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The efficacy of interpolating via Variably Scaled Kernels (VSKs) is known to be dependent on the definition of a proper scaling function, but no numerical recipes to construct it are available. Previous works suggest that such a function should mimic the target one, but no theoretical evidence is provided. This paper fills both the gaps: it proves that a scaling function reflecting the target one may lead to enhanced approximation accuracy, and it provides a user-independent tool for learning the scaling function by means of Discontinuous Neural Networks ({\delta}NN), i.e., NNs able to deal with possible discontinuities. Numerical evidence supports our claims, as it shows that the key features of the target function can be clearly recovered in the learned scaling function.

Recently, machine and deep learning (ML/DL) algorithms have been increasingly adopted in many software systems. Due to their inductive nature, ensuring the quality of these systems remains a significant challenge for the research community. Unlike traditional software built deductively by writing explicit rules, ML/DL systems infer rules from training data. Recent research in ML/DL quality assurance has adapted concepts from traditional software testing, such as mutation testing, to improve reliability. However, it is unclear if these proposed testing techniques are adopted in practice, or if new testing strategies have emerged from real-world ML deployments. There is little empirical evidence about the testing strategies. To fill this gap, we perform the first fine-grained empirical study on ML testing in the wild to identify the ML properties being tested, the testing strategies, and their implementation throughout the ML workflow. We conducted a mixed-methods study to understand ML software testing practices. We analyzed test files and cases from 11 open-source ML/DL projects on GitHub. Using open coding, we manually examined the testing strategies, tested ML properties, and implemented testing methods to understand their practical application in building and releasing ML/DL software systems. Our findings reveal several key insights: 1.) The most common testing strategies, accounting for less than 40%, are Grey-box and White-box methods, such as Negative Testing, Oracle Approximation and Statistical Testing. 2.) A wide range of 17 ML properties are tested, out of which only 20% to 30% are frequently tested, including Consistency, Correctness}, and Efficiency. 3.) Bias and Fairness is more tested in Recommendation, while Security & Privacy is tested in Computer Vision (CV) systems, Application Platforms, and Natural Language Processing (NLP) systems.

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this success, we introduce 3DReact, a geometric deep learning model to predict reaction properties from three-dimensional structures of reactants and products. We demonstrate that the invariant version of the model is sufficient for existing reaction datasets. We illustrate its competitive performance on the prediction of activation barriers on the GDB7-22-TS, Cyclo-23-TS and Proparg-21-TS datasets in different atom-mapping regimes. We show that, compared to existing models for reaction property prediction, 3DReact offers a flexible framework that exploits atom-mapping information, if available, as well as geometries of reactants and products (in an invariant or equivariant fashion). Accordingly, it performs systematically well across different datasets, atom-mapping regimes, as well as both interpolation and extrapolation tasks.

Multi-agent reinforcement learning (MARL) studies crucial principles that are applicable to a variety of fields, including wireless networking and autonomous driving. We propose a photonic-based decision-making algorithm to address one of the most fundamental problems in MARL, called the competitive multi-armed bandit (CMAB) problem. Our numerical simulations demonstrate that chaotic oscillations and cluster synchronization of optically coupled lasers, along with our proposed decentralized coupling adjustment, efficiently balance exploration and exploitation while facilitating cooperative decision-making without explicitly sharing information among agents. Our study demonstrates how decentralized reinforcement learning can be achieved by exploiting complex physical processes controlled by simple algorithms.

We present exact non-Gaussian joint likelihoods for auto- and cross-correlation functions on arbitrarily masked spherical Gaussian random fields. Our considerations apply to spin-0 as well as spin-2 fields but are demonstrated here for the spin-2 weak-lensing correlation function. We motivate that this likelihood cannot be Gaussian and show how it can nevertheless be calculated exactly for any mask geometry and on a curved sky, as well as jointly for different angular-separation bins and redshift-bin combinations. Splitting our calculation into a large- and small-scale part, we apply a computationally efficient approximation for the small scales that does not alter the overall non-Gaussian likelihood shape. To compare our exact likelihoods to correlation-function sampling distributions, we simulated a large number of weak-lensing maps, including shape noise, and find excellent agreement for one-dimensional as well as two-dimensional distributions. Furthermore, we compare the exact likelihood to the widely employed Gaussian likelihood and find significant levels of skewness at angular separations $\gtrsim 1^{\circ}$ such that the mode of the exact distributions is shifted away from the mean towards lower values of the correlation function. We find that the assumption of a Gaussian random field for the weak-lensing field is well valid at these angular separations. Considering the skewness of the non-Gaussian likelihood, we evaluate its impact on the posterior constraints on $S_8$. On a simplified weak-lensing-survey setup with an area of $10 \ 000 \ \mathrm{deg}^2$, we find that the posterior mean of $S_8$ is up to $2\%$ higher when using the non-Gaussian likelihood, a shift comparable to the precision of current stage-III surveys.

Incorporating prior knowledge into pre-trained language models has proven to be effective for knowledge-driven NLP tasks, such as entity typing and relation extraction. Current pre-training procedures usually inject external knowledge into models by using knowledge masking, knowledge fusion and knowledge replacement. However, factual information contained in the input sentences have not been fully mined, and the external knowledge for injecting have not been strictly checked. As a result, the context information cannot be fully exploited and extra noise will be introduced or the amount of knowledge injected is limited. To address these issues, we propose MLRIP, which modifies the knowledge masking strategies proposed by ERNIE-Baidu, and introduce a two-stage entity replacement strategy. Extensive experiments with comprehensive analyses illustrate the superiority of MLRIP over BERT-based models in military knowledge-driven NLP tasks.

This dissertation studies a fundamental open challenge in deep learning theory: why do deep networks generalize well even while being overparameterized, unregularized and fitting the training data to zero error? In the first part of the thesis, we will empirically study how training deep networks via stochastic gradient descent implicitly controls the networks' capacity. Subsequently, to show how this leads to better generalization, we will derive {\em data-dependent} {\em uniform-convergence-based} generalization bounds with improved dependencies on the parameter count. Uniform convergence has in fact been the most widely used tool in deep learning literature, thanks to its simplicity and generality. Given its popularity, in this thesis, we will also take a step back to identify the fundamental limits of uniform convergence as a tool to explain generalization. In particular, we will show that in some example overparameterized settings, {\em any} uniform convergence bound will provide only a vacuous generalization bound. With this realization in mind, in the last part of the thesis, we will change course and introduce an {\em empirical} technique to estimate generalization using unlabeled data. Our technique does not rely on any notion of uniform-convergece-based complexity and is remarkably precise. We will theoretically show why our technique enjoys such precision. We will conclude by discussing how future work could explore novel ways to incorporate distributional assumptions in generalization bounds (such as in the form of unlabeled data) and explore other tools to derive bounds, perhaps by modifying uniform convergence or by developing completely new tools altogether.

Artificial neural networks thrive in solving the classification problem for a particular rigid task, acquiring knowledge through generalized learning behaviour from a distinct training phase. The resulting network resembles a static entity of knowledge, with endeavours to extend this knowledge without targeting the original task resulting in a catastrophic forgetting. Continual learning shifts this paradigm towards networks that can continually accumulate knowledge over different tasks without the need to retrain from scratch. We focus on task incremental classification, where tasks arrive sequentially and are delineated by clear boundaries. Our main contributions concern 1) a taxonomy and extensive overview of the state-of-the-art, 2) a novel framework to continually determine the stability-plasticity trade-off of the continual learner, 3) a comprehensive experimental comparison of 11 state-of-the-art continual learning methods and 4 baselines. We empirically scrutinize method strengths and weaknesses on three benchmarks, considering Tiny Imagenet and large-scale unbalanced iNaturalist and a sequence of recognition datasets. We study the influence of model capacity, weight decay and dropout regularization, and the order in which the tasks are presented, and qualitatively compare methods in terms of required memory, computation time, and storage.

The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.

Deep learning constitutes a recent, modern technique for image processing and data analysis, with promising results and large potential. As deep learning has been successfully applied in various domains, it has recently entered also the domain of agriculture. In this paper, we perform a survey of 40 research efforts that employ deep learning techniques, applied to various agricultural and food production challenges. We examine the particular agricultural problems under study, the specific models and frameworks employed, the sources, nature and pre-processing of data used, and the overall performance achieved according to the metrics used at each work under study. Moreover, we study comparisons of deep learning with other existing popular techniques, in respect to differences in classification or regression performance. Our findings indicate that deep learning provides high accuracy, outperforming existing commonly used image processing techniques.