IoT has a significant role in the smart campus. This paper presents a detailed description of the Smart Campus dataset based on LoRaWAN. LoRaWAN is an emerging technology that enables serving hundreds of IoT devices. First, we describe the LoRa network that connects the devices to the server. Afterward, we analyze the missing transmissions and propose a k-nearest neighbor solution to handle the missing values. Then, we predict future readings using a long short-term memory (LSTM). Finally, as one example application, we build a deep neural network to predict the number of people inside a room based on the selected sensor's readings. Our results show that our model achieves an accuracy of $95 \: \%$ in predicting the number of people. Moreover, the dataset is openly available and described in detail, which is opportunity for exploration of other features and applications.

Graphs are ubiquitous in nature and can therefore serve as models for many practical but also theoretical problems. For this purpose, they can be defined as many different types which suitably reflect the individual contexts of the represented problem. To address cutting-edge problems based on graph data, the research field of Graph Neural Networks (GNNs) has emerged. Despite the field's youth and the speed at which new models are developed, many recent surveys have been published to keep track of them. Nevertheless, it has not yet been gathered which GNN can process what kind of graph types. In this survey, we give a detailed overview of already existing GNNs and, unlike previous surveys, categorize them according to their ability to handle different graph types and properties. We consider GNNs operating on static and dynamic graphs of different structural constitutions, with or without node or edge attributes. Moreover, we distinguish between GNN models for discrete-time or continuous-time dynamic graphs and group the models according to their architecture. We find that there are still graph types that are not or only rarely covered by existing GNN models. We point out where models are missing and give potential reasons for their absence.

Abstract: We employ unsupervised machine learning to enhance the accuracy of our recently presented scaling method for wave confinement analysis [1]. We employ the standard k-means++ algorithm as well as our own model-based algorithm. We investigate cluster validity indices as a means to find the correct number of confinement dimensionalities to be used as an input to the clustering algorithms. Subsequently, we analyze the performance of the two clustering algorithms when compared to the direct application of the scaling method without clustering. We find that the clustering approach provides more physically meaningful results, but may struggle with identifying the correct set of confinement dimensionalities. We conclude that the most accurate outcome is obtained by first applying the direct scaling to find the correct set of confinement dimensionalities and subsequently employing clustering to refine the results. Moreover, our model-based algorithm outperforms the standard k-means++ clustering. 1. Introduction Completely controlling wave propagation in periodic media is a key challenge that is essential for a large variety of applications [2-16]. An especially interesting type of control is wave confinement achieved by introducing disorder and functional defects into an otherwise periodic medium [17-20]. The interference of waves in such an altered structure may result in a strong concentration of the energy density inside a small sub-volume of the medium. Wave confinement has been investigated for different types of waves and in various settings, e.g., classical mechanics [21], photonics [10, 11, 22-24], solid state physics [25-29], or magnonics [30, 31]. Its applications include sensors, controlled spontaneous emission, and enhanced interactions between hybrid wave-types such as sound and light [32-40].

This paper explores how to identify a reduced order model (ROM) from a physical system. A ROM captures an invariant subset of the observed dynamics. We find that there are four ways a physical system can be related to a mathematical model: invariant foliations, invariant manifolds, autoencoders and equation-free models. Identification of invariant manifolds and equation-free models require closed-loop manipulation of the system. Invariant foliations and autoencoders can also use off-line data. Only invariant foliations and invariant manifolds can identify ROMs, the rest identify complete models. Therefore, the common case of identifying a ROM from existing data can only be achieved using invariant foliations. Finding an invariant foliation requires approximating high-dimensional functions. For function approximation, we use polynomials with compressed tensor coefficients, whose complexity increases linearly with increasing dimensions. An invariant manifold can also be found as the fixed leaf of a foliation. This only requires us to resolve the foliation in a small neighbourhood of the invariant manifold, which greatly simplifies the process. Combining an invariant foliation with the corresponding invariant manifold provides an accurate ROM. We analyse the ROM in case of a focus type equilibrium, typical in mechanical systems. The nonlinear coordinate system defined by the invariant foliation or the invariant manifold distorts instantaneous frequencies and damping ratios, which we correct. Through examples we illustrate the calculation of invariant foliations and manifolds, and at the same time show that Koopman eigenfunctions and autoencoders fail to capture accurate ROMs under the same conditions.

Modern advanced manufacturing and advanced materials design often require searches of relatively high-dimensional process control parameter spaces for settings that result in optimal structure, property, and performance parameters. The mapping from the former to the latter must be determined from noisy experiments or from expensive simulations. We abstract this problem to a mathematical framework in which an unknown function from a control space to a design space must be ascertained by means of expensive noisy measurements, which locate optimal control settings generating desired design features within specified tolerances, with quantified uncertainty. We describe targeted adaptive design (TAD), a new algorithm that performs this sampling task efficiently. TAD creates a Gaussian process surrogate model of the unknown mapping at each iterative stage, proposing a new batch of control settings to sample experimentally and optimizing the updated log-predictive likelihood of the target design. TAD either stops upon locating a solution with uncertainties that fit inside the tolerance box or uses a measure of expected future information to determine that the search space has been exhausted with no solution. TAD thus embodies the exploration-exploitation tension in a manner that recalls, but is essentially different from, Bayesian optimization and optimal experimental design.

Despite tremendous progress over the past decade, deep learning methods generally fall short of human-level systematic generalization. It has been argued that explicitly capturing the underlying structure of data should allow connectionist systems to generalize in a more predictable and systematic manner. Indeed, evidence in humans suggests that interpreting the world in terms of symbol-like compositional entities may be crucial for intelligent behavior and high-level reasoning. Another common limitation of deep learning systems is that they require large amounts of training data, which can be expensive to obtain. In representation learning, large datasets are leveraged to learn generic data representations that may be useful for efficient learning of arbitrary downstream tasks. This thesis is about structured representation learning. We study methods that learn, with little or no supervision, representations of unstructured data that capture its hidden structure. In the first part of the thesis, we focus on representations that disentangle the explanatory factors of variation of the data. We scale up disentangled representation learning to a novel robotic dataset, and perform a systematic large-scale study on the role of pretrained representations for out-of-distribution generalization in downstream robotic tasks. The second part of this thesis focuses on object-centric representations, which capture the compositional structure of the input in terms of symbol-like entities, such as objects in visual scenes. Object-centric learning methods learn to form meaningful entities from unstructured input, enabling symbolic information processing on a connectionist substrate. In this study, we train a selection of methods on several common datasets, and investigate their usefulness for downstream tasks and their ability to generalize out of distribution.

In 2017, a research paper compared 18 Time Series Classification (TSC) algorithms on 85 datasets from the University of California, Riverside (UCR) archive. This study, commonly referred to as a `bake off', identified that only nine algorithms performed significantly better than the Dynamic Time Warping (DTW) and Rotation Forest benchmarks that were used. The study categorised each algorithm by the type of feature they extract from time series data, forming a taxonomy of five main algorithm types. This categorisation of algorithms alongside the provision of code and accessible results for reproducibility has helped fuel an increase in popularity of the TSC field. Over six years have passed since this bake off, the UCR archive has expanded to 112 datasets and there have been a large number of new algorithms proposed. We revisit the bake off, seeing how each of the proposed categories have advanced since the original publication, and evaluate the performance of newer algorithms against the previous best-of-category using an expanded UCR archive. We extend the taxonomy to include three new categories to reflect recent developments. Alongside the originally proposed distance, interval, shapelet, dictionary and hybrid based algorithms, we compare newer convolution and feature based algorithms as well as deep learning approaches. We introduce 30 classification datasets either recently donated to the archive or reformatted to the TSC format, and use these to further evaluate the best performing algorithm from each category. Overall, we find that two recently proposed algorithms, Hydra+MultiROCKET and HIVE-COTEv2, perform significantly better than other approaches on both the current and new TSC problems.

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer models, equipped with self-attention mechanisms, have exhibited superior performance in natural language processing. However, such methods have not been investigated in polymer sciences. Herein, we report TransPolymer, a Transformer-based language model for polymer property prediction. Our proposed polymer tokenizer with chemical awareness enables learning representations from polymer sequences. Rigorous experiments on ten polymer property prediction benchmarks demonstrate the superior performance of TransPolymer. Moreover, we show that TransPolymer benefits from pretraining on large unlabeled dataset via Masked Language Modeling. Experimental results further manifest the important role of self-attention in modeling polymer sequences. We highlight this model as a promising computational tool for promoting rational polymer design and understanding structure-property relationships from a data science view.

Reservoir computing, a recurrent neural network paradigm in which only the output layer is trained, has demonstrated remarkable performance on tasks such as prediction and control of nonlinear systems. Recently, it was demonstrated that adding time-shifts to the signals generated by a reservoir can provide large improvements in performance accuracy. In this work, we present a technique to choose the time-shifts by maximizing the rank of the reservoir matrix using a rank-revealing QR algorithm. This technique, which is not task dependent, does not require a model of the system, and therefore is directly applicable to analog hardware reservoir computers. We demonstrate our time-shift selection technique on two types of reservoir computer: one based on an opto-electronic oscillator and the traditional recurrent network with a $tanh$ activation function. We find that our technique provides improved accuracy over random time-shift selection in essentially all cases.

This study presents a systematic machine learning approach for creating efficient hybrid models and discovering sorption uptake models in non-linear advection-diffusion-sorption systems. It demonstrates an effective method to train these complex systems using gradient based optimizers, adjoint sensitivity analysis, and JIT-compiled vector Jacobian products, combined with spatial discretization and adaptive integrators. Sparse and symbolic regression were employed to identify missing functions in the artificial neural network. The robustness of the proposed method was tested on an in-silico data set of noisy breakthrough curve observations of fixed-bed adsorption, resulting in a well-fitted hybrid model. The study successfully reconstructed sorption uptake kinetics using sparse and symbolic regression, and accurately predicted breakthrough curves using identified polynomials, highlighting the potential of the proposed framework for discovering sorption kinetic law structures.