arXiv subjects

Pu Ren

Publications and source records attributed to Pu Ren.

At least 19 recordsLinked to original sources

arXiv2026

Spectral Signatures of Large Language Models

The rapidly growing repository of publicly available large language models (LLMs) presents significant challenges for systematic management and quantification at scale, such as model lineage tracing, licensing, and evaluation. However, task-specific benchmarks are insufficient for this setting, as LLMs differ widely in architectures, scales, and training procedures. To address this challenge, we adopt spectral shape-based metrics for managing and quantifying LLMs based on Heavy-Tailed Self-Regularization theory. Our approach uses the shape information of the weight empirical spectral density as a compact spectral signature of each model. This signature captures intrinsic properties of pretrained models and remains robust during post-training, making it suitable for model-level analysis. In addition, this metric is data-free, computationally-efficient, and scale-invariant, enabling large-scale analysis in practice. Moreover, we curate a large and diverse model corpus consisting of major open-source LLM families, and use it to systematically benchmark spectral and non-spectral metrics across models and downstream tasks. We show that our spectral signature supports the tracking of the model lineage, the unsupervised clustering of similar models, and the quantification of the model performance. Overall, the proposed spectral signature provides a meaningful proxy for broad performance trends across LLMs, enabling efficient organization, comparison, and analysis of large model collections.

cs.CL↗

arXiv2026

Unveiling Multi-regime Patterns in SciML: Distinct Failure Modes and Regime-specific Optimization

Neural networks trained under different hyperparameter settings can fall into distinct training "regimes," with consistent behavior within regimes and qualitative differences across regimes. In this paper, we study such multi-regime behavior in scientific machine learning (SciML) models through a regime-aware diagnostic framework that jointly analyzes performance, training dynamics, and loss-landscape geometry. We identify three key findings: (i) a consistent three-regime structure emerges across many standard SciML models, different constraint enforcements, and various optimizer designs; (ii) optimization effectiveness is regime-specific, with no single method performing well across all regimes; and (iii) SciML models can exhibit fine-grained failure modes that can challenge conventional interpretations of standard loss-landscape metrics. Our results provide an approach to establish a unified, task-oblivious perspective on failure modes in SciML and to inform regime-aware guidance for improving robustness. We validate these findings across widely-used SciML models, including physics-informed neural networks, neural operators, and neural ordinary differential equations, on benchmarks spanning representative ordinary and partial differential equations.

cs.LG↗

arXiv2026

Iterative Refinement Neural Operators are Learned Fixed-Point Solvers: A Principled Approach to Spectral Bias Mitigation

Neural operators serve as fast, data-driven surrogates for scientific modeling but typically rely on a monolithic, single-pass inference procedure that struggles to resolve high-frequency details, a limitation known as spectral bias. We introduce the Iterative Refinement Neural Operator (IRNO), which augments pre-trained operators with a learned refinement module iteratively applied via fixed-point iteration. IRNO decomposes the prediction into a coarse initialization followed by successive residual corrections, paralleling classical numerical solvers. Under local assumptions, we establish contraction of the induced operator, ensuring convergence to a unique fixed point. To explicitly target high-frequency errors, we propose a progressive spectral loss that adaptively increases penalty on high-frequency components over refinement steps during training. Across physical systems, IRNO consistently lowers error, with up to 56.05% improvement on turbulent flow. On Active Matter, spectral analysis reveals that, relative to base operator, the normalized error ratios decrease to 27.72-36.10% in low-, 5.07-6.68% in mid-, and 1.48-2.04% in high-frequencies, remaining stable beyond the trained iteration count. Code is available at https://github.com/xiaotianliu-dartmouth/Iterative_Refinement_Neural_Operator

cs.LG↗

arXiv2026

Learning, Solving and Optimizing PDEs with TensorGalerkin: an efficient high-performance Galerkin assembly algorithm

We present a unified algorithmic framework for the numerical solution, constrained optimization, and physics-informed learning of PDEs with a variational structure. Our framework is based on a Galerkin discretization of the underlying variational forms, and its high efficiency stems from a novel highly-optimized and GPU-compliant TensorGalerkin framework for linear system assembly (stiffness matrices and load vectors). TensorGalerkin operates by tensorizing element-wise operations within a Python-level Map stage and then performs global reduction with a sparse matrix multiplication that performs message passing on the mesh-induced sparsity graph. The Map and Reduce stages are co-designed inside PyTorch's autograd so that the assembly graph contains $O(1)$ nodes regardless of how the number of elements and local DoFs scale. We validate this $O(1)$-graph property by deploying TensorGalerkin downstream as i) a highly-efficient numerical PDEs solver, ii) an end-to-end differentiable framework for PDE-constrained optimization, and iii) a physics-informed operator learning algorithm for PDEs. With multiple benchmarks, including 2D and 3D elliptic, parabolic, and hyperbolic PDEs on unstructured meshes, we demonstrate that the proposed framework provides significant computational efficiency and accuracy gains over a variety of baselines in all the targeted downstream applications.

cs.LG↗

arXiv2025

Modeling Non-Ergodic Path Effects Using Conditional Generative Model for Fourier Amplitude Spectra

Recent developments in non-ergodic ground-motion models (GMMs) explicitly model systematic spatial variations in source, site, and path effects, reducing standard deviation to 30-40% of ergodic models and enabling more accurate site-specific seismic hazard analysis. Current non-ergodic GMMs rely on Gaussian Process (GP) methods with prescribed correlation functions and thus have computational limitations for large-scale predictions. This study proposes a deep-learning approach called Conditional Generative Modeling for Fourier Amplitude Spectra (CGM-FAS) as an alternative to GP-based methods for modeling non-ergodic path effects in Fourier Amplitude Spectra (FAS). CGM-FAS uses a Conditional Variational Autoencoder architecture to learn spatial patterns and interfrequency correlation directly from data by using geographical coordinates of earthquakes and stations as conditional variables. Using San Francisco Bay Area earthquake data, we compare CGM-FAS against a recent GP-based GMM for the region and demonstrate consistent predictions of non-ergodic path effects. Additionally, CGM-FAS offers advantages compared to GP-based approaches in learning spatial patterns without prescribed correlation functions, capturing interfrequency correlations, and enabling rapid predictions, generating maps for 10,000 sites across 1,000 frequencies within 10 seconds using a few GB of memory. CGM-FAS hyperparameters can be tuned to ensure generated path effects exhibit variability consistent with the GP-based empirical GMM. This work demonstrates a promising direction for efficient non-ergodic ground-motion prediction across multiple frequencies and large spatial domains.

cs.LG↗

arXiv2025

HPC-Driven Modeling with ML-Based Surrogates for Magnon-Photon Dynamics in Hybrid Quantum Systems

Simulating hybrid magnonic quantum systems remains a challenge due to the large disparity between the timescales of the two systems. We present a massively parallel GPU-based simulation framework that enables fully coupled, large-scale modeling of on-chip magnon-photon circuits. Our approach resolves the dynamic interaction between ferromagnetic and electromagnetic fields with high spatiotemporal fidelity. To accelerate design workflows, we develop a physics-informed machine learning surrogate trained on the simulation data, reducing computational cost while maintaining accuracy. This combined approach reveals real-time energy exchange dynamics and reproduces key phenomena such as anti-crossing behavior and the suppression of ferromagnetic resonance under strong electromagnetic fields. By addressing the multiscale and multiphysics challenges in magnon-photon modeling, our framework enables scalable simulation and rapid prototyping of next-generation quantum and spintronic devices.

quant-ph↗

arXiv2025

RELift: Learned Coarse-to-Fine Propagators for Time-Dependent PDEs with Applications to Electron Dynamics

We present RELift (Restrict, Evolve, Lift), a two-phase learning framework that couples coarse-grid numerical solvers with neural operators to super-resolve and forecast fine-grid dynamics for time-dependent partial differential equations (PDEs). In Phase 1, RELift learns a super-resolution operator that maps the solution on a coarse grid to a fine grid. In Phase 2, this learned operator is composed with a coarse-grid numerical integrator to construct an effective fine-grid propagator for the governing equation. We benchmark RELift on three canonical two-dimensional PDEs of increasing dynamical complexity -- the heat equation, the wave equation, and the incompressible Navier--Stokes equations -- and we further demonstrate its performance on a kinetic electron dynamics case study via the 1D1V Vlasov--Poisson system. Across all examples, RELift delivers high-fidelity super-resolution (Phase 1) and accurate long-horizon rollouts (Phase 2), outperforming standard super-resolution and neural operator baselines in both field-level error metrics and physics-relevant diagnostics. Finally, we provide error analysis of the effective fine-grid propagator, characterizing how approximation errors accumulate over time and explaining the observed numerical stability of the RELift framework.

math.NA↗

arXiv2025

Advancing data-driven broadband seismic wavefield simulation with multi-conditional diffusion model

Sparse distributions of seismic sensors and sources pose challenges for subsurface imaging, source characterization, and ground motion modeling. While large-N arrays have shown the potential of dense observational data, their deployment over extensive areas is constrained by economic and logistical limitations. Numerical simulations offer an alternative, but modeling realistic wavefields remains computationally expensive. To address these challenges, we develop a multi-conditional diffusion transformer for generating seismic wavefields without requiring prior geological knowledge. Our method produces high-resolution wavefields that accurately capture both amplitude and phase information across diverse source and station configurations. The model first generates amplitude spectra conditioned on input attributes and subsequently refines wavefields through iterative phase optimization. We validate our approach using data from the Geysers geothermal field, demonstrating the generation of wavefields with spatial continuity and fidelity in both spectral amplitude and phase. These synthesized wavefields hold promise for advancing structural imaging and source characterization in seismology.

physics.geo-ph↗

arXiv2024

Conservation-informed Graph Learning for Spatiotemporal Dynamics Prediction

Data-centric methods have shown great potential in understanding and predicting spatiotemporal dynamics, enabling better design and control of the object system. However, deep learning models often lack interpretability, fail to obey intrinsic physics, and struggle to cope with the various domains. While geometry-based methods, e.g., graph neural networks (GNNs), have been proposed to further tackle these challenges, they still need to find the implicit physical laws from large datasets and rely excessively on rich labeled data. In this paper, we herein introduce the conservation-informed GNN (CiGNN), an end-to-end explainable learning framework, to learn spatiotemporal dynamics based on limited training data. The network is designed to conform to the general conservation law via symmetry, where conservative and non-conservative information passes over a multiscale space enhanced by a latent temporal marching strategy. The efficacy of our model has been verified in various spatiotemporal systems based on synthetic and real-world datasets, showing superiority over baseline models. Results demonstrate that CiGNN exhibits remarkable accuracy and generalizability, and is readily applicable to learning for prediction of various spatiotemporal dynamics in a spatial domain with complex geometry.

cs.LG↗

arXiv2024

P$^2$C$^2$Net: PDE-Preserved Coarse Correction Network for efficient prediction of spatiotemporal dynamics

When solving partial differential equations (PDEs), classical numerical methods often require fine mesh grids and small time stepping to meet stability, consistency, and convergence conditions, leading to high computational cost. Recently, machine learning has been increasingly utilized to solve PDE problems, but they often encounter challenges related to interpretability, generalizability, and strong dependency on rich labeled data. Hence, we introduce a new PDE-Preserved Coarse Correction Network (P$^2$C$^2$Net) to efficiently solve spatiotemporal PDE problems on coarse mesh grids in small data regimes. The model consists of two synergistic modules: (1) a trainable PDE block that learns to update the coarse solution (i.e., the system state), based on a high-order numerical scheme with boundary condition encoding, and (2) a neural network block that consistently corrects the solution on the fly. In particular, we propose a learnable symmetric Conv filter, with weights shared over the entire model, to accurately estimate the spatial derivatives of PDE based on the neural-corrected system state. The resulting physics-encoded model is capable of handling limited training data (e.g., 3--5 trajectories) and accelerates the prediction of PDE solutions on coarse spatiotemporal grids while maintaining a high accuracy. P$^2$C$^2$Net achieves consistent state-of-the-art performance with over 50\% gain (e.g., in terms of relative prediction error) across four datasets covering complex reaction-diffusion processes and turbulent flows.

math.NA↗

arXiv2024

Model Balancing Helps Low-data Training and Fine-tuning

Recent advances in foundation models have emphasized the need to align pre-trained models with specialized domains using small, curated datasets. Studies on these foundation models underscore the importance of low-data training and fine-tuning. This topic, well-known in natural language processing (NLP), has also gained increasing attention in the emerging field of scientific machine learning (SciML). To address the limitations of low-data training and fine-tuning, we draw inspiration from Heavy-Tailed Self-Regularization (HT-SR) theory, analyzing the shape of empirical spectral densities (ESDs) and revealing an imbalance in training quality across different model layers. To mitigate this issue, we adapt a recently proposed layer-wise learning rate scheduler, TempBalance, which effectively balances training quality across layers and enhances low-data training and fine-tuning for both NLP and SciML tasks. Notably, TempBalance demonstrates increasing performance gains as the amount of available tuning data decreases. Comparative analyses further highlight the effectiveness of TempBalance and its adaptability as an "add-on" method for improving model performance.

cs.LG↗

arXiv2024

Learning Physics for Unveiling Hidden Earthquake Ground Motions via Conditional Generative Modeling

Predicting high-fidelity ground motions for future earthquakes is crucial for seismic hazard assessment and infrastructure resilience. Conventional empirical simulations suffer from sparse sensor distribution and geographically localized earthquake locations, while physics-based methods are computationally intensive and require accurate representations of Earth structures and earthquake sources. We propose a novel artificial intelligence (AI) simulator, Conditional Generative Modeling for Ground Motion (CGM-GM), to synthesize high-frequency and spatially continuous earthquake ground motion waveforms. CGM-GM leverages earthquake magnitudes and geographic coordinates of earthquakes and sensors as inputs, learning complex wave physics and Earth heterogeneities, without explicit physics constraints. This is achieved through a probabilistic autoencoder that captures latent distributions in the time-frequency domain and variational sequential models for prior and posterior distributions. We evaluate the performance of CGM-GM using small-magnitude earthquake records from the San Francisco Bay Area, a region with high seismic risks. CGM-GM demonstrates a strong potential for outperforming a state-of-the-art non-ergodic empirical ground motion model and shows great promise in seismology and beyond.

physics.geo-ph↗

arXiv2024

WaveCastNet: Rapid Wavefield Forecasting for Earthquake Early Warning via Deep Sequence to Sequence Learning

We propose a new deep learning model, WaveCastNet, to forecast high-dimensional wavefields. WaveCastNet integrates a convolutional long expressive memory architecture into a sequence-to-sequence forecasting framework, enabling it to model long-term dependencies and multiscale patterns in both space and time. By sharing weights across spatial and temporal dimensions, WaveCastNet requires significantly fewer parameters than more resource-intensive models such as transformers, resulting in faster inference times. Crucially, WaveCastNet also generalizes better than transformers to rare and critical seismic scenarios, such as high-magnitude earthquakes. Here, we show the ability of the model to predict the intensity and timing of destructive ground motions in real time, using simulated data from the San Francisco Bay Area. Furthermore, we demonstrate its zero-shot capabilities by evaluating WaveCastNet on real earthquake data. Our approach does not require estimating earthquake magnitudes and epicenters, steps that are prone to error in conventional methods, nor does it rely on empirical ground-motion models, which often fail to capture strongly heterogeneous wave propagation effects.

cs.LG↗

arXiv2024

Reasoning-Enhanced Object-Centric Learning for Videos

Object-centric learning aims to break down complex visual scenes into more manageable object representations, enhancing the understanding and reasoning abilities of machine learning systems toward the physical world. Recently, slot-based video models have demonstrated remarkable proficiency in segmenting and tracking objects, but they overlook the importance of the effective reasoning module. In the real world, reasoning and predictive abilities play a crucial role in human perception and object tracking; in particular, these abilities are closely related to human intuitive physics. Inspired by this, we designed a novel reasoning module called the Slot-based Time-Space Transformer with Memory buffer (STATM) to enhance the model's perception ability in complex scenes. The memory buffer primarily serves as storage for slot information from upstream modules, the Slot-based Time-Space Transformer makes predictions through slot-based spatiotemporal attention computations and fusion. Our experimental results on various datasets indicate that the STATM module can significantly enhance the capabilities of multiple state-of-the-art object-centric learning models for video. Moreover, as a predictive model, the STATM module also performs well in downstream prediction and Visual Question Answering (VQA) tasks. We will release our codes and data at https://github.com/intell-sci-comput/STATM.

cs.CV↗

arXiv2024

Physics-Informed Machine Learning for Seismic Response Prediction OF Nonlinear Steel Moment Resisting Frame Structures

There is growing interest in using machine learning (ML) methods for structural metamodeling due to the substantial computational cost of traditional simulations. Purely data-driven strategies often face limitations in model robustness, interpretability, and dependency on extensive data. To address these challenges, this paper introduces a novel physics-informed machine learning (PiML) method that integrates scientific principles and physical laws into deep neural networks to model seismic responses of nonlinear structures. The approach constrains the ML model's solution space within known physical bounds through three main features: dimensionality reduction via combined model order reduction and wavelet analysis, long short-term memory (LSTM) networks, and Newton's second law. Dimensionality reduction addresses structural systems' redundancy and boosts efficiency while extracting essential features through wavelet analysis. LSTM networks capture temporal dependencies for accurate time-series predictions. Manipulating the equation of motion helps learn system nonlinearities and confines solutions within physically interpretable results. These attributes allow for model training with sparse data, enhancing accuracy, interpretability, and robustness. Furthermore, a dataset of archetype steel moment resistant frames under seismic loading, available in the DesignSafe-CI Database [1], is considered for evaluation. The resulting metamodel handles complex data better than existing physics-guided LSTM models and outperforms other non-physics data-driven networks.

physics.app-ph↗

arXiv2024

Data-Efficient Operator Learning via Unsupervised Pretraining and In-Context Learning

Recent years have witnessed the promise of coupling machine learning methods and physical domain-specific insights for solving scientific problems based on partial differential equations (PDEs). However, being data-intensive, these methods still require a large amount of PDE data. This reintroduces the need for expensive numerical PDE solutions, partially undermining the original goal of avoiding these expensive simulations. In this work, seeking data efficiency, we design unsupervised pretraining for PDE operator learning. To reduce the need for training data with heavy simulation costs, we mine unlabeled PDE data without simulated solutions, and we pretrain neural operators with physics-inspired reconstruction-based proxy tasks. To improve out-of-distribution performance, we further assist neural operators in flexibly leveraging a similarity-based method that learns in-context examples, without incurring extra training costs or designs. Extensive empirical evaluations on a diverse set of PDEs demonstrate that our method is highly data-efficient, more generalizable, and even outperforms conventional vision-pretrained models. We provide our code at https://github.com/delta-lab-ai/data_efficient_nopt.

cs.LG↗

arXiv2023

Generative Modeling of Regular and Irregular Time Series Data via Koopman VAEs

Generating realistic time series data is important for many engineering and scientific applications. Existing work tackles this problem using generative adversarial networks (GANs). However, GANs are unstable during training, and they can suffer from mode collapse. While variational autoencoders (VAEs) are known to be more robust to the these issues, they are (surprisingly) less considered for time series generation. In this work, we introduce Koopman VAE (KoVAE), a new generative framework that is based on a novel design for the model prior, and that can be optimized for either regular and irregular training data. Inspired by Koopman theory, we represent the latent conditional prior dynamics using a linear map. Our approach enhances generative modeling with two desired features: (i) incorporating domain knowledge can be achieved by leveraging spectral tools that prescribe constraints on the eigenvalues of the linear map; and (ii) studying the qualitative behavior and stability of the system can be performed using tools from dynamical systems theory. Our results show that KoVAE outperforms state-of-the-art GAN and VAE methods across several challenging synthetic and real-world time series generation benchmarks. Whether trained on regular or irregular data, KoVAE generates time series that improve both discriminative and predictive metrics. We also present visual evidence suggesting that KoVAE learns probability density functions that better approximate the empirical ground truth distribution.

cs.LG↗

arXiv2023

SuperBench: A Super-Resolution Benchmark Dataset for Scientific Machine Learning

Super-resolution (SR) techniques aim to enhance data resolution, enabling the retrieval of finer details, and improving the overall quality and fidelity of the data representation. There is growing interest in applying SR methods to complex spatiotemporal systems within the Scientific Machine Learning (SciML) community, with the hope of accelerating numerical simulations and/or improving forecasts in weather, climate, and related areas. However, the lack of standardized benchmark datasets for comparing and validating SR methods hinders progress and adoption in SciML. To address this, we introduce SuperBench, the first benchmark dataset featuring high-resolution datasets, including data from fluid flows, cosmology, and weather. Here, we focus on validating spatial SR performance from data-centric and physics-preserved perspectives, as well as assessing robustness to data degradation tasks. While deep learning-based SR methods (developed in the computer vision community) excel on certain tasks, despite relatively limited prior physics information, we identify limitations of these methods in accurately capturing intricate fine-scale features and preserving fundamental physical properties and constraints in scientific data. These shortcomings highlight the importance and subtlety of incorporating domain knowledge into ML models. We anticipate that SuperBench will help to advance SR methods for science.

cs.CV↗