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IsL2Physics-InformedLossAlwaysSuitablefor TrainingPhysics-InformedNeuralNetwork?

Neural Information Processing Systems

In particular, we leverage the concept of stability in the literature of partial differential equation tostudy the asymptotic behavior ofthe learned solution asthe loss approaches zero. Withthis concept, we study animportant class of high-dimensional non-linear PDEs in optimal control, the Hamilton-JacobiBellman (HJB) Equation, and provethat for generalLp Physics-Informed Loss, a wide class of HJB equation is stable only ifp is sufficiently large.


A Convex Relaxation Barrier to Tight Robustness Verification of Neural Networks

Neural Information Processing Systems

Verification of neural networks enables us to gauge their robustness against adversarial attacks. Verification algorithms fall into two categories: exact verifiers that run in exponential time and relaxed verifiers that are efficient but incomplete. In this paper, we unify all existing LP-relaxed verifiers, to the best of our knowledge, under a general convex relaxation framework. This framework works for neural networks with diverse architectures and nonlinearities and covers both primal and dual views of neural network verification. Next, we perform large-scale experiments, amounting to more than 22 CPU-years, to obtain exact solution to the convex-relaxed problem that is optimal within our framework for ReLU networks. We find the exact solution does not significantly improve upon the gap between PGD and existing relaxed verifiers for various networks trained normally or robustly on MNIST and CIFAR datasets. Our results suggest there is an inherent barrier to tight verification for the large class of methods captured by our framework. We discuss possible causes of this barrier and potential future directions for bypassing it.


Dynamics of SGD with Stochastic Polyak Stepsizes: Truly Adaptive Variants and Convergence to Exact Solution

Neural Information Processing Systems

Recently Loizou et al. (2021), proposed and analyzed stochastic gradient descent (SGD) with stochastic Polyak stepsize (SPS). The proposed SPS comes with strong convergence guarantees and competitive performance; however, it has two main drawbacks when it is used in non-over-parameterized regimes: (i) It requires a priori knowledge of the optimal mini-batch losses, which are not available when the interpolation condition is not satisfied (e.g., regularized objectives), and (ii) it guarantees convergence only to a neighborhood of the solution. In this work, we study the dynamics and the convergence properties of SGD equipped with new variants of the stochastic Polyak stepsize and provide solutions to both drawbacks of the original SPS. We first show that a simple modification of the original SPS that uses lower bounds instead of the optimal function values can directly solve issue (i). On the other hand, solving issue (ii) turns out to be more challenging and leads us to valuable insights into the method's behavior. We show that if interpolation is not satisfied, the correlation between SPS and stochastic gradients introduces a bias, which effectively distorts the expectation of the gradient signal near minimizers, leading to non-convergence - even if the stepsize is scaled down during training. To fix this issue, we propose DecSPS, a novel modification of SPS, which guarantees convergence to the exact minimizer - without a priori knowledge of the problem parameters. For strongly-convex optimization problems, DecSPS is the first stochastic adaptive optimization method that converges to the exact solution without restrictive assumptions like bounded iterates/gradients.


Model, sample, and epoch-wise descents: exact solution of gradient flow in the random feature model

Neural Information Processing Systems

Recent evidence has shown the existence of a so-called double-descent and even triple-descent behavior for the generalization error of deep-learning models. This important phenomenon commonly appears in implemented neural network architectures, and also seems to emerge in epoch-wise curves during the training process. A recent line of research has highlighted that random matrix tools can be used to obtain precise analytical asymptotics of the generalization (and training) errors of the random feature model. In this contribution, we analyze the whole temporal behavior of the generalization and training errors under gradient flow for the random feature model. We show that in the asymptotic limit of large system size the full time-evolution path of both errors can be calculated analytically. This allows us to observe how the double and triple descents develop over time, if and when early stopping is an option, and also observe time-wise descent structures. Our techniques are based on Cauchy complex integral representations of the errors together with recent random matrix methods based on linear pencils.


Wavelet-Accelerated Physics-Informed Quantum Neural Network for Multiscale Partial Differential Equations

Gupta, Deepak, Pandey, Himanshu, Behera, Ratikanta

arXiv.org Artificial Intelligence

This work proposes a wavelet-based physics-informed quantum neural network framework to efficiently address multiscale partial differential equations that involve sharp gradients, stiffness, rapid local variations, and highly oscillatory behavior. Traditional physics-informed neural networks (PINNs) have demonstrated substantial potential in solving differential equations, and their quantum counterparts, quantum-PINNs, exhibit enhanced representational capacity with fewer trainable parameters. However, both approaches face notable challenges in accurately solving the multiscale features. Furthermore, their reliance on automatic differentiation for constructing loss functions introduces considerable computational overhead, resulting in longer training times. To overcome these challenges, we developed a wavelet-accelerated physics-informed quantum neural network that eliminates the need for automatic differentiation, significantly reducing computational complexity. The proposed framework incorporates the multiresolution property of wavelets within the quantum neural network architecture, thereby enhancing the network's ability to effectively capture both local and global features of multiscale problems. Numerical experiments demonstrate that our proposed method achieves superior accuracy while requiring less than five percent of the trainable parameters compared to classical wavelet-based PINNs, resulting in faster convergence. Moreover, it offers three to five times speed-up compared to existing quantum PINNs, highlighting the potential of the proposed approach for solving challenging multiscale and oscillatory problems efficiently.



Stabilizing PDE--ML coupled systems

Qadeer, Saad, Stinis, Panos, Wan, Hui.

arXiv.org Artificial Intelligence

Partial differential equations (PDEs) are an essential modeling tool in engineering and physical sciences. The numerical methods used for solving the more descriptive and sophisticated of these models comprise many computationally expensive modules. Machine learning (ML) provides a way of replacing some of these modules by surrogates that are much more efficient at the time of inference. The resulting PDE-ML coupled systems, however, can be highly susceptible to instabilities [1-3]. Efforts towards ameliorating these have mostly concentrated on improving the accuracy of the surrogates, imbuing them with additional structure, or introducing problem-specific stabilizers, and have garnered limited success [4-7]. In this article, we study a prototype problem to understand the mathematical subtleties involved in PDE-ML coupling, and draw insights that can help with more complex systems.