Operator learning in scientific machine learning is concerned with approximation of maps between infinite-dimensional function spaces; such maps frequently arise as the solution operators of partial differential equations (PDEs). Neural operators have demonstrated broad empirical success at approximating such maps from data. However, most existing neural operator architectures enforce boundary conditions indirectly through training from data even though the boundary condition is often known exactly. Furthermore, existing modifications and approaches that do enforce boundary conditions explicitly suffer from impractical restrictions, including boundary smoothness, uniform grids, and separable, box-like domains. In this work, we propose an architecture which, independently of training, satisfies homogeneous Dirichlet boundary conditions, whilst simultaneously retaining the expressivity of existing kernel-integral neural operator architectures. This is achieved by enforcing the property that the output of each layer is contained in the span of a subset of the homogeneous Dirichlet eigenfunctions of the Laplacian on the output domain. The method requires only that the output domain be bounded with Lipschitz boundary and places no restriction on the choice of discretization, making it applicable to arbitrary mesh data and general geometries. We prove universal approximation for the resulting architecture; furthermore the approach we adopt in the analysis proves universality for a broad class of kernel-integral neural operators thereby uniting existing theory for a variety of operator learning methods. We validate the proposed method on maps defined by the coefficient to solution map in 2D PDEs: Darcy flow on a square domain and the Helmholtz equation on a circular domain. Comparisons are made with alternative methods.
We study score learning for reflected diffusion on bounded domains. Reflection keeps trajectories feasible but does not ensure that the learned score satisfies the boundary behavior implied by the forward process. With implicit score matching, integration by parts leaves a boundary term, and we show that it depends on one scalar at each boundary point: the diffusion- weighted normal component of the score, or conormal trace. The no-flux condition fixes this value while leaving the re- maining boundary components unrestricted; under anisotropic diffusion it generally differs from the ordinary normal score component. On hyperrectangles, our parametrization enforces the required trace without additional trainable parameters or a stochastic boundary estimator and, under regularity assump- tions, can represent the true score, whereas fixing an incorrect value creates an error that more data cannot remove. We ex- tend the construction to simplices and polygonal domains and identify reflection masking: hard reflection can keep samples feasible even when the learned trace is wrong, so post-reflection metrics may hide the error. Experiments show the clearest separation with less frequent reflection, anisotropic diffusion, and mass near intersections of constraints; under full reflection, final sample placement improves inconsistently, illustrating how hard repair can mask boundary-score errors and decouple score accuracy from downstream generation quality.
Romal Ramadhan, Seyyed A. Hosseini, Larry W. Lakecs.LG physics.geo-ph
Accurate prediction of bottom-hole pressure (BHP) and CO2 plume migration is essential for safe geological carbon storage, yet practical simulations often rely on truncated domains where artificial boundaries distort pressure diffusion and CO2 saturation footprints. In this study, we evaluate how boundary-condition fidelity affects BHP and CO2 plume prediction by comparing ten reduced-domain boundary treatments against full-domain reference simulations in homogeneous and heterogeneous reservoirs. We test uniform pore-volume multipliers, transmissibility modifiers, corner-adjusted pore-volume corrections, layered corrections, and gradual modifiers using BHP RMSE, NRMSE, peak pressure deviation, and plume Intersection over Union (IoU) as performance metrics. Our results show that conserving corner pore volume is the most important requirement for truncated-domain modeling. We find that uniform treatments which neglect corner storage generate large pressure errors, with BHP RMSE of 362 to 382 psi in the homogeneous model and 250 to 304 psi in the heterogeneous model, and yield plume IoU values near 0.80 to 0.84, indicating roughly 16 to 20% of the combined plume area is misrepresented. Corner-adjusted scenarios substantially reduce pressure errors and raise plume IoU above 0.94, but we observe that transmissibility correction is not universally beneficial. In homogeneous reservoirs, uniform transmissibility adjustment improves pressure fidelity; in heterogeneous reservoirs, it can over-restrict flow across variable-permeability boundary faces, increasing BHP error and contracting the predicted plume. We find the gradual modifier with transmissibility correction provides the most consistent performance, achieving BHP NRMSE below 3.7% and plume IoU above 0.97 in both reservoir types.
Physics-informed neural networks (PINNs) provide an effective way to solve partial differential equations (PDEs) by embedding physical principles into the learning process. However, the conventional PINN formulation, in which all constraints are imposed as soft penalty terms within a composite loss, often exhibits slow convergence, sensitivity to loss weight scaling, and inaccurate boundary enforcement due to poor conditioning of the optimization landscape. To address these limitations, this study proposes a unified hard--soft physics--informed neural network (HSPINN) with adaptive loss weighting. In this framework, Dirichlet and periodic boundary conditions are enforced exactly by construction through analytical or polynomial lifting, masking functions, and periodic feature mappings, while the governing PDE residuals, Neumann fluxes, and initial conditions are treated as soft constraints. An inverse-share softmax strategy dynamically balances the relative importance of individual loss components during training, eliminating manual penalty tuning and improving gradient stability. This formulation ensures boundary admissibility throughout optimization and enhances convergence efficiency and numerical robustness. Applications to representative elliptic (Poisson), parabolic (Burgers), and hyperbolic (convection with periodic boundaries) problems demonstrate that HSPINN consistently achieves faster convergence, higher accuracy, and greater stability than conventional PINNs, establishing a general and scalable foundation for physics-constrained deep learning across science and technology.