Numerous studies have compared machine learning (ML) and discrete choice models (DCMs) in predicting travel demand. However, these studies often lack generalizability as they compare models deterministically without considering contextual variations. To address this limitation, our study develops an empirical benchmark by designing a tournament model, thus efficiently summarizing a large number of experiments, quantifying the randomness in model comparisons, and using formal statistical tests to differentiate between the model and contextual effects. This benchmark study compares two large-scale data sources: a database compiled from literature review summarizing 136 experiments from 35 studies, and our own experiment data, encompassing a total of 6,970 experiments from 105 models and 12 model families. This benchmark study yields two key findings. Firstly, many ML models, particularly the ensemble methods and deep learning, statistically outperform the DCM family (i.e., multinomial, nested, and mixed logit models). However, this study also highlights the crucial role of the contextual factors (i.e., data sources, inputs and choice categories), which can explain models' predictive performance more effectively than the differences in model types alone. Model performance varies significantly with data sources, improving with larger sample sizes and lower dimensional alternative sets. After controlling all the model and contextual factors, significant randomness still remains, implying inherent uncertainty in such model comparisons. Overall, we suggest that future researchers shift more focus from context-specific model comparisons towards examining model transferability across contexts and characterizing the inherent uncertainty in ML, thus creating more robust and generalizable next-generation travel demand models.

Solar irradiance clustering can enhance solar power capacity planning and help improve forecasting models by identifying similar irradiance patterns influenced by seasonal and weather changes. In this study, we adopt an efficient two-level clustering approach to automatically identify seasons using the clear sky irradiance in first level and subsequently to identify daily cloud level as clear, cloudy and partly cloudy within each season in second level. In the second level of clustering, three methods are compared, namely, Daily Irradiance Index (DII or $\beta$), Euclidean Distance (ED), and Dynamic Time Warping (DTW) distance. The DII is computed as the ratio of time integral of measured irradiance to time integral of the clear sky irradiance. The identified clusters were compared quantitatively using established clustering metrics and qualitatively by comparing the mean irradiance profiles. The results clearly establish the superiority of the $\beta$-based clustering approach as the leader, setting a new benchmark for solar irradiance clustering studies. Moreover, $\beta$-based clustering remains effective even for annual data unlike the time-series methods which suffer significant performance degradation. Interestingly, contrary to expectations, ED-based clustering outperforms the more compute-intensive DTW distance-based clustering. The method has been rigorously validated using data from two distinct US locations, demonstrating robust scalability for larger datasets and potential applicability for other locations.

Counterfactuals have been recognized as an effective approach to explain classifier decisions. Nevertheless, they have not yet been considered in the context of clustering. In this work, we propose the use of counterfactuals to explain clustering solutions. First, we present a general definition for counterfactuals for model-based clustering that includes plausibility and feasibility constraints. Then we consider the counterfactual generation problem for k-means and Gaussian clustering assuming Euclidean distance. Our approach takes as input the factual, the target cluster, a binary mask indicating actionable or immutable features and a plausibility factor specifying how far from the cluster boundary the counterfactual should be placed. In the k-means clustering case, analytical mathematical formulas are presented for computing the optimal solution, while in the Gaussian clustering case (assuming full, diagonal, or spherical covariances) our method requires the numerical solution of a nonlinear equation with a single parameter only. We demonstrate the advantages of our approach through illustrative examples and quantitative experimental comparisons.

Nesterov's accelerated gradient method (NAG) marks a pivotal advancement in gradient-based optimization, achieving faster convergence compared to the vanilla gradient descent method for convex functions. However, its algorithmic complexity when applied to strongly convex functions remains unknown, as noted in the comprehensive review by Chambolle and Pock [2016]. This issue, aside from the critical step size, was addressed by Li et al. [2024b], with the monotonic case further explored by Fu and Shi [2024]. In this paper, we introduce a family of controllable momentum coefficients for forward-backward accelerated methods, focusing on the critical step size $s=1/L$. Unlike traditional linear forms, the proposed momentum coefficients follow an $\alpha$-th power structure, where the parameter $r$ is adaptively tuned to $\alpha$. Using a Lyapunov function specifically designed for $\alpha$, we establish a controllable $O\left(1/k^{2\alpha} \right)$ convergence rate for the NAG-$\alpha$ method, provided that $r > 2\alpha$. At the critical step size, NAG-$\alpha$ achieves an inverse polynomial convergence rate of arbitrary degree by adjusting $r$ according to $\alpha > 0$. We further simplify the Lyapunov function by expressing it in terms of the iterative sequences $x_k$ and $y_k$, eliminating the need for phase-space representations. This simplification enables us to extend the controllable $O \left(1/k^{2\alpha} \right)$ rate to the monotonic variant, M-NAG-$\alpha$, thereby enhancing optimization efficiency. Finally, by leveraging the fundamental inequality for composite functions, we extended the controllable $O\left(1/k^{2\alpha} \right)$ rate to proximal algorithms, including the fast iterative shrinkage-thresholding algorithm (FISTA-$\alpha$) and its monotonic counterpart (M-FISTA-$\alpha$).

The double descent phenomenon challenges traditional statistical learning theory by revealing scenarios where larger models do not necessarily lead to reduced performance on unseen data. While this counterintuitive behavior has been observed in a variety of classical machine learning models, particularly modern neural network architectures, it remains elusive within the context of quantum machine learning. In this work, we analytically demonstrate that quantum learning models can exhibit double descent behavior by drawing on insights from linear regression and random matrix theory. Additionally, our numerical experiments on quantum kernel methods across different real-world datasets and system sizes further confirm the existence of a test error peak, a characteristic feature of double descent. Our findings provide evidence that quantum models can operate in the modern, overparameterized regime without experiencing overfitting, thereby opening pathways to improved learning performance beyond traditional statistical learning theory.

This habilitation thesis is cumulative and, therefore, is collecting and connecting research that I (together with several co-authors) have conducted over the last few years. Thus, the absolute core of the work is formed by the ten publications listed on page 5 under the name Contributions 1 to 10. The references to the complete versions of these articles are also found in this list, making them as easily accessible as possible for readers wishing to dive deep into the different research projects. The chapters following this thesis, namely Parts A to C and the concluding remarks, serve to place the articles in a larger scientific context, to (briefly) explain their respective content on a less formal level, and to highlight some interesting perspectives for future research in their respective contexts. Naturally, therefore, the following presentation has neither the level of detail nor the formal rigor that can (hopefully) be found in the papers. The purpose of the following text is to provide the reader an easy and high-level access to this interesting and important research field as a whole, thereby, advertising it to a broader audience.

Finite mixtures are a broad class of models useful in scenarios where observed data is generated by multiple distinct processes but without explicit information about the responsible process for each data point. Estimating Bayesian mixture models is computationally challenging due to issues such as high-dimensional posterior inference and label switching. Furthermore, traditional methods such as MCMC are applicable only if the likelihoods for each mixture component are analytically tractable. Amortized Bayesian Inference (ABI) is a simulation-based framework for estimating Bayesian models using generative neural networks. This allows the fitting of models without explicit likelihoods, and provides fast inference. ABI is therefore an attractive framework for estimating mixture models. This paper introduces a novel extension of ABI tailored to mixture models. We factorize the posterior into a distribution of the parameters and a distribution of (categorical) mixture indicators, which allows us to use a combination of generative neural networks for parameter inference, and classification networks for mixture membership identification. The proposed framework accommodates both independent and dependent mixture models, enabling filtering and smoothing. We validate and demonstrate our approach through synthetic and real-world datasets.

The practical success of deep learning has led to the discovery of several surprising phenomena. One of these phenomena, that has spurred intense theoretical research, is ``benign overfitting'': deep neural networks seem to generalize well in the over-parametrized regime even though the networks show a perfect fit to noisy training data. It is now known that benign overfitting also occurs in various classical statistical models. For linear maximum margin classifiers, benign overfitting has been established theoretically in a class of mixture models with very strong assumptions on the covariate distribution. However, even in this simple setting, many questions remain open. For instance, most of the existing literature focuses on the noiseless case where all true class labels are observed without errors, whereas the more interesting noisy case remains poorly understood. We provide a comprehensive study of benign overfitting for linear maximum margin classifiers. We discover a phase transition in test error bounds for the noisy model which was previously unknown and provide some geometric intuition behind it. We further considerably relax the required covariate assumptions in both, the noisy and noiseless case. Our results demonstrate that benign overfitting of maximum margin classifiers holds in a much wider range of scenarios than was previously known and provide new insights into the underlying mechanisms.

The covariance matrix is a foundation in numerous statistical and machine-learning applications such as Principle Component Analysis, Correlation Heatmap, etc. However, missing values within datasets present a formidable obstacle to accurately estimating this matrix. While imputation methods offer one avenue for addressing this challenge, they often entail a trade-off between computational efficiency and estimation accuracy. Consequently, attention has shifted towards direct parameter estimation, given its precision and reduced computational burden. In this paper, we propose Direct Parameter Estimation for Randomly Missing Data with Categorical Features (DPERC), an efficient approach for direct parameter estimation tailored to mixed data that contains missing values within continuous features. Our method is motivated by leveraging information from categorical features, which can significantly enhance covariance matrix estimation for continuous features. Our approach effectively harnesses the information embedded within mixed data structures. Through comprehensive evaluations of diverse datasets, we demonstrate the competitive performance of DPERC compared to various contemporary techniques. In addition, we also show by experiments that DPERC is a valuable tool for visualizing the correlation heatmap.

Marked temporal point processes (MTPPs) have been shown to be extremely effective in modeling continuous time event sequences (CTESs). In this work, we present adversarial attacks designed specifically for MTPP models. A key criterion for a good adversarial attack is its imperceptibility. For objects such as images or text, this is often achieved by bounding perturbation in some fixed $L_p$ norm-ball. However, similarly minimizing distance norms between two CTESs in the context of MTPPs is challenging due to their sequential nature and varying time-scales and lengths. We address this challenge by first permuting the events and then incorporating the additive noise to the arrival timestamps. However, the worst case optimization of such adversarial attacks is a hard combinatorial problem, requiring exploration across a permutation space that is factorially large in the length of the input sequence. As a result, we propose a novel differentiable scheme PERMTPP using which we can perform adversarial attacks by learning to minimize the likelihood, while minimizing the distance between two CTESs. Our experiments on four real-world datasets demonstrate the offensive and defensive capabilities, and lower inference times of PERMTPP.