of multi-generational labour markets using over 100 research articles is provided. It is expected that this work will enhance the theory and practice of AI-based methods for knowledge discovery and system parameter discovery to develop autonomous capabilities and systems and promote novel approaches to labour economics and markets, leading to the development of sustainable societies and economies.

Trustworthy classifiers are essential to the adoption of machine learning predictions in many real-world settings. The predicted probability of possible outcomes can inform high-stakes decision making, particularly when assessing the expected value of alternative decisions or the risk of bad outcomes. These decisions require well-calibrated probabilities, not just the correct prediction of the most likely class. Black-box classifier calibration methods can improve the reliability of a classifier's output without requiring retraining. However, these methods are unable to detect subpopulations where calibration could also improve prediction accuracy. Such subpopulations are said to exhibit "hidden heterogeneity" (HH), because the original classifier did not detect them. This paper proposes a quantitative measure for HH. It also introduces two similarity-weighted calibration methods that can address HH by adapting locally to each test item: SWC weights the calibration set by similarity to the test item, and SWC-HH explicitly incorporates hidden heterogeneity to filter the calibration set. Experiments show that the improvements in calibration achieved by similarity-based calibration methods correlate with the amount of HH present and, given sufficient calibration data, generally exceed calibration achieved by global methods. HH can therefore serve as a useful diagnostic tool for identifying when local calibration methods would be beneficial.

Neuroscientific studies aim to find an accurate and reliable brain Effective Connectome (EC). Although current EC discovery methods have contributed to our understanding of brain organization, their performances are severely constrained by the short sample size and poor temporal resolution of fMRI data, and high dimensionality of the brain connectome. By leveraging the DTI data as prior knowledge, we introduce two Bayesian causal discovery frameworks -- the Bayesian GOLEM (BGOLEM) and Bayesian FGES (BFGES) methods -- that offer significantly more accurate and reliable ECs and address the shortcomings of the existing causal discovery methods in discovering ECs based on only fMRI data. Through a series of simulation studies on synthetic and hybrid (DTI of the Human Connectome Project (HCP) subjects and synthetic fMRI) data, we demonstrate the effectiveness of the proposed methods in discovering EC. To numerically assess the improvement in the accuracy of ECs with our method on empirical data, we first introduce the Pseudo False Discovery Rate (PFDR) as a new computational accuracy metric for causal discovery in the brain. We show that our Bayesian methods achieve higher accuracy than traditional methods on HCP data. Additionally, we measure the reliability of discovered ECs using the Rogers-Tanimoto index for test-retest data and show that our Bayesian methods provide significantly more reproducible ECs than traditional methods. Overall, our study's numerical and graphical results highlight the potential for these frameworks to advance our understanding of brain function and organization significantly.

We investigate the benefit of treating all the parameters in a Bayesian neural network stochastically and find compelling theoretical and empirical evidence that this standard construction may be unnecessary. To this end, we prove that expressive predictive distributions require only small amounts of stochasticity. In particular, partially stochastic networks with only $n$ stochastic biases are universal probabilistic predictors for $n$-dimensional predictive problems. In empirical investigations, we find no systematic benefit of full stochasticity across four different inference modalities and eight datasets; partially stochastic networks can match and sometimes even outperform fully stochastic networks, despite their reduced memory costs.

Although much of the success of Deep Learning builds on learning good representations, a rigorous method to evaluate their quality is lacking. In this paper, we treat the evaluation of representations as a model selection problem and propose to use the Minimum Description Length (MDL) principle to devise an evaluation metric. Contrary to the established practice of limiting the capacity of the readout model, we design a hybrid discrete and continuous-valued model space for the readout models and employ a switching strategy to combine their predictions. The MDL score takes model complexity, as well as data efficiency into account. As a result, the most appropriate model for the specific task and representation will be chosen, making it a unified measure for comparison. The proposed metric can be efficiently computed with an online method and we present results for pre-trained vision encoders of various architectures (ResNet and ViT) and objective functions (supervised and self-supervised) on a range of downstream tasks. We compare our methods with accuracy-based approaches and show that the latter are inconsistent when multiple readout models are used. Finally, we discuss important properties revealed by our evaluations such as model scaling, preferred readout model, and data efficiency.