Physics-constrained neural networks for surrogate modeling of lossless periodic structures

While physics-informed neural networks (PINNs) have shown strong potential for process modeling, physical equations are only enforced as soft constraints during training, and thus, they do not guarantee constraint satisfaction at inference. We propose a framework, called piecewise-linear Karush--Kuhn--Tucker hard-constrained PINNs (PL-KKT-hPINNs), that strictly enforces nonlinear equality constraints through piecewise-linear projection. This extends the KKT-hPINN framewor, which exactly enforces linear equalities through the Karush--Kuhn--Tucker (KKT) conditions associated with orthogonally projecting neural network outputs onto the constraint feasible region. The method is demonstrated on a continuous stirred-tank reactor (CSTR) case study for both one and two inputs. Results show that PL-KKT-hPINN preserves predictive accuracy comparable to that of a standard neural network while achieving substantially lower constraint violations. In addition, the proposed model shows improved robustness in low-data regimes, yielding lower RMSE than the unconstrained neural network for limited training sample sizes. These results demonstrate that PL-KKT-hPINN provides a computationally efficient and physically consistent framework for surrogate modeling of nonlinear chemical engineering systems.

Convection-dominated convection-diffusion problems often develop thin layers, where the solution has sharp transition profiles and its derivatives are highly localized. This creates a structural mismatch for standard physics-informed neural networks (PINNs), whose trial spaces are not designed to match the value--derivative structure of such layers. We propose a Layer-Resolving XNet Physics-Informed Neural Network (LRX-PINN) based on integrated Cauchy activations. The proposed basis is transition-type at the solution level, while its derivative recovers a localized Cauchy kernel. We show that this structure matches the scaling of convection-dominated layers, inherits the Cauchy approximation mechanism at the derivative-profile level, and identifies $d/\|w\|$ as the effective physical width of a ridge neuron. For analytic layer profiles, this yields derivative-stable exponential approximation in the stretched coordinate and a layer-scaled estimate for the strong residual of the singularly perturbed operator. Numerical experiments on several convection-dominated benchmarks show that LRX-PINN achieves higher accuracy than PIKAN and Fourier-feature PINNs while using less than $30\%$ of their trainable parameters. On more challenging benchmarks, embedding the proposed representation into hp-VPINN-based frameworks further improves the best results obtained by existing hp-VPINN-based baselines without changing their original loss functionals or stabilization strategies. These results show that neural representations aligned with layer structure provide a compact and effective approach for convection-dominated problems.

Physics-informed neural networks (PINNs) for coupled multiphysics systems suffer systematic accuracy degradation as inter-equation coupling strengthens. We provide a theoretical explanation through neural tangent kernel (NTK) analysis: for linearly coupled systems, the standard NTK's spectral radius grows as $Ω(γ^2)$ with coupling strength $γ$, shrinking the stable learning rate, while block-diagonal Gauss--Newton (GN) preconditioning yields a preconditioned NTK $K_P = JH^{+}J^\top$ whose spectral radius is bounded by $S$ (number of networks), independent of $γ$. Adam's diagonal preconditioning destroys this projector structure -- inflating $λ_{\max}$ far above $S$ for any coupling type -- and its residual-dynamics kernel grows as $Θ(γ)$, placing its stable learning rate strictly between gradient descent and GN. For one-way coupling the limitation is class-wide: no diagonal preconditioner, fixed or adaptive, halves the driving residual in fewer than $Ω(γ)$ iterations ($Ω(γ^2)$ if fixed), whereas block-diagonal GN requires $O(1)$. We verify $Ω(γ^2)$ growth across linearly coupled benchmarks and confirm $λ_{\max}(K_P) = S$ in all three 1D systems, including nonlinearly coupled NP+P. Combining the Kronecker-preconditioned optimizer SOAP with inverse-gradient-norm loss balancing (SOAP+GradNorm) yields coupling-robust accuracy: across 222 experiments spanning three 1D systems and a 2D electroosmotic flow benchmark, SOAP+GradNorm maintains final-epoch $L_2$ accuracy across coupling strengths, with $\leq 2.3\times$ degradation in nonlinear NP+P while Adam+GradNorm fails ($L_2 > 0.1$). SOAP+GradNorm further scales to a 2D, 6-PDE electroosmotic flow at EDL-resolved conditions down to $\varepsilon = 0.01$ -- a regime all prior PINN electrokinetics studies have avoided -- where Adam+GradNorm fails entirely ($L_2 > 0.3$).