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Rate-distortion theory-based outlier detection builds upon the rationale that a good data compression will encode outliers with unique symbols. Based on this rationale, we propose Cluster Purging, which is an extension of clustering-based outlier detection. This extension allows one to assess the representivity of clusterings, and to find data that are best represented by individual unique clusters. We propose two efficient algorithms for performing Cluster Purging, one being parameter-free, while the other algorithm has a parameter that controls representivity estimations, allowing it to be tuned in supervised setups. In an experimental evaluation, we show that Cluster Purging improves upon outliers detected from raw clusterings, and that Cluster Purging competes strongly against state-of-the-art alternatives.

Digital product passports (DPPs) are an emerging technology and are considered as enablers of sustainable and circular value chains as they support sustainable product management (SPM) by gathering and containing product life cycle data. However, some life cycle data are considered sensitive by stakeholders, resulting in a reluctance to share such data. This contribution provides a concept illustrating how data science and machine learning approaches enable electric vehicle battery (EVB) value chain stakeholders to carry out confidentiality-preserving data exchange via a DPP. This, in turn, can support overcoming data sharing reluctances, consequently facilitating sustainability data management on a DPP for an EVB. The concept development comprised a literature review to identify data needs for sustainable EVB management, data management challenges, and potential data science approaches for data management support. Furthermore, three explorative focus group workshops and follow-up consultations with data scientists were conducted to discuss identified data sciences approaches. This work complements the emerging literature on digitalization and SPM by exploring the specific potential of data science, and machine learning approaches enabling sustainability data management and reducing data sharing reluctance. Furthermore, practical relevance is given, as this concept may provide practitioners with new impulses regarding DPP development and implementation.

We review the current literature concerned with information plane (IP) analyses of neural network (NN) classifiers. While the underlying information bottleneck theory and the claim that information-theoretic compression is causally linked to generalization are plausible, empirical evidence was found to be both supporting and conflicting. We review this evidence together with a detailed analysis of how the respective information quantities were estimated. Our survey suggests that compression visualized in IPs is not necessarily information-theoretic but is rather often compatible with geometric compression of the latent representations. This insight gives the IP a renewed justification. Aside from this, we shed light on the problem of estimating mutual information in deterministic NNs and its consequences. Specifically, we argue that, even in feedforward NNs, the data processing inequality needs not to hold for estimates of mutual information. Similarly, while a fitting phase, in which the mutual information is between the latent representation and the target increases, is necessary (but not sufficient) for good classification performance, depending on the specifics of mutual information estimation, such a fitting phase needs to not be visible in the IP.

In this work, we investigate the use of three information-theoretic quantities—entropy, mutual information with the class variable, and a class selectivity measure based on Kullback–Leibler (KL) divergence—to understand and study the behavior of already trained fully connected feedforward neural networks (NNs). We analyze the connection between these information-theoretic quantities and classification performance on the test set by cumulatively ablating neurons in networks trained on MNIST, FashionMNIST, and CIFAR-10. Our results parallel those recently published by Morcos et al., indicating that class selectivity is not a good indicator for classification performance. However, looking at individual layers separately, both mutual information and class selectivity are positively correlated with classification performance, at least for networks with ReLU activation functions. We provide explanations for this phenomenon and conclude that it is ill-advised to compare the proposed information-theoretic quantities across layers. Furthermore, we show that cumulative ablation of neurons with ascending or descending information-theoretic quantities can be used to formulate hypotheses regarding the joint behavior of multiple neurons, such as redundancy and synergy, with comparably low computational cost. We also draw connections to the information bottleneck theory for NNs.

Most engineering domains abound with models derived from first principles that have beenproven to be effective for decades. These models are not only a valuable source of knowledge, but they also form the basis of simulations. The recent trend of digitization has complemented these models with data in all forms and variants, such as process monitoring time series, measured material characteristics, and stored production parameters. Theory-inspired machine learning combines the available models and data, reaping the benefits of established knowledge and the capabilities of modern, data-driven approaches. Compared to purely physics- or purely data-driven models, the models resulting from theory-inspired machine learning are often more accurate and less complex, extrapolate better, or allow faster model training or inference. In this short survey, we introduce and discuss several prominent approaches to theory-inspired machine learning and show how they were applied in the fields of welding, joining, additive manufacturing, and metal forming.

We propose a semi-supervised generative model, SeGMA, which learns a joint probability distribution of data and their classes and is implemented in a typical Wasserstein autoencoder framework. We choose a mixture of Gaussians as a target distribution in latent space, which provides a natural splitting of data into clusters. To connect Gaussian components with correct classes, we use a small amount of labeled data and a Gaussian classifier induced by the target distribution. SeGMA is optimized efficiently due to the use of the Cramer–Wold distance as a maximum mean discrepancy penalty, which yields a closed-form expression for a mixture of spherical Gaussian components and, thus, obviates the need of sampling. While SeGMA preserves all properties of its semi-supervised predecessors and achieves at least as good generative performance on standard benchmark data sets, it presents additional features: 1) interpolation between any pair of points in the latent space produces realistically looking samples; 2) combining the interpolation property with disentangling of class and style information, SeGMA is able to perform continuous style transfer from one class to another; and 3) it is possible to change the intensity of class characteristics in a data point by moving the latent representation of the data point away from specific Gaussian components.

Artificial Neural Networks (ANNs) have emerged as a powerful tool in combustion simulations to replace memory-intensive tabulation of integrated chemical kinetics. Complex reaction mechanisms, however, present a challenge for standard ANN approaches as modeling multiple species typically suffers from inaccurate predictions on minor species. This paper presents a novel ANN approach which can be applied on complex reaction mechanisms in tabular data form, and only involves training a single ANN for a complete reaction mechanism. The approach incorporates a network architecture that automatically conserves mass and employs a particular loss weighting based on species depletion. Both modifications are used to improve the overall ANN performance and individual prediction accuracies, especially for minor species mass fractions. To validate its effectiveness, the approach is compared to standard ANNs in terms of performance and ANN complexity. Four distinct reaction mechanisms (H2, C7H16, C12H26, OME34) are used as a test cases, and results demonstrate that considerable improvements can be achieved by applying both modifications.

A lumping of a Markov chain is a coordinatewise projection of the chain. We characterise the entropy rate preservation of a lumping of an aperiodic and irreducible Markov chain on a finite state space by the random growth rate of the cardinality of the realisable preimage of a finite-length trajectory of the lumped chain and by the information needed to reconstruct original trajectories from their lumped images. Both are purely combinatorial criteria, depending only on the transition graph of the Markov chain and the lumping function. A lumping is strongly k-lumpable, if and only if the lumped process is a kth-order Markov chain for each starting distribution of the original Markov chain. We characterise strong k-lumpability via tightness of stationary entropic bounds. In the sparse setting, we give sufficient conditions on the lumping to both preserve the entropy rate and be strongly k-lumpable.