Sequential design of real and computer experiments via Gaussian Process (GP) models has proven useful for parsimonious, goal-oriented data acquisition purposes. In this work, we focus on acquisition strategies for a GP model that needs to be accurate within a predefined range of the response of interest. Such an approach is useful in various fields including synthetic chemistry, where finding molecules with particular properties is essential for developing useful materials and effective medications. GP modeling and sequential design of experiments have been successfully applied to a plethora of domains, including molecule research. Our main contribution here is to use the threshold-weighted Continuous Ranked Probability Score (CRPS) as a basic building block for acquisition functions employed within sequential design. We study pointwise and integral criteria relying on two different weighting measures and benchmark them against competitors, demonstrating improved performance with respect to considered goals. The resulting acquisition strategies are applicable to a wide range of fields and pave the way to further developing sequential design relying on scoring rules.

The problem of the priors is well known: it concerns the challenge of identifying norms that govern one's prior credences. I argue that a key to addressing this problem lies in considering what I call the problem of the posteriors -- the challenge of identifying norms that directly govern one's posterior credences, which then induce constraints on the priors via the diachronic requirement of conditionalization. This forward-looking approach can be summarized as: Think ahead, work backward. Although this idea can be traced to Freedman (1963), Carnap (1963), and Shimony (1970), it has received little attention in philosophy. In this paper, I initiate a systematic defense of forward-looking Bayesianism, addressing potential objections from more traditional views (both subjectivist and objectivist) and arguing for its advantages. In particular, I develop a specific approach to forward-looking Bayesianism -- one that treats the convergence of posterior credences to the truth as a fundamental rather than derived normative requirement. This approach, called convergentist Bayesianism, is argued to be crucial for a Bayesian foundation of Ockham's razor and related inference methods in statistics and machine learning.

Cognition swiftly breaks high-dimensional sensory streams into familiar parts and uncovers their relations. Why do structures emerge, and how do they enable learning, generalization, and prediction? What computational principles underlie this core aspect of perception and intelligence? A sensory stream, simplified, is a one-dimensional sequence. In learning such sequences, we naturally segment them into parts -- a process known as chunking. In the first project, I investigated factors influencing chunking in a serial reaction time task and showed that humans adapt to underlying chunks while balancing speed and accuracy. Building on this, I developed models that learn chunks and parse sequences chunk by chunk. Normatively, I proposed chunking as a rational strategy for discovering recurring patterns and nested hierarchies, enabling efficient sequence factorization. Learned chunks serve as reusable primitives for transfer, composition, and mental simulation -- letting the model compose the new from the known. I demonstrated this model's ability to learn hierarchies in single and multi-dimensional sequences and highlighted its utility for unsupervised pattern discovery. The second part moves from concrete to abstract sequences. I taxonomized abstract motifs and examined their role in sequence memory. Behavioral evidence suggests that humans exploit pattern redundancies for compression and transfer. I proposed a non-parametric hierarchical variable model that learns both chunks and abstract variables, uncovering invariant symbolic patterns. I showed its similarity to human learning and compared it to large language models. Taken together, this thesis suggests that chunking and abstraction as simple computational principles enable structured knowledge acquisition in hierarchically organized sequences, from simple to complex, concrete to abstract.

NeuralODE is one example for generative machine learning based on the push forward of a simple source measure with a bijective mapping, which in the case of NeuralODE is given by the flow of a ordinary differential equation. Using Liouville's formula, the log-density of the push forward measure is easy to compute and thus NeuralODE can be trained based on the maximum Likelihood method such that the Kulback-Leibler divergence between the push forward through the flow map and the target measure generating the data becomes small. In this work, we give a detailed account on the consistency of Maximum Likelihood based empirical risk minimization for a generic class of target measures. In contrast to prior work, we do not only consider the statistical learning theory, but also give a detailed numerical analysis of the NeuralODE algorithm based on the 2nd order Runge-Kutta (RK) time integration. Using the universal approximation theory for deep ReQU networks, the stability and convergence rated for the RK scheme as well as metric entropy and concentration inequalities, we are able to prove that NeuralODE is a probably approximately correct (PAC) learning algorithm.

This article proposes numerically robust algorithms for Gaussian state estimation with singular observation noise. Our approach combines a series of basis changes with Bayes' rule, transforming the singular estimation problem into a nonsingular one with reduced state dimension. In addition to ensuring low runtime and numerical stability, our proposal facilitates marginal-likelihood computations and Gauss-Markov representations of the posterior process. We analyse the proposed method's computational savings and numerical robustness and validate our findings in a series of simulations.

Heterogeneous tabular data poses unique challenges in generative modelling due to its fundamentally different underlying data structure compared to homogeneous modalities, such as images and text. Although previous research has sought to adapt the successes of generative modelling in homogeneous modalities to the tabular domain, defining an effective generator for tabular data remains an open problem. One major reason is that the evaluation criteria inherited from other modalities often fail to adequately assess whether tabular generative models effectively capture or utilise the unique structural information encoded in tabular data. In this paper, we carefully examine the limitations of the prevailing evaluation framework and introduce $\textbf{TabStruct}$, a novel evaluation benchmark that positions structural fidelity as a core evaluation dimension. Specifically, TabStruct evaluates the alignment of causal structures in real and synthetic data, providing a direct measure of how effectively tabular generative models learn the structure of tabular data. Through extensive experiments using generators from eight categories on seven datasets with expert-validated causal graphical structures, we show that structural fidelity offers a task-independent, domain-agnostic evaluation dimension. Our findings highlight the importance of tabular data structure and offer practical guidance for developing more effective and robust tabular generative models. Code is available at https://github.com/SilenceX12138/TabStruct.

Knowledge of the force time history of a structure is essential to assess its behaviour, ensure safety and maintain reliability. However, direct measurement of external forces is often challenging due to sensor limitations, unknown force characteristics, or inaccessible load points. This paper presents an efficient dynamic load reconstruction method using physics-informed Gaussian processes (GP) based on frequency-sparse Fourier basis functions. The GP's covariance matrices are built using the description of the system dynamics, and the model is trained using structural response measurements. This provides support and interpretability to the machine learning model, in contrast to purely data-driven methods. In addition, the model filters out irrelevant components in the Fourier basis function by leveraging the sparsity of structural responses in the frequency domain, thereby reducing computational complexity during optimization. The trained model for structural responses is then integrated with the differential equation for a harmonic oscillator, creating a probabilistic dynamic load model that predicts load patterns without requiring force data during training. The model's effectiveness is validated through two case studies: a numerical model of a wind-excited 76-story building and an experiment using a physical scale model of the Lilleb{\ae}lt Bridge in Denmark, excited by a servo motor. For both cases, validation of the reconstructed forces is provided using comparison metrics for several signal properties. The developed model holds potential for applications in structural health monitoring, damage prognosis, and load model validation.

In this work, we introduce Virology-Informed Neural Networks (VINNs), a powerful tool for capturing the intricate dynamics of viral infection when data of some compartments of the model are not available. VINNs, an extension of the widely known Physics-Informed Neural Networks (PINNs), offer an alternative approach to traditional numerical methods for solving system of differential equations. We apply this VINN technique on a recently proposed hepatitis B virus (HBV) infection dynamics model to predict the transmission of the infection within the liver more accurately. This model consists of four compartments, namely uninfected and infected hepatocytes, rcDNA-containing capsids, and free viruses, along with the consideration of capsid recycling. Leveraging the power of VINNs, we study the impacts of variations in parameter range, experimental noise, data variability, network architecture, and learning rate in this work. In order to demonstrate the robustness and effectiveness of VINNs, we employ this approach on the data collected from nine HBV-infceted chimpanzees, and it is observed that VINNs can effectively estimate the model parameters. VINNs reliably capture the dynamics of infection spread and accurately predict their future progression using real-world data. Furthermore, VINNs efficiently identify the most influential parameters in HBV dynamics based solely on experimental data from the capsid component. It is also expected that this framework can be extended beyond viral dynamics, providing a powerful tool for uncovering hidden patterns and complex interactions across various scientific and engineering domains.

In this paper, we address the problem of human trajectory forecasting, which aims to predict the inherently multi-modal future movements of humans based on their past trajectories and other contextual cues. We propose a novel motion prediction conditional flow matching model, termed MoFlow, to predict K-shot future trajectories for all agents in a given scene. We design a novel flow matching loss function that not only ensures at least one of the $K$ sets of future trajectories is accurate but also encourages all $K$ sets of future trajectories to be diverse and plausible. Furthermore, by leveraging the implicit maximum likelihood estimation (IMLE), we propose a novel distillation method for flow models that only requires samples from the teacher model. Extensive experiments on the real-world datasets, including SportVU NBA games, ETH-UCY, and SDD, demonstrate that both our teacher flow model and the IMLE-distilled student model achieve state-of-the-art performance. These models can generate diverse trajectories that are physically and socially plausible. Moreover, our one-step student model is $\textbf{100}$ times faster than the teacher flow model during sampling. The code, model, and data are available at our project page: https://moflow-imle.github.io

Probabilistic reasoning is a key aspect of both human and artificial intelligence that allows for handling uncertainty and ambiguity in decision-making. In this paper, we introduce a novel numerical reasoning task under uncertainty, focusing on estimating the k-anonymity of user-generated documents containing privacy-sensitive information. We propose BRANCH, which uses LLMs to factorize a joint probability distribution to estimate the k-value-the size of the population matching the given information-by modeling individual pieces of textual information as random variables. The probability of each factor occurring within a population is estimated using standalone LLMs or retrieval-augmented generation systems, and these probabilities are combined into a final k-value. Our experiments show that this method successfully estimates the correct k-value 67% of the time, an 11% increase compared to GPT-4o chain-of-thought reasoning. Additionally, we leverage LLM uncertainty to develop prediction intervals for k-anonymity, which include the correct value in nearly 92% of cases.