On the Laplace Approximation as Model Selection Criterion for Gaussian Processes

Model selection aims to find the best model in terms of accuracy, interpretability or simplicity, preferably all at once. In this work, we focus on evaluating model performance of Gaussian process models, i.e. finding a metric that provides the best trade-off between all those criteria. While previous work considers metrics like the likelihood, AIC or dynamic nested sampling, they either lack performance or have significant runtime issues, which severely limits applicability. We address these challenges by introducing multiple metrics based on the Laplace approximation, where we overcome a severe inconsistency occuring during naive application of the Laplace approximation. Experiments show that our metrics are comparable in quality to the gold standard dynamic nested sampling without compromising for computational speed. Our model selection criteria allow significantly faster and high quality model selection of Gaussian process models.

Investigation of the Impact of Synthetic Training Data in the Industrial Application of Terminal Strip Object Detection

In industrial manufacturing, numerous tasks of visually inspecting or detecting specific objects exist that are currently performed manually or by classical image processing methods. Therefore, introducing recent deep learning models to industrial environments holds the potential to increase productivity and enable new applications. However, gathering and labeling sufficient data is often intractable, complicating the implementation of such projects. Hence, image synthesis methods are commonly used to generate synthetic training data from 3D models and annotate them automatically, although it results in a sim-to-real domain gap. In this paper, we investigate the sim-to-real generalization performance of standard object detectors on the complex industrial application of terminal strip object detection. Combining domain randomization and domain knowledge, we created an image synthesis pipeline for automatically generating the training data. Moreover, we manually annotated 300 real images of terminal strips for the evaluation. The results show the cruciality of the objects of interest to have the same scale in either domain. Nevertheless, under optimized scaling conditions, the sim-to-real performance difference in mean average precision amounts to 2.69 % for RetinaNet and 0.98 % for Faster R-CNN, qualifying this approach for industrial requirements.

Efficiently Computable Safety Bounds for Gaussian Processes in Active Learning

Active learning of physical systems must commonly respect practical safety constraints, which restricts the exploration of the design space. Gaussian Processes (GPs) and their calibrated uncertainty estimations are widely used for this purpose. In many technical applications the design space is explored via continuous trajectories, along which the safety needs to be assessed. This is particularly challenging for strict safety requirements in GP methods, as it employs computationally expensive Monte-Carlo sampling of high quantiles. We address these challenges by providing provable safety bounds based on the adaptively sampled median of the supremum of the posterior GP. Our method significantly reduces the number of samples required for estimating high safety probabilities, resulting in faster evaluation without sacrificing accuracy and exploration speed. The effectiveness of our safe active learning approach is demonstrated through extensive simulations and validated using a real-world engine example.

Interpretable Anomaly Detection in Cellular Networks by Learning Concepts in Variational Autoencoders

This paper addresses the challenges of detecting anomalies in cellular networks in an interpretable way and proposes a new approach using variational autoencoders (VAEs) that learn interpretable representations of the latent space for each Key Performance Indicator (KPI) in the dataset. This enables the detection of anomalies based on reconstruction loss and Z-scores. We ensure the interpretability of the anomalies via additional information centroids (c) using the K-means algorithm to enhance representation learning. We evaluate the performance of the model by analyzing patterns in the latent dimension for specific KPIs and thereby demonstrate the interpretability and anomalies. The proposed framework offers a faster and autonomous solution for detecting anomalies in cellular networks and showcases the potential of deep learning-based algorithms in handling big data.

Gaussian Process Priors for Systems of Linear Partial Differential Equations with Constant Coefficients

Partial differential equations (PDEs) are important tools to model physical systems, and including them into machine learning models is an important way of incorporating physical knowledge. Given any system of linear PDEs with constant coefficients, we propose a family of Gaussian process (GP) priors, which we call EPGP, such that all realizations are exact solutions of this system. We apply the Ehrenpreis-Palamodov fundamental principle, which works like a non-linear Fourier transform, to construct GP kernels mirroring standard spectral methods for GPs. Our approach can infer probable solutions of linear PDE systems from any data such as noisy measurements, or initial and boundary conditions. Constructing EPGP-priors is algorithmic, generally applicable, and comes with a sparse version (S-EPGP) that learns the relevant spectral frequencies and works better for big data sets. We demonstrate our approach on three families of systems of PDE, the heat equation, wave equation, and Maxwell's equations, where we improve upon the state of the art in computation time and precision, in some experiments by several orders of magnitude.

"Prompt-Gamma Neutron Activation Analysis (PGNAA)" Metal Spectral Classification using Deep Learning Method

There is a pressing market demand to minimize the test time of Prompt Gamma Neutron Activation Analysis (PGNAA) spectra measurement machine, so that it could function as an instant material analyzer, e.g. to classify waste samples instantaneously and determine the best recycling method based on the detected compositions of the testing sample. This article introduces a new development of the deep learning classification and contrive to reduce the test time for PGNAA machine. We propose both Random Sampling Methods and Class Activation Map (CAM) to generate "downsized" samples and train the CNN model continuously. Random Sampling Methods (RSM) aims to reduce the measuring time within a sample, and Class Activation Map (CAM) is for filtering out the less important energy range of the downsized samples. We shorten the overall PGNAA measuring time down to 2.5 seconds while ensuring the accuracy is around 96.88 % for our dataset with 12 different species of substances. Compared with classifying different species of materials, it requires more test time (sample count rate) for substances having the same elements to archive good accuracy. For example, the classification of copper alloys requires nearly 24 seconds test time to reach 98 % accuracy.

PGNAA Spectral Classification of Metal with Density Estimations

For environmental, sustainable economic and political reasons, recycling processes are becoming increasingly important, aiming at a much higher use of secondary raw materials. Currently, for the copper and aluminium industries, no method for the non-destructive online analysis of heterogeneous materials are available. The Promt Gamma Neutron Activation Analysis (PGNAA) has the potential to overcome this challenge. A difficulty when using PGNAA for real-time classification arises from the small amount of noisy data, due to short-term measurements. In this case, classical evaluation methods using detailed peak by peak analysis fail. Therefore, we propose to view spectral data as probability distributions. Then, we can classify material using maximum log-likelihood with respect to kernel density estimation and use discrete sampling to optimize hyperparameters. For measurements of pure aluminium alloys we achieve near perfect classification of aluminium alloys under 0.25 second.

Constraining Gaussian Processes to Systems of Linear Ordinary Differential Equations

Data in many applications follows systems of Ordinary Differential Equations (ODEs). This paper presents a novel algorithmic and symbolic construction for covariance functions of Gaussian Processes (GPs) with realizations strictly following a system of linear homogeneous ODEs with constant coefficients, which we call LODE-GPs. Introducing this strong inductive bias into a GP improves modelling of such data. Using smith normal form algorithms, a symbolic technique, we overcome two current restrictions in the state of the art: (1) the need for certain uniqueness conditions in the set of solutions, typically assumed in classical ODE solvers and their probabilistic counterparts, and (2) the restriction to controllable systems, typically assumed when encoding differential equations in covariance functions. We show the effectiveness of LODE-GPs in a number of experiments, for example learning physically interpretable parameters by maximizing the likelihood.

Designing Robust Biotechnological Processes Regarding Variabilities using Multi-Objective Optimization Applied to a Biopharmaceutical Seed Train Design

Development and optimization of biopharmaceutical production processes with cell cultures is cost- and time-consuming and often performed rather empirically. Efficient optimization of multiple-objectives like process time, viable cell density, number of operating steps & cultivation scales, required medium, amount of product as well as product quality depicts a promising approach. This contribution presents a workflow which couples uncertainty-based upstream simulation and Bayes optimization using Gaussian processes. Its application is demonstrated in a simulation case study for a relevant industrial task in process development, the design of a robust cell culture expansion process (seed train), meaning that despite uncertainties and variabilities concerning cell growth, low variations of viable cell density during the seed train are obtained. Compared to a non-optimized reference seed train, the optimized process showed much lower deviation rates regarding viable cell densities (<~10% instead of 41.7%) using 5 or 4 shake flask scales and seed train duration could be reduced by 56 h from 576 h to 520 h. Overall, it is shown that applying Bayes optimization allows for optimization of a multi-objective optimization function with several optimizable input variables and under a considerable amount of constraints with a low computational effort. This approach provides the potential to be used in form of a decision tool, e.g. for the choice of an optimal and robust seed train design or for further optimization tasks within process development.

On boundary conditions parametrized by analytic functions

Computer algebra can answer various questions about partial differential equations using symbolic algorithms. However, the inclusion of data into equations is rare in computer algebra. Therefore, recently, computer algebra models have been combined with Gaussian processes, a regression model in machine learning, to describe the behavior of certain differential equations under data. While it was possible to describe polynomial boundary conditions in this context, we extend these models to analytic boundary conditions. Additionally, we describe the necessary algorithms for Gr\"obner and Janet bases of Weyl algebras with certain analytic coefficients. Using these algorithms, we provide examples of divergence-free flow in domains bounded by analytic functions and adapted to observations.