Data-Augmented Few-Shot Neural Stencil Emulation for System Identification of Computer Models

Partial differential equations (PDEs) underpin the modeling of many natural and engineered systems. It can be convenient to express such models as neural PDEs rather than using traditional numerical PDE solvers by replacing part or all of the PDE's governing equations with a neural network representation. Neural PDEs are often easier to differentiate, linearize, reduce, or use for uncertainty quantification than the original numerical solver. They are usually trained on solution trajectories obtained by long time integration of the PDE solver. Here we propose a more sample-efficient data-augmentation strategy for generating neural PDE training data from a computer model by space-filling sampling of local "stencil" states. This approach removes a large degree of spatiotemporal redundancy present in trajectory data and oversamples states that may be rarely visited but help the neural PDE generalize across the state space. We demonstrate that accurate neural PDE stencil operators can be learned from synthetic training data generated by the computational equivalent of 10 timesteps' worth of numerical simulation. Accuracy is further improved if we assume access to a single full-trajectory simulation from the computer model, which is typically available in practice. Across several PDE systems, we show that our data-augmented synthetic stencil data yield better trained neural stencil operators, with clear performance gains compared with naively sampled stencil data from simulation trajectories.

Implicit Neural Differential Model for Spatiotemporal Dynamics

Hybrid neural-physics modeling frameworks through differentiable programming have emerged as powerful tools in scientific machine learning, enabling the integration of known physics with data-driven learning to improve prediction accuracy and generalizability. However, most existing hybrid frameworks rely on explicit recurrent formulations, which suffer from numerical instability and error accumulation during long-horizon forecasting. In this work, we introduce Im-PiNDiff, a novel implicit physics-integrated neural differentiable solver for stable and accurate modeling of spatiotemporal dynamics. Inspired by deep equilibrium models, Im-PiNDiff advances the state using implicit fixed-point layers, enabling robust long-term simulation while remaining fully end-to-end differentiable. To enable scalable training, we introduce a hybrid gradient propagation strategy that integrates adjoint-state methods with reverse-mode automatic differentiation. This approach eliminates the need to store intermediate solver states and decouples memory complexity from the number of solver iterations, significantly reducing training overhead. We further incorporate checkpointing techniques to manage memory in long-horizon rollouts. Numerical experiments on various spatiotemporal PDE systems, including advection-diffusion processes, Burgers' dynamics, and multi-physics chemical vapor infiltration processes, demonstrate that Im-PiNDiff achieves superior predictive performance, enhanced numerical stability, and substantial reductions in memory and runtime cost relative to explicit and naive implicit baselines. This work provides a principled, efficient, and scalable framework for hybrid neural-physics modeling.

DiffHybrid-UQ: Uncertainty Quantification for Differentiable Hybrid Neural Modeling

The hybrid neural differentiable models mark a significant advancement in the field of scientific machine learning. These models, integrating numerical representations of known physics into deep neural networks, offer enhanced predictive capabilities and show great potential for data-driven modeling of complex physical systems. However, a critical and yet unaddressed challenge lies in the quantification of inherent uncertainties stemming from multiple sources. Addressing this gap, we introduce a novel method, DiffHybrid-UQ, for effective and efficient uncertainty propagation and estimation in hybrid neural differentiable models, leveraging the strengths of deep ensemble Bayesian learning and nonlinear transformations. Specifically, our approach effectively discerns and quantifies both aleatoric uncertainties, arising from data noise, and epistemic uncertainties, resulting from model-form discrepancies and data sparsity. This is achieved within a Bayesian model averaging framework, where aleatoric uncertainties are modeled through hybrid neural models. The unscented transformation plays a pivotal role in enabling the flow of these uncertainties through the nonlinear functions within the hybrid model. In contrast, epistemic uncertainties are estimated using an ensemble of stochastic gradient descent (SGD) trajectories. This approach offers a practical approximation to the posterior distribution of both the network parameters and the physical parameters. Notably, the DiffHybrid-UQ framework is designed for simplicity in implementation and high scalability, making it suitable for parallel computing environments. The merits of the proposed method have been demonstrated through problems governed by both ordinary and partial differentiable equations.

Probabilistic Physics-integrated Neural Differentiable Modeling for Isothermal Chemical Vapor Infiltration Process

Chemical vapor infiltration (CVI) is a widely adopted manufacturing technique used in producing carbon-carbon and carbon-silicon carbide composites. These materials are especially valued in the aerospace and automotive industries for their robust strength and lightweight characteristics. The densification process during CVI critically influences the final performance, quality, and consistency of these composite materials. Experimentally optimizing the CVI processes is challenging due to long experimental time and large optimization space. To address these challenges, this work takes a modeling-centric approach. Due to the complexities and limited experimental data of the isothermal CVI densification process, we have developed a data-driven predictive model using the physics-integrated neural differentiable (PiNDiff) modeling framework. An uncertainty quantification feature has been embedded within the PiNDiff method, bolstering the model's reliability and robustness. Through comprehensive numerical experiments involving both synthetic and real-world manufacturing data, the proposed method showcases its capability in modeling densification during the CVI process. This research highlights the potential of the PiNDiff framework as an instrumental tool for advancing our understanding, simulation, and optimization of the CVI manufacturing process, particularly when faced with sparse data and an incomplete description of the underlying physics.