Diffusion-based manifold learning methods have proven useful in representation learning and dimensionality reduction of modern high dimensional, high throughput, noisy datasets. Such datasets are especially present in fields like biology and physics. While it is thought that these methods preserve underlying manifold structure of data by learning a proxy for geodesic distances, no specific theoretical links have been established. Here, we establish such a link via results in Riemannian geometry explicitly connecting heat diffusion to manifold distances. In this process, we also formulate a more general heat kernel based manifold embedding method that we call heat geodesic embeddings.

The use of momentum in stochastic gradient methods has become a widespread practice in machine learning. Different variants of momentum, including heavy-ball momentum, Nesterov's accelerated gradient (NAG), and quasi-hyperbolic momentum (QHM), have demonstrated success on various tasks. Despite these empirical successes, there is a lack of clear understanding of how the momentum parameters affect convergence and various performance measures of different algorithms. In this paper, we use the general formulation of QHM to give a unified analysis of several popular algorithms, covering their asymptotic convergence conditions, stability regions, and properties of their stationary distributions. In addition, by combining the results on convergence rates and stationary distributions, we obtain sometimes counter-intuitive practical guidelines for setting the learning rate and momentum parameters.

Classical parameter-space Bayesian inference for Bayesian neural networks (BNNs) suffers from several unresolved prior issues, such as knowledge encoding intractability and pathological behaviours in deep networks, which can lead to improper posterior inference. To address these issues, functional Bayesian inference has recently been proposed leveraging functional priors, such as the emerging functional variational inference. In addition to variational methods, stochastic gradient Markov Chain Monte Carlo (MCMC) is another scalable and effective inference method for BNNs to asymptotically generate samples from the true posterior by simulating continuous dynamics. However, existing MCMC methods perform solely in parameter space and inherit the unresolved prior issues, while extending these dynamics to function space is a non-trivial undertaking. In this paper, we introduce novel functional MCMC schemes, including stochastic gradient versions, based on newly designed diffusion dynamics that can incorporate more informative functional priors. Moreover, we prove that the stationary measure of these functional dynamics is the target posterior over functions. Our functional MCMC schemes demonstrate improved performance in both predictive accuracy and uncertainty quantification on several tasks compared to naive parameter-space MCMC and functional variational inference.

Novel view synthesis has advanced significantly with the development of neural radiance fields (NeRF) and 3D Gaussian splatting (3DGS). However, achieving high quality without compromising real-time rendering remains challenging, particularly for physically-based ray tracing with view-dependent effects. Recently, N-dimensional Gaussians (N-DG) introduced a 6D spatial-angular representation to better incorporate view-dependent effects, but the Gaussian representation and control scheme are sub-optimal. In this paper, we revisit 6D Gaussians and introduce 6D Gaussian Splatting (6DGS), which enhances color and opacity representations and leverages the additional directional information in the 6D space for optimized Gaussian control. Our approach is fully compatible with the 3DGS framework and significantly improves real-time radiance field rendering by better modeling view-dependent effects and fine details. Experiments demonstrate that 6DGS significantly outperforms 3DGS and N-DG, achieving up to a 15.73 dB improvement in PSNR with a reduction of 66.5% Gaussian points compared to 3DGS. The project page is: https://gaozhongpai.github.io/6dgs/

A wide range of deep learning-based machine learning techniques are extensively applied to the design of high-entropy alloys (HEAs), yielding numerous valuable insights. Kolmogorov-Arnold Networks (KAN) is a recently developed architecture that aims to improve both the accuracy and interpretability of input features. In this work, we explore three different datasets for HEA design and demonstrate the application of KAN for both classification and regression models. In the first example, we use a KAN classification model to predict the probability of single-phase formation in high-entropy carbide ceramics based on various properties such as mixing enthalpy and valence electron concentration. In the second example, we employ a KAN regression model to predict the yield strength and ultimate tensile strength of HEAs based on their chemical composition and process conditions including annealing time, cold rolling percentage, and homogenization temperature. The third example involves a KAN classification model to determine whether a certain composition is an HEA or non-HEA, followed by a KAN regressor model to predict the bulk modulus of the identified HEA, aiming to identify HEAs with high bulk modulus. In all three examples, KAN either outperform or match the performance in terms of accuracy such as F1 score for classification and Mean Square Error (MSE), and coefficient of determination (R2) for regression of the multilayer perceptron (MLP) by demonstrating the efficacy of KAN in handling both classification and regression tasks. We provide a promising direction for future research to explore advanced machine learning techniques, which lead to more accurate predictions and better interpretability of complex materials, ultimately accelerating the discovery and optimization of HEAs with desirable properties.

Minimax problems have achieved success in machine learning such as adversarial training, robust optimization, reinforcement learning. For theoretical analysis, current optimal excess risk bounds, which are composed by generalization error and optimization error, present 1/n-rates in strongly-convex-strongly-concave (SC-SC) settings. Existing studies mainly focus on minimax problems with specific algorithms for optimization error, with only a few studies on generalization performance, which limit better excess risk bounds. In this paper, we study the generalization bounds measured by the gradients of primal functions using uniform localized convergence. We obtain a sharper high probability generalization error bound for nonconvex-strongly-concave (NC-SC) stochastic minimax problems. Furthermore, we provide dimension-independent results under Polyak-Lojasiewicz condition for the outer layer. Based on our generalization error bound, we analyze some popular algorithms such as empirical saddle point (ESP), gradient descent ascent (GDA) and stochastic gradient descent ascent (SGDA). We derive better excess primal risk bounds with further reasonable assumptions, which, to the best of our knowledge, are n times faster than exist results in minimax problems.

Graph-based anomaly detection is pivotal in diverse security applications, such as fraud detection in transaction networks and intrusion detection for network traffic. Standard approaches, including Graph Neural Networks (GNNs), often struggle to generalize across shifting data distributions. Meanwhile, real-world domain knowledge is more stable and a common existing component of real-world detection strategies. To explicitly integrate such knowledge into data-driven models such as GCNs, we propose KnowGraph, which integrates domain knowledge with data-driven learning for enhanced graph-based anomaly detection. KnowGraph comprises two principal components: (1) a statistical learning component that utilizes a main model for the overarching detection task, augmented by multiple specialized knowledge models that predict domain-specific semantic entities; (2) a reasoning component that employs probabilistic graphical models to execute logical inferences based on model outputs, encoding domain knowledge through weighted first-order logic formulas. Extensive experiments on these large-scale real-world datasets show that KnowGraph consistently outperforms state-of-the-art baselines in both transductive and inductive settings, achieving substantial gains in average precision when generalizing to completely unseen test graphs. Further ablation studies demonstrate the effectiveness of the proposed reasoning component in improving detection performance, especially under extreme class imbalance. These results highlight the potential of integrating domain knowledge into data-driven models for high-stakes, graph-based security applications.

Hydrological models often involve constitutive laws that may not be optimal in every application. We propose to replace such laws with the Kolmogorov-Arnold networks (KANs), a class of neural networks designed to identify symbolic expressions. We demonstrate KAN's potential on the problem of baseflow identification, a notoriously challenging task plagued by significant uncertainty. KAN-derived functional dependencies of the baseflow components on the aridity index outperform their original counterparts. On a test set, they increase the Nash-Sutcliffe Efficiency (NSE) by 67%, decrease the root mean squared error by 30%, and increase the Kling-Gupta efficiency by 24%. This superior performance is achieved while reducing the number of fitting parameters from three to two. Next, we use data from 378 catchments across the continental United States to refine the water-balance equation at the mean-annual scale. The KAN-derived equations based on the refined water balance outperform both the current aridity index model, with up to a 105% increase in NSE, and the KAN-derived equations based on the original water balance. While the performance of our model and tree-based machine learning methods is similar, KANs offer the advantage of simplicity and transparency and require no specific software or computational tools. This case study focuses on the aridity index formulation, but the approach is flexible and transferable to other hydrological processes.

This paper focuses on finite sample analysis for stochastic gradient algorithms. The motivation stems from a vast varieties of applications. In particular, the recent advances on stochastic optimization in conjunction with machine learning have opened up new domains. A particular emphasis of the learning community requires us taking a careful look at of the finite sample analysis. Well, it is well known that stochastic gradient algorithms or stochastic approximation algorithms are normally concentrated on dealing with asymptotic properties of the recursive algorithms. However, the learning community placed more effort for carrying out analysis of finite sample properties of the recursive algorithms; see for example,... and references therein.

Adversarial training is a widely-applied approach to training deep neural networks to be robust against adversarial perturbation. However, although adversarial training has achieved empirical success in practice, it still remains unclear why adversarial examples exist and how adversarial training methods improve model robustness. In this paper, we provide a theoretical understanding of adversarial examples and adversarial training algorithms from the perspective of feature learning theory. Specifically, we focus on a multiple classification setting, where the structured data can be composed of two types of features: the robust features, which are resistant to perturbation but sparse, and the non-robust features, which are susceptible to perturbation but dense. We train a two-layer smoothed ReLU convolutional neural network to learn our structured data. First, we prove that by using standard training (gradient descent over the empirical risk), the network learner primarily learns the non-robust feature rather than the robust feature, which thereby leads to the adversarial examples that are generated by perturbations aligned with negative non-robust feature directions. Then, we consider the gradient-based adversarial training algorithm, which runs gradient ascent to find adversarial examples and runs gradient descent over the empirical risk at adversarial examples to update models. We show that the adversarial training method can provably strengthen the robust feature learning and suppress the non-robust feature learning to improve the network robustness.