Feature Transformation (FT) crafts new features from original ones via mathematical operations to enhance dataset expressiveness for downstream models. However, existing FT methods exhibit critical limitations: discrete search struggles with enormous combinatorial spaces, impeding practical use; and continuous search, being highly sensitive to initialization and step sizes, often becomes trapped in local optima, restricting global exploration. To overcome these limitations, DIFFT redefines FT as a reward-guided generative task. It first learns a compact and expressive latent space for feature sets using a Variational Auto-Encoder (VAE). A Latent Diffusion Model (LDM) then navigates this space to generate high-quality feature embeddings, its trajectory guided by a performance evaluator towards task-specific optima. This synthesis of global distribution learning (from LDM) and targeted optimization (reward guidance) produces potent embeddings, which a novel semi-autoregressive decoder efficiently converts into structured, discrete features, preserving intra-feature dependencies while allowing parallel inter-feature generation. Extensive experiments on 14 benchmark datasets show DIFFT consistently outperforms state-of-the-art baselines in predictive accuracy and robustness, with significantly lower training and inference times.

Graph-structured data pervades domains such as social networks, biological systems, knowledge graphs, and recommender systems. While foundation models have transformed natural language processing, vision, and multimodal learning through large-scale pretraining and generalization, extending these capabilities to graphs -- characterized by non-Euclidean structures and complex relational semantics -- poses unique challenges and opens new opportunities. To this end, Graph Foundation Models (GFMs) aim to bring scalable, general-purpose intelligence to structured data, enabling broad transfer across graph-centric tasks and domains. This survey provides a comprehensive overview of GFMs, unifying diverse efforts under a modular framework comprising three key components: backbone architectures, pretraining strategies, and adaptation mechanisms. We categorize GFMs by their generalization scope -- universal, task-specific, and domain-specific -- and review representative methods, key innovations, and theoretical insights within each category. Beyond methodology, we examine theoretical foundations including transferability and emergent capabilities, and highlight key challenges such as structural alignment, heterogeneity, scalability, and evaluation. Positioned at the intersection of graph learning and general-purpose AI, GFMs are poised to become foundational infrastructure for open-ended reasoning over structured data. This survey consolidates current progress and outlines future directions to guide research in this rapidly evolving field. Resources are available at https://github.com/Zehong-Wang/Awesome-Foundation-Models-on-Graphs.

This study presents a scalable data-driven algorithm designed to efficiently address the challenging problem of reachability analysis. Analysis of cyber-physical systems (CPS) relies typically on parametric physical models of dynamical systems. However, identifying parametric physical models for complex CPS is challenging due to their complexity, uncertainty, and variability, often rendering them as black-box oracles. As an alternative, one can treat these complex systems as black-box models and use trajectory data sampled from the system (e.g., from high-fidelity simulators or the real system) along with machine learning techniques to learn models that approximate the underlying dynamics. However, these machine learning models can be inaccurate, highlighting the need for statistical tools to quantify errors. Recent advancements in the field include the incorporation of statistical uncertainty quantification tools such as conformal inference (CI) that can provide probabilistic reachable sets with provable guarantees. Recent work has even highlighted the ability of these tools to address the case where the distribution of trajectories sampled during training time are different from the distribution of trajectories encountered during deployment time. However, accounting for such distribution shifts typically results in more conservative guarantees. This is undesirable in practice and motivates us to present techniques that can reduce conservatism. Here, we propose a new approach that reduces conservatism and improves scalability by combining conformal inference with Principal Component Analysis (PCA). We show the effectiveness of our technique on various case studies, including a 12-dimensional quadcopter and a 27-dimensional hybrid system known as the powertrain.

Ensuring the reliability and safety of machine learning models in open-world deployment is a central challenge in AI safety. This thesis develops both algorithmic and theoretical foundations to address key reliability issues arising from distributional uncertainty and unknown classes, from standard neural networks to modern foundation models like large language models (LLMs). Traditional learning paradigms, such as empirical risk minimization (ERM), assume no distribution shift between training and inference, often leading to overconfident predictions on out-of-distribution (OOD) inputs. This thesis introduces novel frameworks that jointly optimize for in-distribution accuracy and reliability to unseen data. A core contribution is the development of an unknown-aware learning framework that enables models to recognize and handle novel inputs without labeled OOD data. We propose new outlier synthesis methods, VOS, NPOS, and DREAM-OOD, to generate informative unknowns during training. Building on this, we present SAL, a theoretical and algorithmic framework that leverages unlabeled in-the-wild data to enhance OOD detection under realistic deployment conditions. These methods demonstrate that abundant unlabeled data can be harnessed to recognize and adapt to unforeseen inputs, providing formal reliability guarantees. The thesis also extends reliable learning to foundation models. We develop HaloScope for hallucination detection in LLMs, MLLMGuard for defending against malicious prompts in multimodal models, and data cleaning methods to denoise human feedback used for better alignment. These tools target failure modes that threaten the safety of large-scale models in deployment. Overall, these contributions promote unknown-aware learning as a new paradigm, and we hope it can advance the reliability of AI systems with minimal human efforts.

This study presents a robust framework that leverages advanced imaging techniques and machine learning for feature extraction and classification of key human attributes-namely skin tone, hair color, iris color, and vein-based undertones. The system employs a multi-stage pipeline involving face detection, region segmentation, and dominant color extraction to isolate and analyze these features. Techniques such as X-means clustering, alongside perceptually uniform distance metrics like Delta E (CIEDE2000), are applied within both LAB and HSV color spaces to enhance the accuracy of color differentiation. For classification, the dominant tones of the skin, hair, and iris are extracted and matched to a custom tone scale, while vein analysis from wrist images enables undertone classification into "Warm" or "Cool" based on LAB differences. Each module uses targeted segmentation and color space transformations to ensure perceptual precision. The system achieves up to 80% accuracy in tone classification using the Delta E-HSV method with Gaussian blur, demonstrating reliable performance across varied lighting and image conditions. This work highlights the potential of AI-powered color analysis and feature extraction for delivering inclusive, precise, and nuanced classification, supporting applications in beauty technology, digital personalization, and visual analytics.

A significant challenge in maintaining real-world machine learning models is responding to the continuous and unpredictable evolution of data. Most practitioners are faced with the difficult question: when should I retrain or update my machine learning model? This seemingly straightforward problem is particularly challenging for three reasons: 1) decisions must be made based on very limited information - we usually have access to only a few examples, 2) the nature, extent, and impact of the distribution shift are unknown, and 3) it involves specifying a cost ratio between retraining and poor performance, which can be hard to characterize. Existing works address certain aspects of this problem, but none offer a comprehensive solution. Distribution shift detection falls short as it cannot account for the cost trade-off; the scarcity of the data, paired with its unusual structure, makes it a poor fit for existing offline reinforcement learning methods, and the online learning formulation overlooks key practical considerations. To address this, we present a principled formulation of the retraining problem and propose an uncertainty-based method that makes decisions by continually forecasting the evolution of model performance evaluated with a bounded metric. Our experiments addressing classification tasks show that the method consistently outperforms existing baselines on 7 datasets.

We use a deep Koopman operator-theoretic formalism to develop a novel causal discovery algorithm, Kausal. Causal discovery aims to identify cause-effect mechanisms for better scientific understanding, explainable decision-making, and more accurate modeling. Standard statistical frameworks, such as Granger causality, lack the ability to quantify causal relationships in nonlinear dynamics due to the presence of complex feedback mechanisms, timescale mixing, and nonstationarity. This presents a challenge in studying many real-world systems, such as the Earth's climate. Meanwhile, Koopman operator methods have emerged as a promising tool for approximating nonlinear dynamics in a linear space of observables. In Kausal, we propose to leverage this powerful idea for causal analysis where optimal observables are inferred using deep learning. Causal estimates are then evaluated in a reproducing kernel Hilbert space, and defined as the distance between the marginal dynamics of the effect and the joint dynamics of the cause-effect observables. Our numerical experiments demonstrate Kausal's superior ability in discovering and characterizing causal signals compared to existing approaches of prescribed observables. Lastly, we extend our analysis to observations of El Niño-Southern Oscillation highlighting our algorithm's applicability to real-world phenomena. Our code is available at https://github.com/juannat7/kausal.

Data engineering pipelines are essential - albeit costly - components of predictive analytics frameworks requiring significant engineering time and domain expertise for carrying out tasks such as data ingestion, preprocessing, feature extraction, and feature engineering. In this paper, we propose ADEPT, an automated data engineering pipeline via text embeddings. At the core of the ADEPT framework is a simple yet powerful idea that the entropy of embeddings corresponding to textually dense raw format representation of time series can be intuitively viewed as equivalent (or in many cases superior) to that of numerically dense vector representations obtained by data engineering pipelines. Consequently, ADEPT uses a two step approach that (i) leverages text embeddings to represent the diverse data sources, and (ii) constructs a variational information bottleneck criteria to mitigate entropy variance in text embeddings of time series data. ADEPT provides an end-to-end automated implementation of predictive models that offers superior predictive performance despite issues such as missing data, ill-formed records, improper or corrupted data formats and irregular timestamps. Through exhaustive experiments, we show that the ADEPT outperforms the best existing benchmarks in a diverse set of datasets from large-scale applications across healthcare, finance, science and industrial internet of things. Our results show that ADEPT can potentially leapfrog many conventional data pipeline steps thereby paving the way for efficient and scalable automation pathways for diverse data science applications.

The design of optimization algorithms for neural networks remains a critical challenge, with most existing methods relying on heuristic adaptations of gradient-based approaches. This paper introduces KO (Kinetics-inspired Optimizer), a novel neural optimizer inspired by kinetic theory and partial differential equation (PDE) simulations. We reimagine the training dynamics of network parameters as the evolution of a particle system governed by kinetic principles, where parameter updates are simulated via a numerical scheme for the Boltzmann transport equation (BTE) that models stochastic particle collisions. This physics-driven approach inherently promotes parameter diversity during optimization, mitigating the phenomenon of parameter condensation, i.e. collapse of network parameters into low-dimensional subspaces, through mechanisms analogous to thermal diffusion in physical systems. We analyze this property, establishing both a mathematical proof and a physical interpretation. Extensive experiments on image classification (CIFAR-10/100, ImageNet) and text classification (IMDB, Snips) tasks demonstrate that KO consistently outperforms baseline optimizers (e.g., Adam, SGD), achieving accuracy improvements while computation cost remains comparable.

Multivariate Time Series (MTS) forecasting has a wide range of applications in both industry and academia. Recent advances in Spatial-Temporal Graph Neural Network (STGNN) have achieved great progress in modelling spatial-temporal correlations. Limited by computational complexity, most STGNNs for MTS forecasting focus primarily on short-term and local spatial-temporal dependencies. Although some recent methods attempt to incorporate univariate history into modeling, they still overlook crucial long-term spatial-temporal similarities and correlations across MTS, which are essential for accurate forecasting. To fill this gap, we propose a framework called the Long-term Multivariate History Representation (LMHR) Enhanced STGNN for MTS forecasting. Specifically, a Long-term History Encoder (LHEncoder) is adopted to effectively encode the long-term history into segment-level contextual representations and reduce point-level noise. A non-parametric Hierarchical Representation Retriever (HRetriever) is designed to include the spatial information in the long-term spatial-temporal dependency modelling and pick out the most valuable representations with no additional training. A Transformer-based Aggregator (TAggregator) selectively fuses the sparsely retrieved contextual representations based on the ranking positional embedding efficiently. Experimental results demonstrate that LMHR outperforms typical STGNNs by 10.72% on the average prediction horizons and state-of-the-art methods by 4.12% on several real-world datasets. Additionally, it consistently improves prediction accuracy by 9.8% on the top 10% of rapidly changing patterns across the datasets.