Towards Spatio-Temporal Extrapolation of Phase-Field Simulations with Convolution-Only Neural Networks

Phase-field simulations of liquid metal dealloying (LMD) can capture complex microstructural evolutions but can be prohibitively expensive for large domains and long time horizons. In this paper, we introduce a fully convolutional, conditionally parameterized U-Net surrogate designed to extrapolate far beyond its training data in both space and time. The architecture integrates convolutional self-attention, physically informed padding, and a flood-fill corrector method to maintain accuracy under extreme extrapolation, while conditioning on simulation parameters allows for flexible time-step skipping and adaptation to varying alloy compositions. To remove the need for costly solver-based initialization, we couple the surrogate with a conditional diffusion model that generates synthetic, physically consistent initial conditions. We train our surrogate on simulations generated over small domain sizes and short time spans, but, by taking advantage of the convolutional nature of U-Nets, we are able to run and extrapolate surrogate simulations for longer time horizons than what would be achievable with classic numerical solvers. Across multiple alloy compositions, the framework is able to reproduce the LMD physics accurately. It predicts key quantities of interest and spatial statistics with relative errors typically below 5% in the training regime and under 15% during large-scale, long time-horizon extrapolations. Our framework can also deliver speed-ups of up to 36,000 times, bringing the time to run weeks-long simulations down to a few seconds. This work is a first stepping stone towards high-fidelity extrapolation in both space and time of phase-field simulation for LMD.

Embedded Nonlocal Operator Regression (ENOR): Quantifying model error in learning nonlocal operators

Nonlocal, integral operators have become an efficient surrogate for bottom-up homogenization, due to their ability to represent long-range dependence and multiscale effects. However, the nonlocal homogenized model has unavoidable discrepancy from the microscale model. Such errors accumulate and propagate in long-term simulations, making the resultant prediction unreliable. To develop a robust and reliable bottom-up homogenization framework, we propose a new framework, which we coin Embedded Nonlocal Operator Regression (ENOR), to learn a nonlocal homogenized surrogate model and its structural model error. This framework provides discrepancy-adaptive uncertainty quantification for homogenized material response predictions in long-term simulations. The method is built on Nonlocal Operator Regression (NOR), an optimization-based nonlocal kernel learning approach, together with an embedded model error term in the trainable kernel. Then, Bayesian inference is employed to infer the model error term parameters together with the kernel parameters. To make the problem computationally feasible, we use a multilevel delayed acceptance Markov chain Monte Carlo (MLDA-MCMC) method, enabling efficient Bayesian model calibration and model error estimation. We apply this technique to predict long-term wave propagation in a heterogeneous one-dimensional bar, and compare its performance with additive noise models. Owing to its ability to capture model error, the learned ENOR achieves improved estimation of posterior predictive uncertainty.