Learning from ambiguous labels is a long-standing problem in practical machine learning applications. The purpose of \emph{partial label learning} (PLL) is to identify the ground-truth label from a set of candidate labels associated with a given instance. Inspired by the remarkable performance of diffusion models in various generation tasks, this paper explores their potential to denoise ambiguous labels through the reverse denoising process. Therefore, this paper reformulates the label disambiguation problem from the perspective of generative models, where labels are generated by iteratively refining initial random guesses. This perspective enables the diffusion model to learn how label information is generated stochastically. By modeling the generation uncertainty, we can use the maximum likelihood estimate of the label for classification inference. However, such ambiguous labels lead to a mismatch between instance and label, which reduces the quality of generated data. To address this issue, this paper proposes a \emph{diffusion disambiguation model for PLL} (DDMP), which first uses the potential complementary information between instances and labels to construct pseudo-clean labels for initial diffusion training. Furthermore, a transition-aware matrix is introduced to estimate the potential ground-truth labels, which are dynamically updated during the diffusion generation. During training, the ground-truth label is progressively refined, improving the classifier. Experiments show the advantage of the DDMP and its suitability for PLL.

With the growing demand for novel materials, machine learning-driven inverse design methods face significant challenges in reconciling the high-dimensional materials composition space with limited experimental data. Existing approaches suffer from two major limitations: (I) machine learning models often lack reliability in high-dimensional spaces, leading to prediction biases during the design process; (II) these models fail to effectively incorporate domain expert knowledge, limiting their capacity to support knowledge-guided inverse design. To address these challenges, we introduce AIMatDesign, a reinforcement learning framework that addresses these limitations by augmenting experimental data using difference-based algorithms to build a trusted experience pool, accelerating model convergence. To enhance model reliability, an automated refinement strategy guided by large language models (LLMs) dynamically corrects prediction inconsistencies, reinforcing alignment between reward signals and state value functions. Additionally, a knowledge-based reward function leverages expert domain rules to improve stability and efficiency during training. Our experiments demonstrate that AIMatDesign significantly surpasses traditional machine learning and reinforcement learning methods in discovery efficiency, convergence speed, and success rates. Among the numerous candidates proposed by AIMatDesign, experimental synthesis of representative Zr-based alloys yielded a top-performing BMG with 1.7GPa yield strength and 10.2\% elongation, closely matching predictions. Moreover, the framework accurately captured the trend of yield strength variation with composition, demonstrating its reliability and potential for closed-loop materials discovery.

Bayesian decision theory advocates the Bayes classifier as the optimal approach for minimizing the risk in machine learning problems. Current deep learning algorithms usually solve for the optimal classifier by \emph{implicitly} estimating the posterior probabilities, \emph{e.g.}, by minimizing the Softmax cross-entropy loss. This simple methodology has been proven effective for meticulously balanced academic benchmark datasets. However, it is not applicable to the long-tailed data distributions in the real world, where it leads to the gradient imbalance issue and fails to ensure the Bayes optimal decision rule. To address these challenges, this paper presents a novel approach (BAPE) that provides a more precise theoretical estimation of the data distributions by \emph{explicitly} modeling the parameters of the posterior probabilities and solving them with point estimation. Consequently, our method directly learns the Bayes classifier without gradient descent based on Bayes' theorem, simultaneously alleviating the gradient imbalance and ensuring the Bayes optimal decision rule. Furthermore, we propose a straightforward yet effective \emph{distribution adjustment} technique. This method enables the Bayes classifier trained from the long-tailed training set to effectively adapt to the test data distribution with an arbitrary imbalance factor, thereby enhancing performance without incurring additional computational costs. In addition, we demonstrate the gains of our method are orthogonal to existing learning approaches for long-tailed scenarios, as they are mostly designed under the principle of \emph{implicitly} estimating the posterior probabilities. Extensive empirical evaluations on CIFAR-10-LT, CIFAR-100-LT, ImageNet-LT, and iNaturalist demonstrate that our method significantly improves the generalization performance of popular deep networks, despite its simplicity.

We introduce BayesL, a novel logical framework for specifying, querying, and verifying the behaviour of Bayesian networks (BNs). BayesL (pronounced "Basil") is a structured language that allows for the creation of queries over BNs. It facilitates versatile reasoning concerning causal and evidence-based relationships, and permits comprehensive what-if scenario evaluations without the need for manual modifications to the model.

In this paper, we propose a unifying message-passing framework for training spiking neural networks (SNNs) using Expectation-Propagation. Our gradient-free method is capable of learning the marginal distributions of network parameters and simultaneously marginalizes nuisance parameters, such as the outputs of hidden layers. This framework allows for the first time, training of discrete and continuous weights, for deterministic and stochastic spiking networks, using batches of training samples. Although its convergence is not ensured, the algorithm converges in practice faster than gradient-based methods, without requiring a large number of passes through the training data. The classification and regression results presented pave the way for new efficient training methods for deep Bayesian networks.

We present `GL-LowPopArt`, a novel Catoni-style estimator for generalized low-rank trace regression. Building on `LowPopArt` (Jang et al., 2024), it employs a two-stage approach: nuclear norm regularization followed by matrix Catoni estimation. We establish state-of-the-art estimation error bounds, surpassing existing guarantees (Fan et al., 2019; Kang et al., 2022), and reveal a novel experimental design objective, $\mathrm{GL}(π)$. The key technical challenge is controlling bias from the nonlinear inverse link function, which we address by our two-stage approach. We prove a *local* minimax lower bound, showing that our `GL-LowPopArt` enjoys instance-wise optimality up to the condition number of the ground-truth Hessian. Applications include generalized linear matrix completion, where `GL-LowPopArt` achieves a state-of-the-art Frobenius error guarantee, and **bilinear dueling bandits**, a novel setting inspired by general preference learning (Zhang et al., 2024). Our analysis of a `GL-LowPopArt`-based explore-then-commit algorithm reveals a new, potentially interesting problem-dependent quantity, along with improved Borda regret bound than vectorization (Wu et al., 2024).

Machine Learning surrogates have been developed to accelerate solving systems dynamics of complex processes in different science and engineering applications. To faithfully capture governing systems dynamics, these methods rely on large training datasets, hence restricting their applicability in real-world problems. In this work, we propose BayPOD-AL, an active learning framework based on an uncertainty-aware Bayesian proper orthogonal decomposition (POD) approach, which aims to effectively learn reduced-order models from high-fidelity full-order models representing complex systems. Experimental results on predicting the temperature evolution over a rod demonstrate BayPOD-AL's effectiveness in suggesting the informative data and reducing computational cost related to constructing a training dataset compared to other uncertainty-guided active learning strategies. Furthermore, we demonstrate BayPOD-AL's generalizability and efficiency by evaluating its performance on a dataset of higher temporal resolution than the training dataset.

Scientific information expresses human understanding of nature. This knowledge is largely disseminated in different forms of text, including scientific papers, news articles, and discourse among people on social media. While important for accelerating our pursuit of knowledge, not all scientific text is faithful to the underlying science. As the volume of this text has burgeoned online in recent years, it has become a problem of societal importance to be able to identify the faithfulness of a given piece of scientific text automatically. This thesis is concerned with the cultivation of datasets, methods, and tools for machine understanding of scientific language, in order to analyze and understand science communication at scale. To arrive at this, I present several contributions in three areas of natural language processing and machine learning: automatic fact checking, learning with limited data, and scientific text processing. These contributions include new methods and resources for identifying check-worthy claims, adversarial claim generation, multi-source domain adaptation, learning from crowd-sourced labels, cite-worthiness detection, zero-shot scientific fact checking, detecting exaggerated scientific claims, and modeling degrees of information change in science communication. Critically, I demonstrate how the research outputs of this thesis are useful for effectively learning from limited amounts of scientific text in order to identify misinformative scientific statements and generate new insights into the science communication process

Distinguishing cause and effect from bivariate observational data is a foundational problem in many disciplines, but challenging without additional assumptions. Additive noise models (ANMs) are widely used to enable sample-efficient bivariate causal discovery. However, conventional ANM-based methods fail when unobserved mediators corrupt the causal relationship between variables. This paper makes three key contributions: first, we rigorously characterize why standard ANM approaches break down in the presence of unmeasured mediators. Second, we demonstrate that prior solutions for hidden mediation are brittle in finite sample settings, limiting their practical utility. To address these gaps, we propose Bivariate Denoising Diffusion (BiDD) for causal discovery, a method designed to handle latent noise introduced by unmeasured mediators. Unlike prior methods that infer directionality through mean squared error loss comparisons, our approach introduces a novel independence test statistic: during the noising and denoising processes for each variable, we condition on the other variable as input and evaluate the independence of the predicted noise relative to this input. We prove asymptotic consistency of BiDD under the ANM, and conjecture that it performs well under hidden mediation. Experiments on synthetic and real-world data demonstrate consistent performance, outperforming existing methods in mediator-corrupted settings while maintaining strong performance in mediator-free settings.

Generative models have gained significant attention for their ability to produce realistic synthetic data that supplements the quantity of real-world datasets. While recent studies show performance improvements in wireless sensing tasks by incorporating all synthetic data into training sets, the quality of synthetic data remains unpredictable and the resulting performance gains are not guaranteed. To address this gap, we propose tractable and generalizable metrics to quantify quality attributes of synthetic data - affinity and diversity. Our assessment reveals prevalent affinity limitation in current wireless synthetic data, leading to mislabeled data and degraded task performance. We attribute the quality limitation to generative models' lack of awareness of untrained conditions and domain-specific processing. To mitigate these issues, we introduce SynCheck, a quality-guided synthetic data utilization scheme that refines synthetic data quality during task model training. Our evaluation demonstrates that SynCheck consistently outperforms quality-oblivious utilization of synthetic data, and achieves 4.3% performance improvement even when the previous utilization degrades performance by 13.4%.