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Shandian Zhe

Publications and source records attributed to Shandian Zhe.

At least 19 recordsLinked to original sources
arXiv2026

Kernel Neural Operators (KNOs) for Scalable, Memory-efficient, Geometrically-flexible Operator Learning

This paper introduces the Kernel Neural Operator (KNO), a provably convergent operator-learning architecture that utilizes compositions of deep kernel-based integral operators for function-space approximation of operators (maps from functions to functions). The KNO decouples the choice of kernel from the numerical integration scheme (quadrature), thereby naturally allowing for operator learning with explicitly-chosen trainable kernels on irregular geometries. On irregular domains, this allows the KNO to utilize domain-specific quadrature rules. To help ameliorate the curse of dimensionality, we also leverage an efficient dimension-wise factorization algorithm on regular domains. More importantly, the ability to explicitly specify kernels also allows the use of highly expressive, non-stationary, neural anisotropic kernels whose parameters are computed by training neural networks. We present universal approximation theorems showing that both the continuous and fully discretized KNO are universal approximators on operator learning problems. Numerical results demonstrate that on existing benchmarks the training and test accuracy of KNOs is closely comparable to or higher than that of popular neural operators while typically using an order of magnitude fewer trainable parameters, with the more expressive kernels proving important to attaining high accuracy. KNOs thus facilitate 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.

cs.LG↗
arXiv2026

Structured Neural Marked Point Processes for Interpretable Event Interaction Modeling

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.

cs.LG↗
arXiv2026

Dual-Agent Co-Training for Health Coaching via Implicit Adversarial Preference Optimization

Motivational-interviewing-based health coaching is an effective approach for improving mental health and promoting healthy behavior change. However, the scarcity of trained human coaches and the high cost of coaching services make such support inaccessible to many people who could benefit from it. This motivates the development of AI health coaches that can provide scalable and affordable support. Existing methods typically optimize only one side of the interaction: they either train a dialogue agent against a fixed client environment or train a client simulator against a fixed assistant. This one-sided setup can limit exploration of the interaction space and may be inefficient at developing the capabilities required by the target agent and pushing its performance boundaries. In this paper, we propose a dual-agent framework that interactively co-trains both the health coach agent and the client simulator. The coach is optimized with DPO using Pareto-dominant response pairs identified by a multi-dimensional LLM judge. In turn, the client is trained adversarially by reversing these preferences, inducing an implicit adversarial training dynamic. We further show that this co-training process admits a natural stochastic-game interpretation. Extensive experiments demonstrate that our method effectively improves coaching quality across several important dimensions.

cs.LG↗
arXiv2026

Arbitrarily Conditioned Hierarchical Flows for Spatiotemporal Events

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.

cs.LG↗
arXiv2026

Deep Gaussian Processes for Functional Maps

Learning mappings between functional spaces, also known as function-on-function regression, is a fundamental problem in functional data analysis with broad applications, including spatiotemporal forecasting, curve prediction, and climate modeling. Existing approaches often struggle to capture complex nonlinear relationships and/or provide reliable uncertainty quantification when data are noisy, sparse, or irregularly sampled. To address these challenges, we propose Deep Gaussian Processes for Functional Maps (DGPFM). Our method constructs a sequence of GP-based linear and nonlinear transformations directly in function space, leveraging kernel integral transforms, GP conditional means, and nonlinear activations sampled from Gaussian processes. A key insight enables a simplified and flexible implementation: under fixed evaluation locations, discrete approximations of kernel integral transforms reduce to direct functional integral transforms, allowing seamless integration of diverse transform designs. To support scalable probabilistic inference, we adopt inducing points and whitening transformations within a variational learning framework. Empirical results on both real-world and synthetic benchmark datasets demonstrate the advantages of DGPFM in terms of predictive accuracy and uncertainty calibration.

cs.LG↗
arXiv2026

Complexity-Aware Deep Symbolic Regression with Robust Risk-Seeking Policy Gradients

We propose a novel deep symbolic regression approach to enhance the robustness and interpretability of data-driven mathematical expression discovery. Our work is aligned with the popular DSR framework which focuses on learning a data-specific expression generator, without relying on pretrained models or additional search or planning procedures. Despite the success of existing DSR methods, they are built on recurrent neural networks, solely guided by data fitness, and potentially meet tail barriers that can zero out the policy gradient, causing inefficient model updates. To overcome these limitations, we design a decoder-only architecture that performs attention in the frequency domain and introduce a dual-indexed position encoding to conduct layer-wise generation. Second, we propose a Bayesian information criterion (BIC)-based reward function that can automatically adjust the trade-off between expression complexity and data fitness, without the need for explicit manual tuning. Third, we develop a ranking-based weighted policy update method that eliminates the tail barriers and enhances training effectiveness. Extensive benchmarks and systematic experiments demonstrate the advantages of our approach. We have released our implementation at https://github.com/ZakBastiani/CADSR.

cs.LG↗
arXiv2026

Tensor Gaussian Processes: Efficient Solvers for Nonlinear PDEs

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 introduces 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. The code is released at https://github.com/BayesianAIGroup/TGPSolve-NonLinear-PDEs

cs.LG↗
arXiv2026

Kronecker-Structured Nonparametric Spatiotemporal Point Processes

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.

cs.LG↗
arXiv2026

Pseudo-Physics-Informed Neural Operators: Enhancing Operator Learning from Limited Data

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.

cs.LG↗
arXiv2026

HyResPINNs: A Hybrid Residual Physics-Informed Neural Network Architecture Designed to Balance Expressiveness and Trainability

Physics-informed neural networks (PINNs) have emerged as a powerful approach for solving partial differential equations (PDEs) by training neural networks with loss functions that incorporate physical constraints. In this work, we introduce HyResPINNs, a two-level convex-gated architecture designed to maximize approximation expressiveness for a fixed number of degrees of freedom (DoF). The first level involves a trainable, per-block combination of smooth basis functions with trainable sparsity, and deep neural networks; the second involves the ability to gate entire blocks (much like in ResNets or Highway Nets), allowing for expressivity along the depth dimension of the architecture. Our empirical evaluation on a diverse set of challenging PDE problems demonstrates that HyResPINNs consistently achieve superior accuracy to baseline methods while remaining competitive relative to training times. These results highlight the potential of HyResPINNs to combine desirable features from traditional scientific computing methods and modern machine learning, paving the way for more robust and expressive approaches to physics-informed modeling.

cs.LG↗
arXiv2025

ElastoGen: 4D Generative Elastodynamics

We present ElastoGen, a knowledge-driven AI model that generates physically accurate 4D elastodynamics. Unlike deep models that learn from video- or image-based observations, ElastoGen leverages the principles of physics and learns from established mathematical and optimization procedures. The core idea of ElastoGen is converting the differential equation, corresponding to the nonlinear force equilibrium, into a series of iterative local convolution-like operations, which naturally fit deep architectures. We carefully build our network module following this overarching design philosophy. ElastoGen is much more lightweight in terms of both training requirements and network scale than deep generative models. Because of its alignment with actual physical procedures, ElastoGen efficiently generates accurate dynamics for a wide range of hyperelastic materials and can be easily integrated with upstream and downstream deep modules to enable end-to-end 4D generation.

cs.LG↗
arXiv2025

A Streaming Sparse Cholesky Method for Derivative-Informed Gaussian Process Surrogates Within Digital Twin Applications

Digital twins are developed to model the behavior of a specific physical asset (or twin), and they can consist of high-fidelity physics-based models or surrogates. A highly accurate surrogate is often preferred over multi-physics models as they enable forecasting the physical twin future state in real-time. To adapt to a specific physical twin, the digital twin model must be updated using in-service data from that physical twin. In this paper, we combine and extend several previous surrogate-related advancements with the goal of demonstrating an end-to-end digital twin (DT) solution for predicting performance of an aircraft structure (the physical asset). To this end, we extend Gaussian process (GP) models to include derivative data, for improved accuracy, with dynamic updating to ingest physical twin data during service. Including derivative data, however, comes at a prohibitive cost of increased covariance matrix dimension. We circumvent this issue through our modified dynamic sparse Cholesky linear system solver. Numerical experiments demonstrate that the prediction accuracy of the derivative-enhanced sparse Cholesky GP method produces improved models upon dynamic data additions. Lastly, we demonstrate the developed algorithm within a DT framework to model fatigue crack growth in an aerospace vehicle, thereby exhibiting through our assembled engineered system how digital twin technologies can be combined in practice.

stat.ML↗
arXiv2025

StFT: Spatio-temporal Fourier Transformer for Long-term Dynamics Prediction

Simulating the long-term dynamics of multi-scale and multi-physics systems poses a significant challenge in understanding complex phenomena across science and engineering. The complexity arises from the intricate interactions between scales and the interplay of diverse physical processes, which manifest in PDEs through coupled, nonlinear terms that govern the evolution of multiple physical fields across scales. Neural operators have shown potential in short-term prediction of such complex spatio-temporal dynamics; however, achieving stable high-fidelity predictions and providing robust uncertainty quantification over extended time horizons remains an open and unsolved area of research. These limitations often lead to stability degradation with rapid error accumulation, particularly in long-term forecasting of systems characterized by multi-scale behaviors involving dynamics of different orders. To address these challenges, we propose an autoregressive Spatio-temporal Fourier Transformer (StFT), in which each transformer block is designed to learn the system dynamics at a distinct scale through a dual-path architecture that integrates frequency-domain and spatio-temporal representations. By leveraging a structured hierarchy of \ours blocks, the resulting model explicitly captures the underlying dynamics across both macro- and micro- spatial scales. Furthermore, a generative residual correction mechanism is introduced to learn a probabilistic refinement temporally while simultaneously quantifying prediction uncertainties, enhancing both the accuracy and reliability of long-term probabilistic forecasting. Evaluations conducted on three benchmark datasets (plasma, fluid, and atmospheric dynamics) demonstrate the advantages of our approach over state-of-the-art ML methods.

cs.LG↗
arXiv2025

Multi-Operator Few-Shot Learning for Generalization Across PDE Families

Learning solution operators for partial differential equations (PDEs) has become a foundational task in scientific machine learning. However, existing neural operator methods require abundant training data for each specific PDE and lack the ability to generalize across PDE families. In this work, we propose MOFS: a unified multimodal framework for multi-operator few-shot learning, which aims to generalize to unseen PDE operators using only a few demonstration examples. Our method integrates three key components: (i) multi-task self-supervised pretraining of a shared Fourier Neural Operator (FNO) encoder to reconstruct masked spatial fields and predict frequency spectra, (ii) text-conditioned operator embeddings derived from statistical summaries of input-output fields, and (iii) memory-augmented multimodal prompting with gated fusion and cross-modal gradient-based attention. We adopt a two-stage training paradigm that first learns prompt-conditioned inference on seen operators and then applies end-to-end contrastive fine-tuning to align latent representations across vision, frequency, and text modalities. Experiments on PDE benchmarks, including Darcy Flow and Navier Stokes variants, demonstrate that our model outperforms existing operator learning baselines in few-shot generalization. Extensive ablations validate the contributions of each modality and training component. Our approach offers a new foundation for universal and data-efficient operator learning across scientific domains.

cs.LG↗
arXiv2025

SIFBench: An Extensive Benchmark for Fatigue Analysis

Fatigue-induced crack growth is a leading cause of structural failure across critical industries such as aerospace, civil engineering, automotive, and energy. Accurate prediction of stress intensity factors (SIFs) -- the key parameters governing crack propagation in linear elastic fracture mechanics -- is essential for assessing fatigue life and ensuring structural integrity. While machine learning (ML) has shown great promise in SIF prediction, its advancement has been severely limited by the lack of rich, transparent, well-organized, and high-quality datasets. To address this gap, we introduce SIFBench, an open-source, large-scale benchmark database designed to support ML-based SIF prediction. SIFBench contains over 5 million different crack and component geometries derived from high-fidelity finite element simulations across 37 distinct scenarios, and provides a unified Python interface for seamless data access and customization. We report baseline results using a range of popular ML models -- including random forests, support vector machines, feedforward neural networks, and Fourier neural operators -- alongside comprehensive evaluation metrics and template code for model training, validation, and assessment. By offering a standardized and scalable resource, SIFBench substantially lowers the entry barrier and fosters the development and application of ML methods in damage tolerance design and predictive maintenance.

cs.DB↗
arXiv2025

Arbitrarily-Conditioned Multi-Functional Diffusion for Multi-Physics Emulation

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.

cs.LG↗
arXiv2025

Toward Efficient Kernel-Based Solvers for Nonlinear PDEs

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.

cs.LG↗
arXiv2025

Diffusion-Based Symbolic Regression

Diffusion has emerged as a powerful framework for generative modeling, achieving remarkable success in applications such as image and audio synthesis. Enlightened by this progress, we propose a novel diffusion-based approach for symbolic regression. We construct a random mask-based diffusion and denoising process to generate diverse and high-quality equations. We integrate this generative processes with a token-wise Group Relative Policy Optimization (GRPO) method to conduct efficient reinforcement learning on the given measurement dataset. In addition, we introduce a long short-term risk-seeking policy to expand the pool of top-performing candidates, further enhancing performance. Extensive experiments and ablation studies have demonstrated the effectiveness of our approach.

cs.LG↗