Pratanu Roy

Wenqian Chen, Yucheng Fu, Michael Penwarden et al.

Learning solution operators for systems with complex, varying geometries and parametric physical settings is a central challenge in scientific machine learning. In many-query regimes such as design optimization, control and inverse problems, surrogate modeling must generalize across geometries while allowing flexible evaluation at arbitrary spatial locations. In this work, we propose Arbitrary Geometry-encoded Transformer (ArGEnT), a geometry-aware attention-based architecture for operator learning on arbitrary domains. ArGEnT employs Transformer attention mechanisms to encode geometric information directly from point-cloud representations with three variants-self-attention, cross-attention, and hybrid-attention-that incorporates different strategies for incorporating geometric features. By integrating ArGEnT into DeepONet as the trunk network, we develop a surrogate modeling framework capable of learning operator mappings that depend on both geometric and non-geometric inputs without the need to explicitly parametrize geometry as a branch network input. Evaluation on benchmark problems spanning fluid dynamics, solid mechanics and electrochemical systems, we demonstrate significantly improved prediction accuracy and generalization performance compared with the standard DeepONet and other existing geometry-aware saurrogates. In particular, the cross-attention transformer variant enables accurate geometry-conditioned predictions with reduced reliance on signed distance functions. By combining flexible geometry encoding with operator-learning capabilities, ArGEnT provides a scalable surrogate modeling framework for optimization, uncertainty quantification, and data-driven modeling of complex physical systems.

Pratanu Roy, Stephen Castonguay

The use of deep learning methods in scientific computing represents a potential paradigm shift in engineering problem solving. One of the most prominent developments is Physics-Informed Neural Networks (PINNs), in which neural networks are trained to satisfy partial differential equations (PDEs). While this method shows promise, the standard version has been shown to struggle in accurately predicting the dynamic behavior of time-dependent problems. To address this challenge, methods have been proposed that decompose the time domain into multiple segments, employing a distinct neural network in each segment and directly incorporating continuity between them in the loss function of the minimization problem. In this work we introduce a method to exactly enforce continuity between successive time segments via a solution ansatz. This hard constrained sequential PINN (HCS-PINN) method is simple to implement and eliminates the need for any loss terms associated with temporal continuity. The method is tested for a number of benchmark problems involving both linear and non-linear PDEs. Examples include various first order time dependent problems in which traditional PINNs struggle, namely advection, Allen-Cahn, and Korteweg-de Vries equations. Furthermore, second and third order time-dependent problems are demonstrated via wave and Jerky dynamics examples, respectively. Notably, the Jerky dynamics problem is chaotic, making the problem especially sensitive to temporal accuracy. The numerical experiments conducted with the proposed method demonstrated superior convergence and accuracy over both traditional PINNs and the soft-constrained counterparts.

Sumanta Roy, Stephen T. Castonguay, Pratanu Roy et al.

We present $ϕ-$DeepONet, a physics-informed neural operator designed to learn mappings between function spaces that may contain discontinuities or exhibit non-smooth behavior. Classical neural operators are based on the universal approximation theorem which assumes that both the operator and the functions it acts on are continuous. However, many scientific and engineering problems involve naturally discontinuous input fields as well as strong and weak discontinuities in the output fields caused by material interfaces. In $ϕ$-DeepONet, discontinuities in the input are handled using multiple branch networks, while discontinuities in the output are learned through a nonlinear latent embedding of the interface. This embedding is constructed from a {\it one-hot} representation of the domain decomposition that is combined with the spatial coordinates in a modified trunk network. The outputs of the branch and trunk networks are then combined through a dot product to produce the final solution, which is trained using a physics- and interface-informed loss function. We evaluate $ϕ$-DeepONet on several one- and two-dimensional benchmark problems and demonstrate that it delivers accurate and stable predictions even in the presence of strong interface-driven discontinuities.

Seung Whan Chung, Stephen Castonguay, Sumanta Roy et al.

Physics-informed neural networks (PINNs) have emerged as a flexible framework for solving partial differential equations, but their performance on interface problems remains challenging because continuity and flux conditions are typically imposed through soft penalty terms. The standard soft-constraint formulation leads to imperfect interface enforcement and degraded accuracy near interfaces. We introduce two ansatz-based hard-constrained PINN formulations for interface problems that embed the interface physics into the solution representation and thereby decouple interface enforcement from PDE residual minimization. The first, termed the windowing approach, constructs the trial space from compactly supported windowed subnetworks so that interface continuity and flux balance are satisfied by design. The second, called the buffer approach, augments unrestricted subnetworks with auxiliary buffer functions that enforce boundary and interface constraints at discrete points through a lightweight correction. We study these formulations on one- and two-dimensional elliptic interface benchmarks and compare them with soft-constrained baselines. In one-dimensional problems, hard constraints consistently improve interface fidelity and remove the need for loss-weight tuning; the windowing approach attains very high accuracy (as low as $O(10^{-9})$) on simple structured cases, whereas the buffer approach remains accurate ($\sim O(10^{-5})$) across a wider range of source terms and interface configurations. In two dimensions, the buffer formulation is shown to be more robust because it enforces constraints through a discrete buffer correction, as the windowing construction becomes more sensitive to overlap and corner effects and over-constrains the problem. This positions the buffer method as a straightforward and geometrically flexible approach to complex interface problems.

Sumanta Roy, Chandrasekhar Annavarapu, Pratanu Roy et al.

We present an efficient physics-informed neural networks (PINNs) framework, termed Adaptive Interface-PINNs (AdaI-PINNs), to improve the modeling of interface problems with discontinuous coefficients and/or interfacial jumps. This framework is an enhanced version of its predecessor, Interface PINNs or I-PINNs (Sarma et al.; https://dx.doi.org/10.2139/ssrn.4766623), which involves domain decomposition and assignment of different predefined activation functions to the neural networks in each subdomain across a sharp interface, while keeping all other parameters of the neural networks identical. In AdaI-PINNs, the activation functions vary solely in their slopes, which are trained along with the other parameters of the neural networks. This makes the AdaI-PINNs framework fully automated without requiring preset activation functions. Comparative studies on one-dimensional, two-dimensional, and three-dimensional benchmark elliptic interface problems reveal that AdaI-PINNs outperform I-PINNs, reducing computational costs by 2-6 times while producing similar or better accuracy.