Zhitong Xu

Keyan Chen, Qiwei Yuan, Zhitong Xu et al.

Events in spatiotemporal systems are ubiquitous, yet modeling their complex distributions remains challenging. Existing point process models often rely on strong structural assumptions and are typically limited to autoregressive, event-by-event prediction. As a result, they struggle to support broader inference tasks such as inverse inference, trajectory reconstruction, and recovery of missing event locations. We introduce Arbitrarily Conditioned Hierarchical Flows (ARCH), a hierarchical flow matching framework for spatiotemporal event modeling. ARCH is expressive enough to capture complex event distributions while enabling tractable and accurate computation of conditional intensities, which quantify instantaneous event risk. Built on a history-encoder-generative-decoder architecture, ARCH introduces a hybrid masking strategy for flexible conditioning on arbitrary observed events. This enables a unified treatment of forecasting, inverse inference, and partial trajectory recovery within a single framework. Experiments on synthetic and real-world datasets show that ARCH consistently outperforms existing baselines across both prediction and conditional inference tasks.

Zhitong Xu, Qiwei Yuan, Yinghao Chen et al.

Events in spatiotemporal domains arise in numerous real-world applications, where uncovering event relationships and enabling accurate prediction are central challenges. Classical Poisson and Hawkes processes rely on restrictive parametric assumptions that limit their ability to capture complex interaction patterns, while recent neural point process models increase representational capacity but integrate event information in a black-box manner, hindering interpretable relationship discovery. To address these limitations, we propose a Kronecker-Structured Nonparametric Spatiotemporal Point Process (KSTPP) that enables transparent event-wise relationship discovery while retaining high modeling flexibility. We model the background intensity with a spatial Gaussian process (GP) and the influence kernel as a spatiotemporal GP, allowing rich interaction patterns including excitation, inhibition, neutrality, and time-varying effects. To enable scalable training and prediction, we adopt separable product kernels and represent the GPs on structured grids, inducing Kronecker-structured covariance matrices. Exploiting Kronecker algebra substantially reduces computational cost and allows the model to scale to large event collections. In addition, we develop a tensor-product Gauss-Legendre quadrature scheme to efficiently evaluate intractable likelihood integrals. Extensive experiments demonstrate the effectiveness of our framework.

Zhitong Xu, Qiwei Yuan, Yinghao Chen et al.

Multi-class event streams arise in numerous real-world applications, where uncovering structured, interpretable inter-event relationships, together with accurate prediction, remains a central challenge. Existing neural point process models are highly expressive but encode event interactions in a black-box manner, preventing explicit discovery of structured dependencies. In this paper, we propose a structured neural marked point process (SNMPP) that achieves high modeling flexibility while enabling explicit event-wise and class-wise relationship discovery from data. Our model constructs a product-form neural influence kernel composed of a signed interaction network over event types and a delay-aware monotonic temporal network. This design enables explicit characterization of inter-class influence topology -- including excitation, inhibition, and neutrality -- while flexibly capturing diverse temporal decay patterns and potential influence delays. For efficient learning, we develop a stratified Monte Carlo estimator for stochastic training. Extensive experiments on synthetic and real-world benchmark datasets validate the ability of our approach to uncover structured relationships and deliver strong predictive performance.

Zhitong Xu, Haitao Wang, Jeff M Phillips et al.

A long-standing belief holds that Bayesian Optimization (BO) with standard Gaussian processes (GP) -- referred to as standard BO -- underperforms in high-dimensional optimization problems. While this belief seems plausible, it lacks both robust empirical evidence and theoretical justification. To address this gap, we present a systematic investigation. First, through a comprehensive evaluation across twelve benchmarks, we found that while the popular Square Exponential (SE) kernel often leads to poor performance, using Matérn kernels enables standard BO to consistently achieve top-tier results, frequently surpassing methods specifically designed for high-dimensional optimization. Second, our theoretical analysis reveals that the SE kernel's failure primarily stems from improper initialization of the length-scale parameters, which are commonly used in practice but can cause gradient vanishing in training. We provide a probabilistic bound to characterize this issue, showing that Matérn kernels are less susceptible and can robustly handle much higher dimensions. Third, we propose a simple robust initialization strategy that dramatically improves the performance of the SE kernel, bringing it close to state-of-the-art methods, without requiring additional priors or regularization. We prove another probabilistic bound that demonstrates how the gradient vanishing issue can be effectively mitigated with our method. Our findings advocate for a re-evaluation of standard BO's potential in high-dimensional settings.

Da Long, Zhitong Xu, Qiwei Yuan et al.

Fourier Neural Operator (FNO) is a powerful and popular operator learning method. However, FNO is mainly used in forward prediction, yet a great many applications rely on solving inverse problems. In this paper, we propose an invertible Fourier Neural Operator (iFNO) for jointly tackling the forward and inverse problems. We developed a series of invertible Fourier blocks in the latent channel space to share the model parameters, exchange the information, and mutually regularize the learning for the bi-directional tasks. We integrated a variational auto-encoder to capture the intrinsic structures within the input space and to enable posterior inference so as to mitigate challenges of illposedness, data shortage, noises that are common in inverse problems. We proposed a three-step process to combine the invertible blocks and the VAE component for effective training. The evaluations on seven benchmark forward and inverse tasks have demonstrated the advantages of our approach.

Zhitong Xu, Da Long, Yiming Xu et al.

We introduce a novel kernel learning framework toward efficiently solving nonlinear partial differential equations (PDEs). In contrast to the state-of-the-art kernel solver that embeds differential operators within kernels, posing challenges with a large number of collocation points, our approach eliminates these operators from the kernel. We model the solution using a standard kernel interpolation form and differentiate the interpolant to compute the derivatives. Our framework obviates the need for complex Gram matrix construction between solutions and their derivatives, allowing for a straightforward implementation and scalable computation. As an instance, we allocate the collocation points on a grid and adopt a product kernel, which yields a Kronecker product structure in the interpolation. This structure enables us to avoid computing the full Gram matrix, reducing costs and scaling efficiently to a large number of collocation points. We provide a proof of the convergence and rate analysis of our method under appropriate regularity assumptions. In numerical experiments, we demonstrate the advantages of our method in solving several benchmark PDEs.

Da Long, Zhitong Xu, Guang Yang et al.

Modern physics simulation often involves multiple functions of interests, and traditional numerical approaches are known to be complex and computationally costly. While machine learning-based surrogate models can offer significant cost reductions, most focus on a single task, such as forward prediction, and typically lack uncertainty quantification -- an essential component in many applications. To overcome these limitations, we propose Arbitrarily-Conditioned Multi-Functional Diffusion (ACM-FD), a versatile probabilistic surrogate model for multi-physics emulation. ACM-FD can perform a wide range of tasks within a single framework, including forward prediction, various inverse problems, and simulating data for entire systems or subsets of quantities conditioned on others. Specifically, we extend the standard Denoising Diffusion Probabilistic Model (DDPM) for multi-functional generation by modeling noise as Gaussian processes (GP). We propose a random-mask based, zero-regularized denoising loss to achieve flexible and robust conditional generation. We induce a Kronecker product structure in the GP covariance matrix, substantially reducing the computational cost and enabling efficient training and sampling. We demonstrate the effectiveness of ACM-FD across several fundamental multi-physics systems.

Matthew Lowery, Zhitong Xu, Da Long et al.

Learning mappings between functional spaces, also known as function-on-function regression, plays a crucial role in functional data analysis and has broad applications, e.g. spatiotemporal forecasting, curve prediction, and climate modeling. Existing approaches, such as functional linear models and neural operators, either fall short of capturing complex nonlinearities or lack reliable uncertainty quantification under noisy, sparse, and irregularly sampled data. To address these issues, we propose Deep Gaussian Processes for Functional Maps (DGPFM). Our method designs a sequence of GP-based linear and nonlinear transformations, leveraging integral transforms of kernels, GP interpolation, and nonlinear activations sampled from GPs. A key insight simplifies implementation: under fixed locations, discrete approximations of kernel integral transforms collapse into direct functional integral transforms, enabling flexible incorporation of various integral transform designs. To achieve scalable probabilistic inference, we use inducing points and whitening transformations to develop a variational learning algorithm. Empirical results on real-world and PDE benchmark datasets demonstrate that the advantage of DGPFM in both predictive performance and uncertainty calibration.

Qiwei Yuan, Zhitong Xu, Yinghao Chen et al.

Machine learning solvers for partial differential equations (PDEs) have attracted growing interest. However, most existing approaches, such as neural network solvers, rely on stochastic training, which is inefficient and typically requires a great many training epochs. Gaussian process (GP)/kernel-based solvers, while mathematical principled, suffer from scalability issues when handling large numbers of collocation points often needed for challenging or higher-dimensional PDEs. To overcome these limitations, we propose TGPS, a tensor-GP-based solver that models factor functions along each input dimension using one-dimensional GPs and combines them via tensor decomposition to approximate the full solution. This design reduces the task to learning a collection of one-dimensional GPs, substantially lowering computational complexity, and enabling scalability to massive collocation sets. For efficient nonlinear PDE solving, we use a partial freezing strategy and Newton's method to linerize the nonlinear terms. We then develop an alternating least squares (ALS) approach that admits closed-form updates, thereby substantially enhancing the training efficiency. We establish theoretical guarantees on the expressivity of our model, together with convergence proof and error analysis under standard regularity assumptions. Experiments on several benchmark PDEs demonstrate that our method achieves superior accuracy and efficiency compared to existing approaches.

Keyan Chen, Yile Li, Da Long et al.

Neural operators have shown great potential in surrogate modeling. However, training a well-performing neural operator typically requires a substantial amount of data, which can pose a major challenge in complex applications. In such scenarios, detailed physical knowledge can be unavailable or difficult to obtain, and collecting extensive data is often prohibitively expensive. To mitigate this challenge, we propose the Pseudo Physics-Informed Neural Operator (PPI-NO) framework. PPI-NO constructs a surrogate physics system for the target system using partial differential equations (PDEs) derived from simple, rudimentary physics principles, such as basic differential operators. This surrogate system is coupled with a neural operator model, using an alternating update and learning process to iteratively enhance the model's predictive power. While the physics derived via PPI-NO may not mirror the ground-truth underlying physical laws -- hence the term ``pseudo physics'' -- this approach significantly improves the accuracy of standard operator learning models in data-scarce scenarios, which is evidenced by extensive evaluations across five benchmark tasks and a fatigue modeling application.