Large Language Models (LLMs) have emerged as powerful tools for tackling a wide range of problems, including those in scientific computing, particularly in solving partial differential equations (PDEs). However, different models exhibit distinct strengths and preferences, resulting in varying levels of performance. In this paper, we compare the capabilities of the most advanced LLMs--DeepSeek, ChatGPT, and Claude--along with their reasoning-optimized versions in addressing computational challenges. Specifically, we evaluate their proficiency in solving traditional numerical problems in scientific computing as well as leveraging scientific machine learning techniques for PDE-based problems. We designed all our experiments so that a non-trivial decision is required, e.g. defining the proper space of input functions for neural operator learning. Our findings show that reasoning and hybrid-reasoning models consistently and significantly outperform non-reasoning ones in solving challenging problems, with ChatGPT o3-mini-high generally offering the fastest reasoning speed.

Uncertainty quantification (UQ) plays a pivotal role in scientific machine learning, especially when surrogate models are used to approximate complex systems. Although multilayer perceptions (MLPs) are commonly employed as surrogates, they often suffer from overfitting due to their large number of parameters. Kolmogorov-Arnold networks (KANs) offer an alternative solution with fewer parameters. However, gradient-based inference methods, such as Hamiltonian Monte Carlo (HMC), may result in computational inefficiency when applied to KANs, especially for large-scale datasets, due to the high cost of back-propagation.To address these challenges, we propose a novel approach, combining the dropout Tikhonov ensemble Kalman inversion (DTEKI) with Chebyshev KANs. This gradient-free method effectively mitigates overfitting and enhances numerical stability. Additionally, we incorporate the active subspace method to reduce the parameter-space dimensionality, allowing us to improve the accuracy of predictions and obtain more reliable uncertainty estimates.Extensive experiments demonstrate the efficacy of our approach in various test cases, including scenarios with large datasets and high noise levels. Our results show that the new method achieves comparable or better accuracy, much higher efficiency as well as stability compared to HMC, in addition to scalability. Moreover, by leveraging the low-dimensional parameter subspace, our method preserves prediction accuracy while substantially reducing further the computational cost.

The fundamental computational issues in Bayesian inverse problems (BIPs) governed by partial differential equations (PDEs) stem from the requirement of repeated forward model evaluations. A popular strategy to reduce such cost is to replace expensive model simulations by computationally efficient approximations using operator learning, motivated by recent progresses in deep learning. However, using the approximated model directly may introduce a modeling error, exacerbating the already ill-posedness of inverse problems. Thus, balancing between accuracy and efficiency is essential for the effective implementation of such approaches. To this end, we develop an adaptive operator learning framework that can reduce modeling error gradually by forcing the surrogate to be accurate in local areas. This is accomplished by fine-tuning the pre-trained approximate model during the inversion process with adaptive points selected by a greedy algorithm, which requires only a few forward model evaluations. To validate our approach, we adopt DeepOnet to construct the surrogate and use unscented Kalman inversion (UKI) to approximate the solution of BIPs, respectively. Furthermore, we present rigorous convergence guarantee in the linear case using the framework of UKI. We test the approach on several benchmarks, including the Darcy flow, the heat source inversion problem, and the reaction diffusion problems. Numerical results demonstrate that our method can significantly reduce computational costs while maintaining inversion accuracy.

This is the second part of our series works on failure-informed adaptive sampling for physic-informed neural networks (FI-PINNs). In our previous work \cite{gao2022failure}, we have presented an adaptive sampling framework by using the failure probability as the posterior error indicator, where the truncated Gaussian model has been adopted for estimating the indicator. In this work, we present two novel extensions to FI-PINNs. The first extension consist in combining with a re-sampling technique, so that the new algorithm can maintain a constant training size. This is achieved through a cosine-annealing, which gradually transforms the sampling of collocation points from uniform to adaptive via training progress. The second extension is to present the subset simulation algorithm as the posterior model (instead of the truncated Gaussian model) for estimating the error indicator, which can more effectively estimate the failure probability and generate new effective training points in the failure region. We investigate the performance of the new approach using several challenging problems, and numerical experiments demonstrate a significant improvement over the original algorithm.

Physics-informed neural networks (PINNs) have emerged as an effective technique for solving PDEs in a wide range of domains. It is noticed, however, the performance of PINNs can vary dramatically with different sampling procedures. For instance, a fixed set of (prior chosen) training points may fail to capture the effective solution region (especially for problems with singularities). To overcome this issue, we present in this work an adaptive strategy, termed the failure-informed PINNs (FI-PINNs), which is inspired by the viewpoint of reliability analysis. The key idea is to define an effective failure probability based on the residual, and then, with the aim of placing more samples in the failure region, the FI-PINNs employs a failure-informed enrichment technique to adaptively add new collocation points to the training set, such that the numerical accuracy is dramatically improved. In short, similar as adaptive finite element methods, the proposed FI-PINNs adopts the failure probability as the posterior error indicator to generate new training points. We prove rigorous error bounds of FI-PINNs and illustrate its performance through several problems.