We introduce Causal Operator with Adaptive Solver Transformer (COAST), a novel neural operator learning method that leverages a causal language model (CLM) framework to dynamically adapt time steps. Our method predicts both the evolution of a system and its optimal time step, intelligently balancing computational efficiency and accuracy. We find that COAST generates variable step sizes that correlate with the underlying system intrinsicities, both within and across dynamical systems. Within a single trajectory, smaller steps are taken in regions of high complexity, while larger steps are employed in simpler regions. Across different systems, more complex dynamics receive more granular time steps. Benchmarked on diverse systems with varied dynamics, COAST consistently outperforms state-of-the-art methods, achieving superior performance in both efficiency and accuracy. This work underscores the potential of CLM-based intelligent adaptive solvers for scalable operator learning of dynamical systems.

Geological carbon sequestration (GCS) involves injecting CO$_2$ into subsurface geological formations for permanent storage. Numerical simulations could guide decisions in GCS projects by predicting CO$_2$ migration pathways and the pressure distribution in storage formation. However, these simulations are often computationally expensive due to highly coupled physics and large spatial-temporal simulation domains. Surrogate modeling with data-driven machine learning has become a promising alternative to accelerate physics-based simulations. Among these, the Fourier neural operator (FNO) has been applied to three-dimensional synthetic subsurface models. Here, to further improve performance, we have developed a nested Fourier-DeepONet by combining the expressiveness of the FNO with the modularity of a deep operator network (DeepONet). This new framework is twice as efficient as a nested FNO for training and has at least 80% lower GPU memory requirement due to its flexibility to treat temporal coordinates separately. These performance improvements are achieved without compromising prediction accuracy. In addition, the generalization and extrapolation ability of nested Fourier-DeepONet beyond the training range has been thoroughly evaluated. Nested Fourier-DeepONet outperformed the nested FNO for extrapolation in time with more than 50% reduced error. It also exhibited good extrapolation accuracy beyond the training range in terms of reservoir properties, number of wells, and injection rate.

Elastic geophysical properties (such as P- and S-wave velocities) are of great importance to various subsurface applications like CO$_2$ sequestration and energy exploration (e.g., hydrogen and geothermal). Elastic full waveform inversion (FWI) is widely applied for characterizing reservoir properties. In this paper, we introduce $\mathbf{\mathbb{E}^{FWI}}$, a comprehensive benchmark dataset that is specifically designed for elastic FWI. $\mathbf{\mathbb{E}^{FWI}}$ encompasses 8 distinct datasets that cover diverse subsurface geologic structures (flat, curve, faults, etc). The benchmark results produced by three different deep learning methods are provided. In contrast to our previously presented dataset (pressure recordings) for acoustic FWI (referred to as OpenFWI), the seismic dataset in $\mathbf{\mathbb{E}^{FWI}}$ has both vertical and horizontal components. Moreover, the velocity maps in $\mathbf{\mathbb{E}^{FWI}}$ incorporate both P- and S-wave velocities. While the multicomponent data and the added S-wave velocity make the data more realistic, more challenges are introduced regarding the convergence and computational cost of the inversion. We conduct comprehensive numerical experiments to explore the relationship between P-wave and S-wave velocities in seismic data. The relation between P- and S-wave velocities provides crucial insights into the subsurface properties such as lithology, porosity, fluid content, etc. We anticipate that $\mathbf{\mathbb{E}^{FWI}}$ will facilitate future research on multiparameter inversions and stimulate endeavors in several critical research topics of carbon-zero and new energy exploration. All datasets, codes and relevant information can be accessed through our website at https://efwi-lanl.github.io/

Data-driven FWI has been increasingly studied with various neural network architectures to improve accuracy and computational efficiency. Nevertheless, the applicability of pre-trained neural networks is severely restricted by potential discrepancies between the source function used in the field survey and the one utilized during training. Here, we develop a Fourier-enhanced deep operator network (Fourier-DeepONet) for FWI with the generalization of seismic sources, including the frequencies and locations of sources. Specifically, we employ the Fourier neural operator as the decoder of DeepONet, and we utilize source parameters as one input of Fourier-DeepONet, facilitating the resolution of FWI with variable sources. To test Fourier-DeepONet, we develop three new and realistic FWI benchmark datasets (FWI-F, FWI-L, and FWI-FL) with varying source frequencies, locations, or both. Our experiments demonstrate that compared with existing data-driven FWI methods, Fourier-DeepONet obtains more accurate predictions of subsurface structures in a wide range of source parameters. Moreover, the proposed Fourier-DeepONet exhibits superior robustness when handling data with Gaussian noise or missing traces and sources with Gaussian noise, paving the way for more reliable and accurate subsurface imaging across diverse real conditions.

Recently, U-shaped networks have dominated the field of medical image segmentation due to their simple and easily tuned structure. However, existing U-shaped segmentation networks: 1) mostly focus on designing complex self-attention modules to compensate for the lack of long-term dependence based on convolution operation, which increases the overall number of parameters and computational complexity of the network; 2) simply fuse the features of encoder and decoder, ignoring the connection between their spatial locations. In this paper, we rethink the above problem and build a lightweight medical image segmentation network, called SegNetr. Specifically, we introduce a novel SegNetr block that can perform local-global interactions dynamically at any stage and with only linear complexity. At the same time, we design a general information retention skip connection (IRSC) to preserve the spatial location information of encoder features and achieve accurate fusion with the decoder features. We validate the effectiveness of SegNetr on four mainstream medical image segmentation datasets, with 59\% and 76\% fewer parameters and GFLOPs than vanilla U-Net, while achieving segmentation performance comparable to state-of-the-art methods. Notably, the components proposed in this paper can be applied to other U-shaped networks to improve their segmentation performance.

Geologic Carbon Storage (GCS) is an important technology that aims to reduce the amount of carbon dioxide in the atmosphere. Multiphase flow in porous media is essential to understand CO2 migration and pressure fields in the subsurface associated with GCS. However, numerical simulation for such problems in 4D is computationally challenging and expensive, due to the multiphysics and multiscale nature of the highly nonlinear governing partial differential equations (PDEs). It prevents us from considering multiple subsurface scenarios and conducting real-time optimization. Here, we develop a Fourier-enhanced multiple-input neural operator (Fourier-MIONet) to learn the solution operator of the problem of multiphase flow in porous media. Fourier-MIONet utilizes the recently developed framework of the multiple-input deep neural operators (MIONet) and incorporates the Fourier neural operator (FNO) in the network architecture. Once Fourier-MIONet is trained, it can predict the evolution of saturation and pressure of the multiphase flow under various reservoir conditions, such as permeability and porosity heterogeneity, anisotropy, injection configurations, and multiphase flow properties. Compared to the enhanced FNO (U-FNO), the proposed Fourier-MIONet has 90% fewer unknown parameters, and it can be trained in significantly less time (about 3.5 times faster) with much lower CPU memory (< 15%) and GPU memory (< 35%) requirements, to achieve similar prediction accuracy. In addition to the lower computational cost, Fourier-MIONet can be trained with only 6 snapshots of time to predict the PDE solutions for 30 years. The excellent generalizability of Fourier-MIONet is enabled by its adherence to the physical principle that the solution to a PDE is continuous over time.

Deep neural operators can learn nonlinear mappings between infinite-dimensional function spaces via deep neural networks. As promising surrogate solvers of partial differential equations (PDEs) for real-time prediction, deep neural operators such as deep operator networks (DeepONets) provide a new simulation paradigm in science and engineering. Pure data-driven neural operators and deep learning models, in general, are usually limited to interpolation scenarios, where new predictions utilize inputs within the support of the training set. However, in the inference stage of real-world applications, the input may lie outside the support, i.e., extrapolation is required, which may result to large errors and unavoidable failure of deep learning models. Here, we address this challenge of extrapolation for deep neural operators. First, we systematically investigate the extrapolation behavior of DeepONets by quantifying the extrapolation complexity via the 2-Wasserstein distance between two function spaces and propose a new behavior of bias-variance trade-off for extrapolation with respect to model capacity. Subsequently, we develop a complete workflow, including extrapolation determination, and we propose five reliable learning methods that guarantee a safe prediction under extrapolation by requiring additional information -- the governing PDEs of the system or sparse new observations. The proposed methods are based on either fine-tuning a pre-trained DeepONet or multifidelity learning. We demonstrate the effectiveness of the proposed framework for various types of parametric PDEs. Our systematic comparisons provide practical guidelines for selecting a proper extrapolation method depending on the available information, desired accuracy, and required inference speed.

Pure data-driven deep learning models suffer from high training costs, error accumulation, and poor generalizability when predicting complex physical processes. A more promising way is to leverage our prior physics knowledge in scientific deep learning models, known as physics-informed deep learning (PiDL). In most PiDL frameworks, the physics prior is utilized to regularize neural network training by incorporating governing equations into the loss function. The resulting physical constraint, imposed in a soft manner, relies heavily on a proper setting of hyperparameters that weigh each loss term. To this end, we propose a new direction to leverage physics prior knowledge by ``baking'' the mathematical structure of governing equations into the neural network architecture, namely PDE-preserved neural network (PPNN). The discretized PDE is preserved in PPNN as convolutional residual networks formulated in a multi-resolution setting. This physics-inspired learning architecture endows PPNN with excellent generalizability and long-term prediction accuracy compared to the state-of-the-art black-box baselines. The effectiveness and merit of the proposed methods have been demonstrated over a handful of spatiotemporal dynamical systems governed by spatiotemporal PDEs, including reaction-diffusion, Burgers', and Navier-Stokes equations.

Physics-informed neural networks (PINNs) have shown to be an effective tool for solving forward and inverse problems of partial differential equations (PDEs). PINNs embed the PDEs into the loss of the neural network, and this PDE loss is evaluated at a set of scattered residual points. The distribution of these points are highly important to the performance of PINNs. However, in the existing studies on PINNs, only a few simple residual point sampling methods have mainly been used. Here, we present a comprehensive study of two categories of sampling: non-adaptive uniform sampling and adaptive nonuniform sampling. We consider six uniform sampling, including (1) equispaced uniform grid, (2) uniformly random sampling, (3) Latin hypercube sampling, (4) Halton sequence, (5) Hammersley sequence, and (6) Sobol sequence. We also consider a resampling strategy for uniform sampling. To improve the sampling efficiency and the accuracy of PINNs, we propose two new residual-based adaptive sampling methods: residual-based adaptive distribution (RAD) and residual-based adaptive refinement with distribution (RAR-D), which dynamically improve the distribution of residual points based on the PDE residuals during training. Hence, we have considered a total of 10 different sampling methods, including six non-adaptive uniform sampling, uniform sampling with resampling, two proposed adaptive sampling, and an existing adaptive sampling. We extensively tested the performance of these sampling methods for four forward problems and two inverse problems in many setups. Our numerical results presented in this study are summarized from more than 6000 simulations of PINNs. We show that the proposed adaptive sampling methods of RAD and RAR-D significantly improve the accuracy of PINNs with fewer residual points. The results obtained in this study can also be used as a practical guideline in choosing sampling methods.