Diversity-Aware Adaptive Collocation for Physics-Informed Neural Networks via Sparse QUBO Optimization and Hybrid Coresets
Authors: Hadi Salloum, Maximilian Mifsud Bonici, Sinan Ibrahim, Pavel Osinenko, Alexei Kornaev
Organizations: Research Center for Artificial Intelligence, Innopolis University, Innopolis, Russia · Moscow Center for Advanced Studies, 20, Kulakova Str., Moscow, Russia · Laboratory of Quantum Computing, Innopolis University, Innopolis, Russia · Q-Deep, Kazan, Russia · Center for Engineering Systems and Sciences, Moscow, Russia · Central University and Center for Engineering Systems and Sciences, Moscow, Russia · The Center for Top-Level Educational Programs in AI, Innopolis University, Innopolis, Russia · Research Center for Artificial Intelligence, National Medical Research Center of Oncology, Moscow, Russia
Physics-Informed Neural Networks (PINNs) enforce governing equations by penalizing PDE residuals at interior collocation points, but standard collocation strategies - uniform sampling and residual-based adaptive refinement - can oversample smooth regions, produce highly correlated point sets, and incur unnecessary training cost. We reinterpret collocation selection as a coreset construction problem: from a large candidate pool, select a fixed-size subset that is simultaneously informative (high expected impact on reducing PDE error) and diverse (low redundancy under a space-time similarity notion). We formulate this as a QUBO/BQM objective with linear terms encoding residual-based importance and quadratic terms discouraging redundant selections. To avoid the scalability issues of dense k-hot QUBOs, we propose a sparse graph-based BQM built on a kNN similarity graph and an efficient repair procedure that enforces an exact collocation budget. We further introduce hybrid coverage anchors to guarantee global PDE enforcement. We evaluate the method on the 1D time-dependent viscous Burgers equation with shock formation and report both accuracy and end-to-end time-to-accuracy, including a timing breakdown of selection overhead. Results demonstrate that sparse and hybrid formulations reduce selection overhead relative to dense QUBOs while matching or improving accuracy at fixed collocation budgets.
Physics-Informed Neural Networks (PINNs) have been recognized as a mesh-free alternative to solve partial differential equations where physics information is incorporated. However, in dealing with problems characterized by high stiffness or shock-dominated dynamics, traditional PINNs have been found to have limitations, including unbalanced training and inaccuracy in solution, even with small physics residuals. In this research, we seek to address these limitations using the viscous Burgers' equation with low viscosity and the Allen-Cahn equation as test problems. In addressing unbalanced training, we have developed a new adaptive loss balancing scheme using smoothed gradient norms to ensure satisfaction of initial and boundary conditions. Further, to address inaccuracy in the solution, we have developed an adaptive residual-based collocation scheme to improve the accuracy of solutions in the regions with high physics residuals. The proposed new approach significantly improves solution accuracy with consistent satisfaction of physics residuals. For instance, in the case of Burgers' equation, the relative L2 error is reduced by about 44 percent compared to traditional PINNs, while for the Allen-Cahn equation, the relative L2 error is reduced by approximately 70 percent. Additionally, we show the trustworthy solution comparison of the proposed method using a robust finite difference solver.
Amortizing physics-informed neural networks (PINNs) across related PDEs requires describing each equation to a reusable solver. Coefficient vectors encode numerical parameters in predefined slots, leaving operator and cross-field assignments implicit. We make these relationships explicit in an operator graph, with nodes for fields, derivatives, terms, and residuals and coefficients retained as term attributes. A graph hypernetwork generates diagonal codes that initialize a meta-trained factorized PINN for each target equation. Meta-training and target-specific adaptation use governing equations and prescribed conditions without solution labels. We compare coefficient-vector, DeepSets-based term-set, and graph conditioning by solution accuracy within a fixed adaptation budget. In scalar convection-diffusion-reaction problems, both term-based descriptors improve high-reaction accuracy, with similar performance. In two-field Fisher-KPP, meta-training sees uncoupled and one-way systems; after 3,000 adaptation steps on unseen two-way coupling, the graph's mean final error is 35.7% below the term set and 67.7% below the coefficient vector. In a fixed-structure capacitively coupled plasma model, the coefficient vector performs best. These results support extending coefficient conditioning with explicit equation relationships for physics-based solver adaptation.
Physics-informed neural networks (PINNs) often rely on over-parameterized models to optimize coupled solution and differential-residual objectives, leaving unclear how much capacity is necessary and what pruning should preserve. We study foresight pruning at initialization for sparse PirateNet PDE solvers. Standard neural tangent kernel spectrum-aware pruning (NTK-SAP) aims to preserve output-side training dynamics but may overlook parameters whose main influence arises through derivatives in the governing equations. We introduce physics-informed spectrum-aware pruning (PI-SAP), which assigns saliency using sensitivity of the PDE residual. Experiments on the Gray-Scott equations, complex Ginzburg-Landau equation, Burgers' equation, and linear convection equation show that PI-SAP more consistently preserves Gray-Scott residual fidelity and is competitive under aggressive sparsity. However, no criterion is uniformly optimal across equations or sparsity levels. Small-batch PINN-NTK diagnostics further show that residual fidelity, solution accuracy, and kernel conditioning are distinct objectives, motivating pruning methods that explicitly balance solution-side and residual-side training dynamics during optimization.
Ahmad Ishaque Karimi, Uvini Balasuriya Mudiyanselage, Kookjin Lee
School of Computing and Augmented Intelligence Arizona State University Tempe, USA