A Kolmogorov-Arnold Surrogate Model for Chemical Equilibria: Application to Solid Solutions

Linear radiation transport equations (RTEs) form the simulation foundations underpinning design and analysis tasks in nuclear engineering, inertial confinement fusion, medical imaging, and astrophysics, but resolving the high-dimensional phase space at engineering fidelity remains expensive enough that outer-loop workflows, such as design optimization, uncertainty quantification, and parameter sweeps, are routinely budget-bound on traditional solvers. Neural surrogates promise to relax this bottleneck by amortizing simulation cost across thousands of downstream queries, but the architectural choices and engineered inductive biases that make a surrogate accurate on one transport problem do not transfer straightforwardly across model families. We benchmark two parameter-matched neural surrogate architectures, the physics-attention Transolver and the multi-scale graph network Bi-Stride Multi-Scale MeshGraphNet (BSMS-MGN), as end-to-end approximations of the final-time particle concentration for the two-dimensional linear RTE on the canonical Lattice and Hohlraum benchmarks. An ablation across Fourier features and region-weighted training loss exposes strongly architecture-dependent inductive-bias preferences, indicating that design choices common to physics-informed surrogate workflows must be revisited per architecture rather than imported across model families, and that downstream utility depends on per-QoI sensitivity rather than a single field-level score. The model training recipe, training data, and evaluation pipeline are released alongside this paper to support reproduction, transfer to related transport problems, and evaluation as amortized forward-model components in larger outer-loop simulation workflows.

Neural network surrogate models have emerged as a promising approach to model solution fields for a wide variety of boundary value problems encountered in physical modeling. Stochastic problems represent an area of particularly high interest because of the potential to significantly reduce the repeated evaluation of expensive forward models via traditional numerical solvers when conducting parametric analysis. However, many studies found in the literature primarily focus on the ability of neural network surrogate models to represent deterministic samples or mean field solutions and largely overlook surrogate model performance at the tails of the distribution. The present study examines in detail the ability of neural network surrogate models to capture the full distribution of solution fields over the entire probability space, while emphasis is placed at the tails of the distribution. Serving as a canonical problem is the heat conduction equation with a highly stochastic source term, inducing extremely large variation in the thermal solution field. Comparisons are made between a classic feed-forward fully connected network and a Deep Operator Network architecture, using both data-driven and physics-informed loss functions. Results show that the worst-case prediction errors are an order of magnitude larger than the mean field error, highlighting the importance of the outlier samples. The large errors associated with extreme samples result from the networks having to extrapolate beyond the bounds of the training data. A method for identifying these samples is presented along with a discussion of potential approaches to account of their errors. Among the models considered, the fully connected neural network trained using a weak form residual loss performs best in handling these extrapolated inputs, achieving the highest prediction accuracy for the numerically produced datasets.

In recent years KolmogorovArnold Networks KANs have attracted increasing attention due to their effectiveness in machine learning and scientific computing offering a new paradigm for neural network design In this paper we present SechKAN a novel KAN based on hyperbolic secant sech functions The hyperbolic secant basis is adopted for its smooth bellshaped form localized responses and wellbehaved gradients We employ a 1D linear projection to reduce the number of parameters allowing SechKAN to maintain a model size comparable to that of multilayer perceptrons MLPs Experimental results show the effectiveness of SechKAN on function fitting PDE surrogate modeling and image classification benchmarks including MNIST FashionMNIST CIFAR10 and CIFAR100 On function fitting SechKAN achieves performance comparable to both MLPs and representative KAN variants On PDE surrogate modeling it outperforms MLPs and achieves competitive or better performance than representative KAN variants On image classification benchmarks SechKAN achieves the best performance among the evaluated KAN variants while remaining competitive with MLPs using a comparable number of parameters However SechKAN still incurs higher computational cost than MLPs and some KAN variants Our source code is publicly available at https://github.com/hoangthangta/All-KAN.