In this study, we propose Explainable Multimodal Machine Learning (EMML), which integrates the analysis of diverse data types (multimodal data) using factor analysis for feature extraction with Explainable AI (XAI), for carbon nanotube (CNT) fibers prepared from aqueous dispersions. This method is a powerful approach to elucidate the mechanisms governing material properties, where multi-stage fabrication conditions and multiscale structures have complex influences. Thus, in our case, this approach helps us understand how different processing steps and structures at various scales impact the final properties of CNT fibers. The analysis targeted structures ranging from the nanoscale to the macroscale, including aggregation size distributions of CNT dispersions and the effective length of CNTs. Furthermore, because some types of data were difficult to interpret using standard methods, challenging-to-interpret distribution data were analyzed using Negative Matrix Factorization (NMF) for extracting key features that determine the outcome. Contribution analysis with SHapley Additive exPlanations (SHAP) demonstrated that small, uniformly distributed aggregates are crucial for improving fracture strength, while CNTs with long effective lengths are significant factors for enhancing electrical conductivity. The analysis also identified thresholds and trends for these key factors to assist in defining the conditions needed to optimize CNT fiber properties. EMML is not limited to CNT fibers but can be applied to the design of other materials derived from nanomaterials, making it a useful tool for developing a wide range of advanced materials. This approach provides a foundation for advancing data-driven materials research.

Whole slide pathology image classification presents challenges due to gigapixel image sizes and limited annotation labels, hindering model generalization. This paper introduces a prompt learning method to adapt large vision-language models for few-shot pathology classification. We first extend the Prov-GigaPath vision foundation model, pre-trained on 1.3 billion pathology image tiles, into a vision-language model by adding adaptors and aligning it with medical text encoders via contrastive learning on 923K image-text pairs. The model is then used to extract visual features and text embeddings from few-shot annotations and fine-tunes with learnable prompt embeddings. Unlike prior methods that combine prompts with frozen features using prefix embeddings or self-attention, we propose multi-granular attention that compares interactions between learnable prompts with individual image patches and groups of them. This approach improves the model's ability to capture both fine-grained details and broader context, enhancing its recognition of complex patterns across sub-regions. To further improve accuracy, we leverage (unbalanced) optimal transport-based visual-text distance to secure model robustness by mitigating perturbations that might occur during the data augmentation process. Empirical experiments on lung, kidney, and breast pathology modalities validate the effectiveness of our approach; thereby, we surpass several of the latest competitors and consistently improve performance across diverse architectures, including CLIP, PLIP, and Prov-GigaPath integrated PLIP. We release our implementations and pre-trained models at this MGPATH.

The Transiting Exoplanet Survey Satellite (TESS) is surveying a large fraction of the sky, generating a vast database of photometric time series data that requires thorough analysis to identify exoplanetary transit signals. Automated learning approaches have been successfully applied to identify transit signals. However, most existing methods focus on the classification and validation of candidates, while few efforts have explored new techniques for the search of candidates. To search for new exoplanet transit candidates, we propose an approach to identify exoplanet transit signals without the need for phase folding or assuming periodicity in the transit signals, such as those observed in multi-transit light curves. To achieve this, we implement a new neural network inspired by Transformers to directly process Full Frame Image (FFI) light curves to detect exoplanet transits. Transformers, originally developed for natural language processing, have recently demonstrated significant success in capturing long-range dependencies compared to previous approaches focused on sequential data. This ability allows us to employ multi-head self-attention to identify exoplanet transit signals directly from the complete light curves, combined with background and centroid time series, without requiring prior transit parameters. The network is trained to learn characteristics of the transit signal, like the dip shape, which helps distinguish planetary transits from other variability sources. Our model successfully identified 214 new planetary system candidates, including 122 multi-transit light curves, 88 single-transit and 4 multi-planet systems from TESS sectors 1-26 with a radius > 0.27 $R_{\mathrm{Jupiter}}$, demonstrating its ability to detect transits regardless of their periodicity.

Restricted kernel machines (RKMs) have demonstrated a significant impact in enhancing generalization ability in the field of machine learning. Recent studies have introduced various methods within the RKM framework, combining kernel functions with the least squares support vector machine (LSSVM) in a manner similar to the energy function of restricted boltzmann machines (RBM), such that a better performance can be achieved. However, RKM's efficacy can be compromised by the presence of outliers and other forms of contamination within the dataset. These anomalies can skew the learning process, leading to less accurate and reliable outcomes. To address this critical issue and to ensure the robustness of the model, we propose the novel one-class RKM (OCRKM). In the framework of OCRKM, we employ an energy function akin to that of the RBM, which integrates both visible and hidden variables in a nonprobabilistic setting. The formulation of the proposed OCRKM facilitates the seamless integration of one-class classification method with the RKM, enhancing its capability to detect outliers and anomalies effectively. The proposed OCRKM model is evaluated over UCI benchmark datasets. Experimental findings and statistical analyses consistently emphasize the superior generalization capabilities of the proposed OCRKM model over baseline models across all scenarios.

Anomaly detection in time series is essential for industrial monitoring and environmental sensing, yet distinguishing anomalies from complex patterns remains challenging. Existing methods like the Anomaly Transformer and DCdetector have progressed, but they face limitations such as sensitivity to short-term contexts and inefficiency in noisy, non-stationary environments. To overcome these issues, we introduce MAAT, an improved architecture that enhances association discrepancy modeling and reconstruction quality. MAAT features Sparse Attention, efficiently capturing long-range dependencies by focusing on relevant time steps, thereby reducing computational redundancy. Additionally, a Mamba-Selective State Space Model is incorporated into the reconstruction module, utilizing a skip connection and Gated Attention to improve anomaly localization and detection performance. Extensive experiments show that MAAT significantly outperforms previous methods, achieving better anomaly distinguishability and generalization across various time series applications, setting a new standard for unsupervised time series anomaly detection in real-world scenarios.

Despite being a successful example of emerging capability, vision-language foundation models for low-shot vision classification have a limited ability to sufficiently generalize to the target data distribution due to sample poverty, leading to sensitivity to variations in the data. A popular mitigation strategy is finetuning over multiple datasets, but domain generalization is expensive when practiced in this manner. This work examines both covariate shift between pre-training data and the underspecified target data, and \textit{confidence misalignment}, where the model's prediction confidence amplified by the limited data availability. We propose \textit{Confidence-Calibrated Covariate Shift Correction ($C3SC$)}, a unified framework to mitigate both covariate shift and confidence misalignment. $C3SC$ leverages Fisher information penalty for covariate shift correction and confidence misalignment penalty (CMP) to lower confidence on misclassified examples. Experimental results across various vision and covariate shift datasets demonstrates that $C3SC$ significantly improves in calibration (ECE) by $5.82\%$ at maximum. $C3SC$ shows better robustness as well by showing $3.5\%$ improvement in accuracy metric on challenging covariate shift datasets, making $C3SC$ a promising solution for reliable real-world vision-language low-shot applications under distribution shift.

We propose a general and unifying framework for causal Imitation Learning (IL) with hidden confounders that subsumes several existing confounded IL settings from the literature. Our framework accounts for two types of hidden confounders: (a) those observed by the expert, which thus influence the expert's policy, and (b) confounding noise hidden to both the expert and the IL algorithm. For additional flexibility, we also introduce a confounding noise horizon and time-varying expert-observable hidden variables. We show that causal IL in our framework can be reduced to a set of Conditional Moment Restrictions (CMRs) by leveraging trajectory histories as instruments to learn a history-dependent policy. We propose DML-IL, a novel algorithm that uses instrumental variable regression to solve these CMRs and learn a policy. We provide a bound on the imitation gap for DML-IL, which recovers prior results as special cases. Empirical evaluation on a toy environment with continues state-action spaces and multiple Mujoco tasks demonstrate that DML-IL outperforms state-of-the-art causal IL algorithms.

Optimising probabilistic models is a well-studied field in statistics. However, its connection with the training of generative models remains largely under-explored. In this paper, we show that the evolution of time-varying generative models can be projected onto an exponential family manifold, naturally creating a link between the parameters of a generative model and those of a probabilistic model. We then train the generative model by moving its projection on the manifold according to the natural gradient descent scheme. This approach also allows us to approximate the natural gradient of the KL divergence efficiently without relying on MCMC for intractable models. Furthermore, we propose particle versions of the algorithm, which feature closed-form update rules for any parametric model within the exponential family. Through toy and real-world experiments, we validate the effectiveness of the proposed algorithms.

Monte Carlo (MC) methods are powerful tools for numerical inference and optimization widely employed in statistics, signal processing and machine learning Liu (2004); Robert and Casella (2004). They are mainly used for computing approximately the solution of definite integrals, and by extension, of differential equations (for this reason, MC schemes can be considered stochastic quadrature rules). Although exact analytical solutions to integrals are always desirable, such unicorns are rarely available, specially in real-world systems. Many applications inevitably require the approximation of intractable integrals. Specifically, Bayesian methods need the computation of expectations with respect to posterior probability density function (pdf) which, generally, are analytically intractable Gelman et al. (2013). The MC methods can be divided in four main families: direct methods (based on transformations or random variables), accept-reject techniques, Markov chain Monte Carlo (MCMC) algorithms, and importance sampling (IS) schemes Luengo et al. (2020); Martino et al. (2018). The last two families are the most popular for the facility and universality of their possible application Liang et al. (2010); Liu (2004); Robert and Casella (2004). All the MC methods require the choice of a suitable proposal density that is crucial for their performance Luengo et al. (2020); Robert and Casella (2004).

This thesis contains a series of independent contributions to statistics, unified by a model-free perspective. The first chapter elaborates on how a model-free perspective can be used to formulate flexible methods that leverage prediction techniques from machine learning. Mathematical insights are obtained from concrete examples, and these insights are generalized to principles that permeate the rest of the thesis. The second chapter studies the concept of local independence, which describes whether the evolution of one stochastic process is directly influenced by another. To test local independence, we define a model-free parameter called the Local Covariance Measure (LCM). We formulate an estimator for the LCM, from which a test of local independence is proposed. We discuss how the size and power of the proposed test can be controlled uniformly and investigate the test in a simulation study. The third chapter focuses on covariate adjustment, a method used to estimate the effect of a treatment by accounting for observed confounding. We formulate a general framework that facilitates adjustment for any subset of covariate information. We identify the optimal covariate information for adjustment and, based on this, introduce the Debiased Outcome-adapted Propensity Estimator (DOPE) for efficient estimation of treatment effects. An instance of DOPE is implemented using neural networks, and we demonstrate its performance on simulated and real data. The fourth and final chapter introduces a model-free measure of the conditional association between an exposure and a time-to-event, which we call the Aalen Covariance Measure (ACM). We develop a model-free estimation method and show that it is doubly robust, ensuring $\sqrt{n}$-consistency provided that the nuisance functions can be estimated with modest rates. A simulation study demonstrates the use of our estimator in several settings.