Attributed bipartite graphs (ABGs) are an expressive data model for describing the interactions between two sets of heterogeneous nodes that are associated with rich attributes, such as customer-product purchase networks and author-paper authorship graphs. Partitioning the target node set in such graphs into k disjoint clusters (referred to as k-ABGC) finds widespread use in various domains, including social network analysis, recommendation systems, information retrieval, and bioinformatics. However, the majority of existing solutions towards k-ABGC either overlook attribute information or fail to capture bipartite graph structures accurately, engendering severely compromised result quality. The severity of these issues is accentuated in real ABGs, which often encompass millions of nodes and a sheer volume of attribute data, rendering effective k-ABGC over such graphs highly challenging. In this paper, we propose TPO, an effective and efficient approach to k-ABGC that achieves superb clustering performance on multiple real datasets. TPO obtains high clustering quality through two major contributions: (i) a novel formulation and transformation of the k-ABGC problem based on multi-scale attribute affinity specialized for capturing attribute affinities between nodes with the consideration of their multi-hop connections in ABGs, and (ii) a highly efficient solver that includes a suite of carefully-crafted optimizations for sidestepping explicit affinity matrix construction and facilitating faster convergence. Extensive experiments, comparing TPO against 19 baselines over 5 real ABGs, showcase the superior clustering quality of TPO measured against ground-truth labels. Moreover, compared to the state of the arts, TPO is often more than 40x faster over both small and large ABGs.

Training machine learning models for classification tasks often requires labeling numerous samples, which is costly and time-consuming, especially in time series analysis. This research investigates Active Learning (AL) strategies to reduce the amount of labeled data needed for effective time series classification. Traditional AL techniques cannot control the selection of instances per class for labeling, leading to potential bias in classification performance and instance selection, particularly in imbalanced time series datasets. To address this, we propose a novel class-balancing instance selection algorithm integrated with standard AL strategies. Our approach aims to select more instances from classes with fewer labeled examples, thereby addressing imbalance in time series datasets. We demonstrate the effectiveness of our AL framework in selecting informative data samples for two distinct domains of tactile texture recognition and industrial fault detection. In robotics, our method achieves high-performance texture categorization while significantly reducing labeled training data requirements to 70%. We also evaluate the impact of different sliding window time intervals on robotic texture classification using AL strategies. In synthetic fiber manufacturing, we adapt AL techniques to address the challenge of fault classification, aiming to minimize data annotation cost and time for industries. We also address real-life class imbalances in the multiclass industrial anomalous dataset using our class-balancing instance algorithm integrated with AL strategies. Overall, this thesis highlights the potential of our AL framework across these two distinct domains.

Multivariant time series (MTS) data are usually incomplete in real scenarios, and imputing the incomplete MTS is practically important to facilitate various time series mining tasks. Recently, diffusion model-based MTS imputation methods have achieved promising results by utilizing CNN or attention mechanisms for temporal feature learning. However, it is hard to adaptively trade off the diverse effects of local and global temporal features by simply combining CNN and attention. To address this issue, we propose a Score-weighted Convolutional Diffusion Model (Score-CDM for short), whose backbone consists of a Score-weighted Convolution Module (SCM) and an Adaptive Reception Module (ARM). SCM adopts a score map to capture the global temporal features in the time domain, while ARM uses a Spectral2Time Window Block (S2TWB) to convolve the local time series data in the spectral domain. Benefiting from the time convolution properties of Fast Fourier Transformation, ARM can adaptively change the receptive field of the score map, and thus effectively balance the local and global temporal features. We conduct extensive evaluations on three real MTS datasets of different domains, and the result verifies the effectiveness of the proposed Score-CDM.

Predicting properties across system parameters is an important task in quantum physics, with applications ranging from molecular dynamics to variational quantum algorithms. Recently, provably efficient algorithms to solve this task for ground states within a gapped phase were developed. Here we dramatically improve the efficiency of these algorithms by showing how to learn properties of all ground states for systems with periodic boundary conditions from a single ground state sample. We prove that the prediction error tends to zero in the thermodynamic limit and numerically verify the results.

Generalized Category Discovery (GCD) aims to classify unlabelled images from both `seen' and `unseen' classes by transferring knowledge from a set of labelled `seen' class images. A key theme in existing GCD approaches is adapting large-scale pre-trained models for the GCD task. An alternate perspective, however, is to adapt the data representation itself for better alignment with the pre-trained model. As such, in this paper, we introduce a two-stage adaptation approach termed SPTNet, which iteratively optimizes model parameters (i.e., model-finetuning) and data parameters (i.e., prompt learning). Furthermore, we propose a novel spatial prompt tuning method (SPT) which considers the spatial property of image data, enabling the method to better focus on object parts, which can transfer between seen and unseen classes. We thoroughly evaluate our SPTNet on standard benchmarks and demonstrate that our method outperforms existing GCD methods. Notably, we find our method achieves an average accuracy of 61.4% on the SSB, surpassing prior state-of-the-art methods by approximately 10%. The improvement is particularly remarkable as our method yields extra parameters amounting to only 0.117% of those in the backbone architecture. Project page: https://visual-ai.github.io/sptnet.

Principal curve is a well-known statistical method oriented in manifold learning using concepts from differential geometry. In this paper, we propose a novel metric-based principal curve (MPC) method that learns one-dimensional manifold of spatial data. Synthetic datasets Real applications using MNIST dataset show that our method can learn the one-dimensional manifold well in terms of the shape.

Integrative analysis of multiple heterogeneous datasets has become standard practice in many research fields, especially in single-cell genomics and medical informatics. Existing approaches oftentimes suffer from limited power in capturing nonlinear structures, insufficient account of noisiness and effects of high-dimensionality, lack of adaptivity to signals and sample sizes imbalance, and their results are sometimes difficult to interpret. To address these limitations, we propose a novel kernel spectral method that achieves joint embeddings of two independently observed high-dimensional noisy datasets. The proposed method automatically captures and leverages possibly shared low-dimensional structures across datasets to enhance embedding quality. The obtained low-dimensional embeddings can be utilized for many downstream tasks such as simultaneous clustering, data visualization, and denoising. The proposed method is justified by rigorous theoretical analysis. Specifically, we show the consistency of our method in recovering the low-dimensional noiseless signals, and characterize the effects of the signal-to-noise ratios on the rates of convergence. Under a joint manifolds model framework, we establish the convergence of ultimate embeddings to the eigenfunctions of some newly introduced integral operators. These operators, referred to as duo-landmark integral operators, are defined by the convolutional kernel maps of some reproducing kernel Hilbert spaces (RKHSs). These RKHSs capture the either partially or entirely shared underlying low-dimensional nonlinear signal structures of the two datasets. Our numerical experiments and analyses of two single-cell omics datasets demonstrate the empirical advantages of the proposed method over existing methods in both embeddings and several downstream tasks.

We propose to learn the time-varying stochastic computational resource usage of software as a graph structured Schr\"odinger bridge problem. In general, learning the computational resource usage from data is challenging because resources such as the number of CPU instructions and the number of last level cache requests are both time-varying and statistically correlated. Our proposed method enables learning the joint time-varying stochasticity in computational resource usage from the measured profile snapshots in a nonparametric manner. The method can be used to predict the most-likely time-varying distribution of computational resource availability at a desired time. We provide detailed algorithms for stochastic learning in both single and multi-core cases, discuss the convergence guarantees, computational complexities, and demonstrate their practical use in two case studies: a single-core nonlinear model predictive controller, and a synthetic multi-core software.

Heterogeneous datasets emerge in various machine learning or optimization applications that feature different data sources, various data types and complex relationships between variables. In practice, heterogeneous datasets are often partitioned into smaller well-behaved ones that are easier to process. However, some applications involve expensive-to-generate or limited size datasets, which motivates methods based on the whole dataset. The first main contribution of this work is a modeling graph-structured framework that generalizes state-of-the-art hierarchical, tree-structured, or variable-size frameworks. This framework models domains that involve heterogeneous datasets in which variables may be continuous, integer, or categorical, with some identified as meta if their values determine the inclusion/exclusion or affect the bounds of other so-called decreed variables. Excluded variables are introduced to manage variables that are either included or excluded depending on the given points. The second main contribution is the graph-structured distance that compares extended points with any combination of included and excluded variables: any pair of points can be compared, allowing to work directly in heterogeneous datasets with meta variables. The contributions are illustrated with some regression experiments, in which the performance of a multilayer perceptron with respect to its hyperparameters is modeled with inverse distance weighting and $K$-nearest neighbors models.

As machine learning systems become increasingly integrated into real-world applications, accurately representing uncertainty is crucial for enhancing their safety, robustness, and reliability. Training neural networks to fit high-dimensional probability distributions via maximum likelihood has become an effective method for uncertainty quantification. However, such models often exhibit poor calibration, leading to overconfident predictions. Traditional metrics like Expected Calibration Error (ECE) and Negative Log Likelihood (NLL) have limitations, including biases and parametric assumptions. This paper proposes a new approach using conditional kernel mean embeddings to measure calibration discrepancies without these biases and assumptions. Preliminary experiments on synthetic data demonstrate the method's potential, with future work planned for more complex applications.