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Adaptive multi-fidelity optimization with fast learning rates Enhancing AI and Dynamical Subseasonal Forecasts with Probabilistic Bias Correction Sample Complexity Bounds for Stochastic Shortest Path with a Generative Model The Harder Path: Last Iterate Convergence for Uncoupled Learning in Zero-Sum Games with Bandit Feedback Stylistic-STORM (ST-STORM) : Perceiving the Semantic Nature of Appearance Collective Kernel EFT for Pre-activation ResNets PRIM-cipal components analysis One-Shot Generative Flows: Existence and Obstructions Structural interpretability in SVMs with truncated orthogonal polynomial kernels Amortized Optimal Transport from Sliced Potentials MinShap: A Modified Shapley Value Approach for Feature Selection Unsupervised feature selection using Bayesian Tucker decomposition Multi-User mmWave Beam and Rate Adaptation via Combinatorial Satisficing Bandits Best of both worlds: Stochastic & adversarial best-arm identification Scalable Model-Based Clustering with Sequential Monte Carlo Expert-Guided Class-Conditional Goodness-of-Fit Scores for Interpretable Classification with Informative Missingness: An Application to Seismic Monitoring Lightweight Geometric Adaptation for Training Physics-Informed Neural Networks Gating Enables Curvature: A Geometric Expressivity Gap in Attention Zeroth-Order Optimization at the Edge of Stability Differentially Private Conformal Prediction CLion: Efficient Cautious Lion Optimizer with Enhanced Generalization Generative Augmented Inference Improving Machine Learning Performance with Synthetic Augmentation PAC-MCTS: Bias-Aware Pruning for Robust LLM-Guided Search and Planning Path-Sampled Integrated Gradients Heat and Matérn Kernels on Matchings Doubly Outlier-Robust Online Infinite Hidden Markov Model Momentum Further Constrains Sharpness at the Edge of Stochastic Stability Multistage Conditional Compositional Optimization BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
Data-Efficient Time-Dependent PDE Surrogates: Graph Neura...
Dibyajyoti Nayak, Somdatta Goswami · 2025-09-08 · via stat.ML updates on arXiv.org

Developing accurate, data-efficient surrogate models is central to advancing AI for Science. Neural operators (NOs), which approximate mappings between infinite-dimensional function spaces using conventional neural architectures, have gained popularity as surrogates for systems driven by partial differential equations (PDEs). However, their reliance on large datasets and limited ability to generalize in low-data regimes hinder their practical utility. We argue that these limitations arise from their global processing of data, which fails to exploit the local, discretized structure of physical systems. To address this, we propose Graph Neural Simulators (GNS) as a principled surrogate modeling paradigm for time-dependent PDEs. GNS leverages message-passing combined with numerical time-stepping schemes to learn PDE dynamics by modeling the instantaneous time derivatives. This design mimics traditional numerical solvers, enabling stable long-horizon rollouts and strong inductive biases that enhance generalization. We rigorously evaluate GNS on four canonical PDE systems: (1) 2D scalar Burgers', (2) 2D coupled Burgers', (3) 2D Allen-Cahn, and (4) 2D nonlinear shallow-water equations, comparing against state-of-the-art NOs including Deep Operator Network (DeepONet) and Fourier Neural Operator (FNO). Results demonstrate that GNS is markedly more data-efficient, achieving less than 1% relative L2 error using only 3% of available trajectories, and exhibits dramatically reduced error accumulation over time (82.5% lower autoregressive error than FNO, 99.9% lower than DeepONet). To choose the training data, we introduce a PCA combined with KMeans trajectory selection strategy. These findings provide compelling evidence that GNS, with its graph-based locality and solver-inspired design, is the most suitable and scalable surrogate modeling framework for AI-driven scientific discovery.