Neural operators applied to transient-dynamics PDEs with strong discontinuities exhibit autoregressive instability: in concrete-penetration stress-field prediction, the wavelet neural operator (WNO) diverges in autoregressive rollout, while MeshGraphNets collapse to zero predictions. WNO's instability stems from the lack of a structural constraint on the spectral radius of its propagation operator; the Fourier neural operator (FNO) is stable in these measurements but only emergently, not by construction. We propose a constitutive Markov physics-informed neural operator (MPNO) modeling one-step evolution as a Markov (row-stochastic) propagation operator. Physics-coupled edge weights (acoustic-impedance harmonic mean, contact area, and traction amplitude) encode material-interface constitutive information into a nonnegative symmetric adjacency matrix W; after normalizing the graph Laplacian L = D - W by lambda_max, the propagator P = I - alpha*L~ is constructively constrained to spectral radius rho(P) <= 1, suppressing exponential amplification of autoregressive errors. Stability is thus a designable architectural property, not an optimized loss objective. On three PDEs (Burgers and two-dimensional transverse-section concrete penetration), MPNO rolls out stably with bounded error on all test seeds at 100/135/165 m/s; the single-step relative L2 error is 0.7304 +/- 0.0008, better than WNO and comparable to FNO at about one quarter of FNO's parameters. The edge-weight formula transfers across scenarios by replacing material-property variables. With about 20K parameters, MPNO delivers roughly 10^5x inference speedup over LS-DYNA.
Forward uncertainty propagation in complex physical systems can induce structured covariance across field-valued outputs. For a probabilistic surrogate, the total predictive covariance comprises the covariance of conditional means across input realizations and the average conditional predictive covariance. Probabilistic DeepONet (Prob-DeepONet) provides lightweight uncertainty quantification by predicting pointwise Gaussian means and variances in a single forward pass, but its conditional predictive covariance is restricted to a diagonal form. To represent cross-location conditional dependence without explicitly parameterizing a full high-dimensional covariance matrix, we develop a two-step mean-variance DeepONet (two-step MV-DeepONet) through two principal modifications. First, two-step training is used to decouple output-basis learning from the input-to-coefficient mapping, together with basis orthogonalization and subspace rotation. Second, Gaussian probabilistic modeling is transferred from the high-dimensional physical output space to the low-dimensional rotated coefficient space. Mapping these probabilistic coefficients through the shared basis induces a generally non-diagonal conditional predictive covariance in the physical output space while retaining single-pass inference. A Frobenius-norm error decomposition and corresponding upper bound identify low-rank covariance compressibility, trunk-subspace approximation, finite-sample statistical error, and coefficient-space covariance estimation as the principal factors governing covariance recovery. Numerical experiments on three representative problems governed by partial differential equations (PDEs) and a hypersonic blunt-body aerothermal problem show improved generalization, more structured uncertainty bands, and accurate recovery of off-diagonal correlation patterns compared with Prob-DeepONet.
Khemraj Shukla, George Em Karniadakiscs.LG math-ph math.GN
Deep Operator Networks (DeepONets; arXiv:1910.03193) typically encode an input function through point values on a fixed discretization. Building on the Topological DeepONet framework of Ismailov (arXiv:2603.11972), we replace point samples by continuous linear functionals drawn from the continuous dual of a Hausdorff locally convex space $({V},\{p_α\}_{α\in A})$, whose topology is generated by a point-separating family of seminorms rather than a single norm, and develop fixed and adaptive functional measurement systems. Measurements are combined with the coefficient-space Two-Step procedure of Lee and Shin (arXiv:2309.01020), while a training-only decoder and regularization stabilize the adaptive coordinates. We derive a discrete error decomposition separating measurement, output-basis, and neural-approximation errors, together with a Barron-rate refinement. The framework is evaluated on the antiderivative operator, a non-normable locally convex input space, heterogeneous Darcy flow, a controlled operator, and fixed-time and time-evolving Navier-Stokes vorticity operators. In the heterogeneous Darcy problem, the functional models retain nearly resolution-independent errors of 5.5-5.6% on unseen grids, while in the controlled problem adaptive measurements reduce the mean error below 1.2%. For the fixed-time Navier-Stokes problem, the Adaptive Topological DeepONet is the most accurate DeepONet-based model, attaining a mean relative $L^2$ error of 1.685% +/- 0.017% using 128 functional coordinates. A comparably sized Fourier neural operator (FNO; arXiv:2010.08895) achieves the lower error 0.832% +/- 0.172%, but requires the full 64x64 input field, twice the training time, and 10.7x greater peak GPU memory. The formulation provides compact, interpretable, and discretization-portable coordinates in the continuous dual $V'$, including for non-normable input spaces.
Vijay Yadav, Madhu Priya, Manish Dev Shrimali +1cs.LG cond-mat.soft
The spatiotemporal evolution of many physical, chemical, and biological systems is described by nonlinear partial differential equations (PDEs). Recently, deep neural network-based surrogate models have gained increasing interest as efficient alternatives to computationally expensive traditional numerical solvers. In this work, we propose an attention-based, physics-guided convolutional neural network as a surrogate model to learn the microstructural evolution of such systems. We train the model to accurately predict the full time-evolution of phase separation in binary mixtures governed by the Cahn-Hilliard equation. We show that predictions from our trained surrogate model remain stable and accurate over long-time rollouts for both critical and off-critical mixtures and preserve the mixture composition throughout evolution. We also show that our model accurately captures the growth of domain size and is consistent with the Lifshitz-Slyozov domain-growth law. The prediction results demonstrate the effectiveness of the proposed framework for modeling systems with conserved kinetics and can be extended to other complex dynamical systems.
Geometry is central to PDE-governed systems, motivating shape optimization and inversion. Classical pipelines conduct costly forward simulation with geometry processing, requiring substantial expert effort. Neural surrogates accelerate forward analysis but do not close the loop because gradients from objectives to geometry are often unavailable. Existing differentiable methods either rely on restrictive parameterizations or unstable latent optimization driven by scalar objectives, limiting interpretability and part-wise control. To address these challenges, we propose Geometry-Aware Neural Optimizer (GANO), an end-to-end differentiable framework that unifies geometry representation, field-level prediction, and automated optimization/inversion in a single latent-space loop. GANO encodes shapes with an auto-decoder and stabilizes latent updates via a denoising mechanism, and a geometry-injected surrogate provides a reliable gradient pathway for geometry updates. Moreover, GANO supports part-wise control through null-space projection and uses remeshing-free projection to accelerate geometry processing. We further prove that denoising induces an implicit Jacobian regularization that reduces decoder sensitivity, yielding controlled deformations. Experiments on three benchmarks spanning 2D Helmholtz, 2D airfoil, and 3D vehicles show state-of-the-art accuracy and stable, controllable updates, achieving up to +55.9% lift-to-drag improvement for airfoils and ~7% drag reduction for vehicles.