Dual Cone Gradient Descent for Training Physics-Informed Neural Networks

Physics-informed neural networks (PINNs) have emerged as a prominent approach for solving partial differential equations (PDEs) by minimizing a combined loss function that incorporates both boundary loss and PDE residual loss. Despite their remarkable empirical performance in various scientific computing tasks, PINNs often fail to generate reasonable solutions, and such pathological behaviors remain difficult to explain and resolve. In this paper, we identify that PINNs can be adversely trained when gradients of each loss function exhibit a significant imbalance in their magnitudes and present a negative inner product value. To address these issues, we propose a novel optimization framework, Dual Cone Gradient Descent (DCGD), which adjusts the direction of the updated gradient to ensure it falls within a dual cone region. This region is defined as a set of vectors where the inner products with both the gradients of the PDE residual loss and the boundary loss are non-negative. Theoretically, we analyze the convergence properties of DCGD algorithms in a non-convex setting. On a variety of benchmark equations, we demonstrate that DCGD outperforms other optimization algorithms in terms of various evaluation metrics. In particular, DCGD achieves superior predictive accuracy and enhances the stability of training for failure modes of PINNs and complex PDEs, compared to existing optimally tuned models. Moreover, DCGD can be further improved by combining it with popular strategies for PINNs, including learning rate annealing and the Neural Tangent Kernel (NTK).

On diffusion-based generative models and their error bounds: The log-concave case with full convergence estimates

We provide full theoretical guarantees for the convergence behaviour of diffusion-based generative models under the assumption of strongly logconcave data distributions while our approximating class of functions used for score estimation is made of Lipschitz continuous functions. We demonstrate via a motivating example, sampling from a Gaussian distribution with unknown mean, the powerfulness of our approach. In this case, explicit estimates are provided for the associated optimization problem, i.e. score approximation, while these are combined with the corresponding sampling estimates. As a result, we obtain the best known upper bound estimates in terms of key quantities of interest, such as the dimension and rates of convergence, for the Wasserstein-2 distance between the data distribution (Gaussian with unknown mean) and our sampling algorithm. Beyond the motivating example and in order to allow for the use of a diverse range of stochastic optimizers, we present our results using an $L^2$-accurate score estimation assumption, which crucially is formed under an expectation with respect to the stochastic optimizer and our novel auxiliary process that uses only known information. This approach yields the best known convergence rate for our sampling algorithm.

Langevin dynamics based algorithm e-TH$\varepsilon$O POULA for stochastic optimization problems with discontinuous stochastic gradient

We introduce a new Langevin dynamics based algorithm, called e-TH$\varepsilon$O POULA, to solve optimization problems with discontinuous stochastic gradients which naturally appear in real-world applications such as quantile estimation, vector quantization, CVaR minimization, and regularized optimization problems involving ReLU neural networks. We demonstrate both theoretically and numerically the applicability of the e-TH$\varepsilon$O POULA algorithm. More precisely, under the conditions that the stochastic gradient is locally Lipschitz in average and satisfies a certain convexity at infinity condition, we establish non-asymptotic error bounds for e-TH$\varepsilon$O POULA in Wasserstein distances and provide a non-asymptotic estimate for the expected excess risk, which can be controlled to be arbitrarily small. Three key applications in finance and insurance are provided, namely, multi-period portfolio optimization, transfer learning in multi-period portfolio optimization, and insurance claim prediction, which involve neural networks with (Leaky)-ReLU activation functions. Numerical experiments conducted using real-world datasets illustrate the superior empirical performance of e-TH$\varepsilon$O POULA compared to SGLD, ADAM, and AMSGrad in terms of model accuracy.

Non-asymptotic estimates for TUSLA algorithm for non-convex learning with applications to neural networks with ReLU activation function

We consider non-convex stochastic optimization problems where the objective functions have super-linearly growing and discontinuous stochastic gradients. In such a setting, we provide a non-asymptotic analysis for the tamed unadjusted stochastic Langevin algorithm (TUSLA) introduced in Lovas et al. (2021). In particular, we establish non-asymptotic error bounds for the TUSLA algorithm in Wasserstein-1 and Wasserstein-2 distances. The latter result enables us to further derive non-asymptotic estimates for the expected excess risk. To illustrate the applicability of the main results, we consider an example from transfer learning with ReLU neural networks, which represents a key paradigm in machine learning. Numerical experiments are presented for the aforementioned example which supports our theoretical findings. Hence, in this setting, we demonstrate both theoretically and numerically that the TUSLA algorithm can solve the optimization problem involving neural networks with ReLU activation function. Besides, we provide simulation results for synthetic examples where popular algorithms, e.g. ADAM, AMSGrad, RMSProp, and (vanilla) SGD, may fail to find the minimizer of the objective functions due to the super-linear growth and the discontinuity of the corresponding stochastic gradient, while the TUSLA algorithm converges rapidly to the optimal solution.

Polygonal Unadjusted Langevin Algorithms: Creating stable and efficient adaptive algorithms for neural networks

We present a new class of adaptive stochastic optimization algorithms, which overcomes many of the known shortcomings of popular adaptive optimizers that are currently used for the fine tuning of artificial neural networks (ANNs). Its underpinning theory relies on advances of Euler's polygonal approximations for stochastic differential equations (SDEs) with monotone coefficients. As a result, it inherits the stability properties of tamed algorithms, while it addresses other known issues, e.g. vanishing gradients in ANNs. In particular, we provide an nonasymptotic analysis and full theoretical guarantees for the convergence properties of an algorithm of this novel class, which we named TH$\varepsilon$O POULA (or, simply, TheoPouLa). Finally, several experiments are presented with different types of ANNs, which show the superior performance of TheoPouLa over many popular adaptive optimization algorithms.