However, the well-established methods for obtaining posterior distributions of likely parameters such as Markov chain Monte Carlo (MCMC) sampling [1] become infeasible with highly parameterized machine learning function representations, such as neural networks (NNs). The curse of dimensionality in this uncertainty quantification (UQ) setting is tied to the cost of sampling the posterior sufficiently to determine its covariance structure and generate representative push-forward realizations. In this work, our goal is to obtain a high-dimensional posterior distribution over a large number of random variables representing model parameters, which is particularly useful when limited amount of training data is available. One of the simplest ways to obtain the approximate posterior is to implement MCMC methods. However, this approach is challenged by the number of parameters typically present in NNs and it is difficult to converge samples to those representative of the posterior, even for models with moderate dimensionality. There has been enormous progress made to approximate high-dimensional posterior distributions using variational inference methods [2]. However, these methods restrict the approximate posterior to a certain parametric family and find the best approximate posterior through optimization. To surmount these issues, Liu and Wang [3] recently proposed a non-parametric variational inference method called Stein variational gradient descent (SVGD).

This paper introduces the Kernel Neural Operator (KNO), a novel operator learning technique that uses deep kernel-based integral operators in conjunction with quadrature for function-space approximation of operators (maps from functions to functions). KNOs use parameterized, closed-form, finitely-smooth, and compactly-supported kernels with trainable sparsity parameters within the integral operators to significantly reduce the number of parameters that must be learned relative to existing neural operators. Moreover, the use of quadrature for numerical integration endows the KNO with geometric flexibility that enables operator learning on irregular geometries. Numerical results demonstrate that on existing benchmarks the training and test accuracy of KNOs is higher than popular operator learning techniques while using at least an order of magnitude fewer trainable parameters. KNOs thus represent a new paradigm of low-memory, geometrically-flexible, deep operator learning, while retaining the implementation simplicity and transparency of traditional kernel methods from both scientific computing and machine learning.

In this study, we use cross-domain classification using quantum machine learning for quantum advantages to address the entanglement versus separability paradigm. We further demonstrate the efficient classification of Bell diagonal states into zero and non-zero discord classes. The inherited structure of quantum states and its relation with a particular class of quantum states are exploited to intuitively approach the classification of different domain testing states, referred here as crossdomain classification. In addition, we extend our analysis to evaluate the robustness of our model for the analyzed problem using random unitary transformations. Using numerical analysis, our results clearly demonstrate the potential of QSVM for classifying quantum states across the multidimensional Hilbert space.

The scarcity of property labels remains a key challenge in materials informatics, whereas materials data without property labels are abundant in comparison. By pretraining supervised property prediction models on self-supervised tasks that depend only on the "intrinsic information" available in any Crystallographic Information File (CIF), there is potential to leverage the large amount of crystal data without property labels to improve property prediction results on small datasets. We apply Deep InfoMax as a self-supervised machine learning framework for materials informatics that explicitly maximises the mutual information between a point set (or graph) representation of a crystal and a vector representation suitable for downstream learning. This allows the pretraining of supervised models on large materials datasets without the need for property labels and without requiring the model to reconstruct the crystal from a representation vector. We investigate the benefits of Deep InfoMax pretraining implemented on the Site-Net architecture to improve the performance of downstream property prediction models with small amounts (<10^3) of data, a situation relevant to experimentally measured materials property databases. Using a property label masking methodology, where we perform self-supervised learning on larger supervised datasets and then train supervised models on a small subset of the labels, we isolate Deep InfoMax pretraining from the effects of distributional shift. We demonstrate performance improvements in the contexts of representation learning and transfer learning on the tasks of band gap and formation energy prediction. Having established the effectiveness of Deep InfoMax pretraining in a controlled environment, our findings provide a foundation for extending the approach to address practical challenges in materials informatics.

Diffusion Models are popular generative modeling methods in various vision tasks, attracting significant attention. They can be considered a unique instance of self-supervised learning methods due to their independence from label annotation. This survey explores the interplay between diffusion models and representation learning. It provides an overview of diffusion models' essential aspects, including mathematical foundations, popular denoising network architectures, and guidance methods. Various approaches related to diffusion models and representation learning are detailed. These include frameworks that leverage representations learned from pre-trained diffusion models for subsequent recognition tasks and methods that utilize advancements in representation and self-supervised learning to enhance diffusion models. This survey aims to offer a comprehensive overview of the taxonomy between diffusion models and representation learning, identifying key areas of existing concerns and potential exploration. Github link: https://github.com/dongzhuoyao/Diffusion-Representation-Learning-Survey-Taxonomy

We present a maximum entropy inverse reinforcement learning (IRL) approach for improving the sample quality of diffusion generative models, especially when the number of generation time steps is small. Similar to how IRL trains a policy based on the reward function learned from expert demonstrations, we train (or fine-tune) a diffusion model using the log probability density estimated from training data. Since we employ an energy-based model (EBM) to represent the log density, our approach boils down to the joint training of a diffusion model and an EBM. Our IRL formulation, named Diffusion by Maximum Entropy IRL (DxMI), is a minimax problem that reaches equilibrium when both models converge to the data distribution. The entropy maximization plays a key role in DxMI, facilitating the exploration of the diffusion model and ensuring the convergence of the EBM. We also propose Diffusion by Dynamic Programming (DxDP), a novel reinforcement learning algorithm for diffusion models, as a subroutine in DxMI. DxDP makes the diffusion model update in DxMI efficient by transforming the original problem into an optimal control formulation where value functions replace back-propagation in time. Our empirical studies show that diffusion models fine-tuned using DxMI can generate high-quality samples in as few as 4 and 10 steps. Additionally, DxMI enables the training of an EBM without MCMC, stabilizing EBM training dynamics and enhancing anomaly detection performance.

Federated Learning (FL) has garnered widespread adoption across various domains such as finance, healthcare, and cybersecurity. Nonetheless, FL remains under significant threat from backdoor attacks, wherein malicious actors insert triggers into trained models, enabling them to perform certain tasks while still meeting FL's primary objectives. In response, robust aggregation methods have been proposed, which can be divided into three types: ex-ante, ex-durante, and ex-post methods. Given the complementary nature of these methods, combining all three types is promising yet unexplored. Such a combination is non-trivial because it requires leveraging their advantages while overcoming their disadvantages. Our study proposes a novel whole-process certifiably robust aggregation (WPCRA) method for FL, which enhances robustness against backdoor attacks across three phases: ex-ante, ex-durante, and ex-post. Moreover, since the current geometric median estimation method fails to consider differences among clients, we propose a novel weighted geometric median estimation algorithm (WGME). This algorithm estimates the geometric median of model updates from clients based on each client's weight, further improving the robustness of WPCRA against backdoor attacks. We also theoretically prove that WPCRA offers improved certified robustness guarantees with a larger certified radius. We evaluate the advantages of our methods based on the task of loan status prediction. Comparison with baselines shows that our methods significantly improve FL's robustness against backdoor attacks. This study contributes to the literature with a novel WPCRA method and a novel WGME algorithm. Our code is available at https://github.com/brick-brick/WPCRAM.

Facilitated by the powerful feature extraction ability of neural networks, deep clustering has achieved great success in analyzing high-dimensional and complex real-world data. The performance of deep clustering methods is affected by various factors such as network structures and learning objectives. However, as pointed out in this survey, the essence of deep clustering lies in the incorporation and utilization of prior knowledge, which is largely ignored by existing works. From pioneering deep clustering methods based on data structure assumptions to recent contrastive clustering methods based on data augmentation invariances, the development of deep clustering intrinsically corresponds to the evolution of prior knowledge. In this survey, we provide a comprehensive review of deep clustering methods by categorizing them into six types of prior knowledge. We find that in general the prior innovation follows two trends, namely, i) from mining to constructing, and ii) from internal to external. Besides, we provide a benchmark on five widely-used datasets and analyze the performance of methods with diverse priors. By providing a novel prior knowledge perspective, we hope this survey could provide some novel insights and inspire future research in the deep clustering community.

Graph condensation (GC) has recently garnered considerable attention due to its ability to reduce large-scale graph datasets while preserving their essential properties. The core concept of GC is to create a smaller, more manageable graph that retains the characteristics of the original graph. Despite the proliferation of graph condensation methods developed in recent years, there is no comprehensive evaluation and in-depth analysis, which creates a great obstacle to understanding the progress in this field. To fill this gap, we develop a comprehensive Graph Condensation Benchmark (GC-Bench) to analyze the performance of graph condensation in different scenarios systematically. Specifically, GC-Bench systematically investigates the characteristics of graph condensation in terms of the following dimensions: effectiveness, transferability, and complexity. We comprehensively evaluate 12 state-of-the-art graph condensation algorithms in node-level and graph-level tasks and analyze their performance in 12 diverse graph datasets. Further, we have developed an easy-to-use library for training and evaluating different GC methods to facilitate reproducible research. The GC-Bench library is available at https://github.com/RingBDStack/GC-Bench.

Cancer survival prediction is a challenging task that involves analyzing of the tumor microenvironment within Whole Slide Image (WSI). Previous methods cannot effectively capture the intricate interaction features among instances within the local area of WSI. Moreover, existing methods for cancer survival prediction based on WSI often fail to provide better clinically meaningful predictions. To overcome these challenges, we propose a Sparse Context-aware Multiple Instance Learning (SCMIL) framework for predicting cancer survival probability distributions. SCMIL innovatively segments patches into various clusters based on their morphological features and spatial location information, subsequently leveraging sparse self-attention to discern the relationships between these patches with a context-aware perspective. Considering many patches are irrelevant to the task, we introduce a learnable patch filtering module called SoftFilter, which ensures that only interactions between task-relevant patches are considered. To enhance the clinical relevance of our prediction, we propose a register-based mixture density network to forecast the survival probability distribution for individual patients. We evaluate SCMIL on two public WSI datasets from the The Cancer Genome Atlas (TCGA) specifically focusing on lung adenocarcinom (LUAD) and kidney renal clear cell carcinoma (KIRC). Our experimental results indicate that SCMIL outperforms current state-of-the-art methods for survival prediction, offering more clinically meaningful and interpretable outcomes. Our code is accessible at https://github.com/yang-ze-kang/SCMIL.