Porous Media Flow

Multiphase flow in porous microstructures is central to CO$_2$ storage, fuel-cell operation, and flip-chip packaging. Predicting these flows remains challenging because wettability and complex pore geometry govern the nonlinear evolution of fluid interfaces. Machine learning holds substantial promise for advancing the field, but progress is constrained by scarce time-resolved 3D datasets and a lack of a unified workflow for training and evaluating models. To fill this critical gap, we introduce PoreML, an open-source framework unifying data generation, model training, and evaluation grounded in pore-scale physics. The framework comprises three core components. (a) A modern GPU-native lattice Boltzmann solver, validated against analytical solutions and published experiments, enables reproducible data generation. (b) A 3.3 TB dataset contains 560 simulation runs and 158,546 stored time steps across four application-driven scenarios. These trajectories span synthetic structures and geometries derived from micro-CT scans of real materials, covering diverse wetting conditions and viscosity ratios. (c) A unified learning framework evaluates one-step prediction and autoregressive rollouts. Its domain-specific evaluation protocols assess predictive accuracy and physical consistency. We evaluate five models of diverse architecture under these protocols. Two complementary challenges assess transfer to larger domains and from synthetic to micro-CT-derived structures. PoreML provides a shared foundation for machine-learning research on multiphase flow in porous media, with the aim of empowering the community to develop reliable predictive models and advance the field.

Transient pressure diffusion in heterogeneous porous media becomes difficult to resolve efficiently when permeability is discontinuous and spans several orders of magnitude. We develop a domain-decomposed random-feature evolutional deep neural network (DD RF-EDNN) that separates spatial approximation from temporal evolution. Permeability-informed random features are compressed into an orthonormal pressure space, and a conservative finite-volume operator is projected onto this space so that only the reduced coordinates are advanced in time. This formulation retains the dissipative structure of the discrete flow problem without repeated neural-network optimization. The analysis quantifies dictionary and singular-value truncation errors, proves contractivity under an energy-consistent dissipativity correction, and derives a conditional grid-level estimate for homogeneous dynamics and time-independent data admitting a steady lifting. Experiments on low-permeability inclusions, high-conductivity channels and blocks, and three-dimensional grids demonstrate consistent accuracy across distinct coefficient structures. The method reaches a final-time relative $L^2$ error of $9.54\times10^{-4}$ in the principal benchmark and maintains errors on the order of $10^{-2}$ at a permeability contrast of $10^3$. Numerical diagnostics further show that the observed error balance and temporal convergence are consistent with the analysis. These results support DD RF-EDNN as a structure-preserving and interpretable reduced formulation for transient simulations on prescribed heterogeneous media.

Neural operators are fast, differentiable surrogates for physical simulation, but their accuracy often degrades when domain geometry, size, or operating conditions differ from training. Supervised adaptation can recover accuracy, but even a small target set requires costly high-fidelity simulations. We therefore ask how pretraining and transfer can be designed together to reduce this deployment cost. LatentDDM first pretrains a neural operator to predict fields on small subdomains. For a new setting, it freezes this operator and trains only a lightweight module that composes the local predictions. We evaluate our method on two complementary problems: steady Darcy flow, where long-range pressure coupling must extend across increasingly large porous domains, and unsteady incompressible flow around a pitching airfoil, where rollout errors compound as target pitching frequencies exceed the training range. Compared with the capacity-matched models that process the full domain at once, LatentDDM's error is 36-56% lower on larger Darcy domains after adaptation with 16 target simulations. It also improves 20-step field rollouts in fast-pitching airfoil flow, both zero-shot and after few-shot calibration. These results identify the co-designed local pretraining and composition-level transfer as a promising design principle for physical foundation models.

Pore-scale flow governs transport and permeability behaviour in porous media engineering applications, yet repeated lattice Boltzmann method (LBM) simulation across many geometries and design queries remains costly for repeated deployment. This study formulates transient pore-scale flow prediction as a geometry-conditioned query-time operator and introduces QSGS-Transient-7606, a benchmark of 7,606 two-dimensional porous structures each paired with 30 logarithmically sampled LBM states. The proposed continuous-time pore-scale flow surrogate model (CT-PoreFlow) integrates topology-aware geometry encoding, compressed spectral mixing, and log-time conditioning with a late-time flux-calibration objective. On unseen test geometries, CT-PoreFlow achieves a velocity relative L2 of 0.2248 and a terminal permeability error of 12.81%. Frozen morphology and computed tomography image audits confirm reasonable cross-geometry robustness without fine-tuning. The surrogate is then embedded in an inverse design workflow, screening 9,216 generative adversarial network and diffusion candidates across 18 property targets prior to LBM verification. Guided GAN sampling attains 98.11% through-connectivity and 72.28% conditional design success, exceeding diffusion-based generation. The framework unifies transient flow prediction, transport-aware screening, and LBM-verified inverse design for porous media.

Inverse design of three-dimensional porous media is central to applications in filtration, catalysis, energy storage, fuel cells, thermal management, and biomedical scaffolds, but remains challenging because many distinct pore geometries can share similar porosity or permeability while small structural changes can strongly affect transport behaviour. This paper proposes a physics-guided generative AI framework for property-targeted porous media design, combining a property-aware variational autoencoder, a conditional latent diffusion model, and an independently trained differentiable structure-to-property surrogate. The framework learns a compact, physically informative latent design space, generates porous structures conditioned on target porosity and directional permeability, and refines generated samples using property-level feedback during denoising and decoding. Experiments on procedurally generated structures and real micro-CT porous-media datasets show improved target-property matching, directional permeability control, and property correlation compared with representative property-aware variational-autoencoder and latent-diffusion baselines. The results demonstrate a scalable route towards controllable inverse design of complex porous geometries and establish a foundation for simulation-informed generative AI tools in engineering and advanced materials discovery.

We develop QCPIKAN, the first quantum-classical physics-informed Kolmogorov-Arnold network designed to solve partial differential equations (PDEs). Built upon Chebyshev-polynomial KAN layers and parameterized quantum circuits, this hybrid framework embeds physical constraints into the training loss to enforce physical consistency. Our theoretical investigations grounded in approximation theory prove that this design accelerates high-frequency error convergence to an exponential rate and effectively mitigates numerical dispersion. We validate the framework across three typical seepage scenarios in porous media, including single-phase flow, component transport and two-phase flow. Compared with existing quantum-classical physics-informed neural networks, QCPIKAN achieves superior performance in global prediction accuracy, local error control, dynamic evolution tracking and displacement front localization. This work provides a robust and efficient alternative for solving complex PDEs.

Physics-Informed Neural Networks (PINNs) are a machine learning method for solving forward and inverse Partial Differential Equations (PDEs). When applied to PDEs with Dirac delta functions in the forcing terms, boundary conditions, or initial conditions, PINNs require approximating them with smooth surrogate functions, a practice that can introduce significant modeling errors. In this work, we exploit the interpretation of PINNs as Residual Least Squares (RLS) methods and show that this perspective enables direct treatment of Dirac delta terms by integrating the weak-form equation. Among RLS formulations other than PINN, we focus on the Radial Basis Function (RBF) expansion (also known as a single-layer RBF Network). We show that while integrating out the Dirac delta in PINNs causes residuals to fail to converge to zero, RBF-RLS consistently provides good forward and inverse solutions to transport problems. We explain this finding using the Neural Tangent Kernel (NTK) theory. We test both approaches on linear PDEs that represent groundwater flow and transport in porous media and rivers. We solve inverse problems to fit synthetic data, noisy synthetic data, and real-world measurements.

Accurate simulation of fluid flow in porous media is challenging due to complex pore-space geometries and the computational cost of solving the Navier-Stokes equations. This difficulty is particularly important when repeated simulations are required, as standard numerical solvers may converge slowly in intricate porous domains. We present a neural-network-based framework for predicting pore-scale velocity fields directly from sample geometry. The method uses a convolutional encoder-decoder architecture with skip connections to preserve spatial detail while extracting multi-scale features. Physical consistency is encouraged through a custom loss function combining velocity reconstruction with incompressibility, no-flow conditions inside solids, periodicity constraints, and agreement with the global tortuosity index. We analyze the influence of the corresponding loss weights and quantify the contribution of individual loss components to prediction accuracy. Several CNN backbones are evaluated to identify architectures providing accurate and robust predictions. The generalization ability of the trained model is tested on samples outside the training distribution, including changes in obstacle geometry, boundary conditions, porosity, and realistic porous structures. Finally, we demonstrate a practical use of the predicted velocity fields as initial conditions for Lattice-Boltzmann simulations. This warm-start strategy accelerates solver convergence, reducing the number of iterations in over 90% of tested cases.

Flow in porous media is difficult to address using standard analytical or numerical methods due to its complexity. However, since synthetic representations of porous media are easy to produce and data from physical experiments are becoming more widely available, the problem is well-suited to studies that include machine learning (ML) techniques. We discuss a number of features that can be extracted from such data, and their utility as input variables into a standard ML algorithm. These features include structural measures describing the geometry of the porous media, topological measures describing the connectivity, and network measures obtained by modeling the porous media as simplified pore networks. These features enable the prediction of the permeability of the considered (synthetic) porous materials using ML techniques that also leverage the separately computed exact permeability (ground truth). Comparing results obtained using different input variables helps develop a better understanding of the utility of various measures for predicting permeability based on the porous media structure. We show, in particular, that topological data analysis (TDA) provides a useful set of features that can be easily combined with ML to yield meaningful results.

This paper presents the hybrid solver for a $CO_2$ sequestration problem. The solver uses the IGA-ADS (IsoGeometric Analysis Alternating Directions solver) to compute the saturation scalar field update using the explicit method, and CRVPINN (Collocation-based Robust Variational Physics Informed Neural Networks solver) to compute the pressure scalar field. The study focuses on simulating the physical behavior of $CO_2$ in porous structures, excluding chemical reactions. The mathematical model is based on Darcy's Law. The CRVPINN is pretrained on the initial pressure configuration, and the time step pressure updates require only 100 iterations of the Adam method per time step. We compare our hybrid IGA-ADS solver, coupled with the CRVPINN method, with a baseline of the IGA-ADS solver coupled with the MUMPS direct solver. Our hybrid solver is over 3 times faster on a single computational node from the ARES cluster of ACK CYFRONET. Future work includes extensive testing, inverse problem solving, and potential application to $H_2$ storage problems.

In this paper, we study the efficient numerical solution of Darcy equations in strongly heterogeneous media with high-contrast permeability and propose a hybrid framework that combines learning with multiscale numerical methods. The learning component is used for the prediction of multiscale basis functions in the mixed generalized multiscale finite element method (mixed GMsFEM), with the goal of reducing the repeated local computations required in the offline stage. Once these basis functions are predicted, the global system is assembled and the pressure field is computed by a two-grid preconditioned solver. The resulting method accelerates the costly local basis-construction stage while retaining the multiscale discretization and preconditioned iterative structure of the underlying solver. Numerical experiments on two-dimensional heterogeneous Darcy problems show that the proposed framework yields more accurate final pressure reconstruction than several representative learning-based methods and remains stable under strong heterogeneity and high-contrast coefficients. In comparison with the traditional mixed GMsFEM, its main advantage lies in the efficiency of the basis-generation stage, while the quality of the global solve is still ensured by the two-grid preconditioner. These results indicate that accelerating multiscale basis construction through learning, while preserving a mature numerical solver for the global problem, provides a viable approach for high-resolution Darcy-type simulations.

Porous materials -- natural or engineered -- often exhibit dual pore-network structures that govern processes such as mineral exploration and hydrocarbon recovery from tight shales. Double porosity/permeability (DPP) mathematical models describe incompressible fluid flow through two interacting pore networks with inter-network mass exchange. Despite significant advances in numerical methods, there remains a need for computational frameworks that enable rapid forecasting, data assimilation, and reliable inverse analysis. To address this, we present a physics-informed neural network (PINN) framework for forward and inverse modeling of DPP systems. The proposed approach encodes the governing equations in mixed form, along with boundary conditions, directly into the loss function, with adaptive weighting strategies to balance their contributions. Key features of the framework include adaptive weight tuning, dynamic collocation point selection, and the use of shared trunk neural architectures to efficiently capture the coupled behavior of the dual pore networks. It is inherently mesh-free, making it well-suited for complex geometries typical of porous media. It accurately captures discontinuities in solution fields across layered domains without introducing spurious oscillations commonly observed in classical finite element formulations. Importantly, the framework is well-suited for inverse analysis, enabling robust parameter identification in scenarios where key physical quantities -- such as the mass transfer coefficient in DPP models -- are difficult to measure directly. In addition, a systematic convergence analysis is provided to rigorously assess the stability, accuracy, and reliability of the method. The effectiveness and computational advantages of the approach are demonstrated through a series of representative numerical experiments.

Accurate prediction of permeability tensors from pore-scale microstructure images is essential for subsurface flow modeling, yet direct numerical simulation requires hours per sample, fundamentally limiting large-scale uncertainty quantification and reservoir optimization workflows. A physics-informed deep learning framework is presented that resolves this bottleneck by combining a MaxViT hybrid CNN-Transformer architecture with progressive transfer learning and differentiable physical constraints. MaxViT's multi-axis attention mechanism simultaneously resolves grain-scale pore-throat geometry via block-local operations and REV-scale connectivity statistics through grid-global operations, providing the spatial hierarchy that permeability tensor prediction physically requires. Training on 20000 synthetic porous media samples spanning three orders of magnitude in permeability, a three-phase progressive curriculum advances from an ImageNet-pretrained baseline with D4-equivariant augmentation and tensor transformation, through component-weighted loss prioritizing off-diagonal coupling, to frozen-backbone transfer learning with porosity conditioning via Feature-wise Linear Modulation (FiLM). Onsager reciprocity and positive definiteness are enforced via differentiable penalty terms. On a held-out test set of 4000 samples, the framework achieves variance-weighted R2 = 0.9960 (R2_Kxx = 0.9967, R2_Kxy = 0.9758), a 33% reduction in unexplained variance over the supervised baseline. The results offer three transferable principles for physics-informed scientific machine learning: large-scale visual pretraining transfers effectively across domain boundaries; physical constraints are most robustly integrated as differentiable architectural components; and progressive training guided by diagnostic failure-mode analysis enables unambiguous attribution of performance gains across methodological stages.

Multiphase flow in porous media underpins subsurface energy and environmental technologies, including geological CO$_2$ storage and underground hydrogen storage, yet pore-scale dynamics in realistic three-dimensional materials remain difficult to characterize and predict. Here we introduce a multimodal learning framework that infers multiphase pore-scale flow directly from time-resolved four-dimensional (4D) micro-velocimetry measurements. The model couples a graph network simulator for Lagrangian tracer-particle motion with a 3D U-Net for voxelized interface evolution. The imaged pore geometry serves as a boundary constraint to the flow velocity and the multiphase interface predictions, which are coupled and updated iteratively at each time step. Trained autoregressively on experimental sequences in capillary-dominated conditions ($Ca\approx10^{-6}$), the learned surrogate captures transient, nonlocal flow perturbations and abrupt interface rearrangements (Haines jumps) over rollouts spanning seconds of physical time, while reducing hour-to-day--scale direct numerical simulations to seconds of inference. By providing rapid, experimentally informed predictions, the framework opens a route to ''digital experiments'' to replicate pore-scale physics observed in multiphase flow experiments, offering an efficient tool for exploring injection conditions and pore-geometry effects relevant to subsurface carbon and hydrogen storage.

Accurate modeling of gas flow through porous media is critical for many technological applications, including reservoir performance prediction, carbon capture and sequestration, and fuel cells and batteries. However, such modeling remains challenging due to strong nonlinear behavior and uncertainty in model parameters. In particular, gas slippage effects described by the Klinkenberg model introduce pressure-dependent permeability, which complicates numerical simulation and obscures deviations from classical Darcy flow behavior. To address these challenges, we present an integrated modeling framework for gas transport in porous media that combines a Klinkenberg-enhanced constitutive relation, Hopf-Cole-transformed mixed-form linear governing equations, a shared-trunk neural network architecture, and a Deep Least-Squares (DeepLS) solver. The Hopf-Cole transformation reformulates the original nonlinear flow equations into an equivalent linear system closely related to the Darcy model, while the mixed formulation, together with a shared-trunk neural architecture, enables simultaneous and accurate prediction of both pressure and velocity fields. A rigorous convergence analysis is performed both theoretically and numerically, establishing the stability and convergence properties of the proposed solver. Importantly, the proposed framework also naturally facilitates inverse modeling of pressure-dependent permeability and slippage parameters from limited or indirect observations, enabling efficient estimation of flow properties that are difficult to measure experimentally. Numerical results demonstrate accurate recovery of flow dynamics and parameters across a wide range of pressure regimes, highlighting the framework's robustness, accuracy, and computational efficiency for gas transport modeling and inversion in tight formations.

Solving flow through porous media is a crucial step in the topology optimisation of cold plates, a key component in modern thermal management. Traditional computational fluid dynamics (CFD) methods, while accurate, are often prohibitively expensive for large and complex geometries. In contrast, data-driven surrogate models provide a computationally efficient alternative, enabling rapid and reliable predictions. In this study, we develop a machine-learning framework for predicting steady-state flow through porous media governed by the Navier-Stokes-Brinkman equations. We implement and compare three model architectures-convolutional autoencoder (AE), U-Net, and Fourier Neural Operator (FNO)-evaluating their predictive performance. To enhance physics consistency, we incorporate physics-informed loss functions. Our results demonstrate that FNO outperforms AE and U-Net, achieving a mean squared error (MSE) as low as 0.0017 while providing speedups of up to 1000 times compared to CFD. Additionally, the mesh-invariant property of FNO emphasizes its suitability for topology optimisation tasks, where varying mesh resolutions are required. This study highlights the potential of machine learning to accelerate fluid flow predictions in porous media, offering a scalable alternative to traditional numerical methods.

Modelling rock-fluid interaction requires solving a set of partial differential equations (PDEs) to predict the flow behaviour and the reactions of the fluid with the rock on the interfaces. Conventional high-fidelity numerical models require a high resolution to obtain reliable results, resulting in huge computational expense. This restricts the applicability of these models for multi-query problems, such as uncertainty quantification and optimisation, which require running numerous scenarios. As a cheaper alternative to high-fidelity models, this work develops eight surrogate models for predicting the fluid flow in porous media. Four of these are reduced-order models (ROM) based on one neural network for compression and another for prediction. The other four are single neural networks with the property of grid-size invariance; a term which we use to refer to image-to-image models that are capable of inferring on computational domains that are larger than those used during training. In addition to the novel grid-size-invariant framework for surrogate models, we compare the predictive performance of UNet and UNet++ architectures, and demonstrate that UNet++ outperforms UNet for surrogate models. Furthermore, we show that the grid-size-invariant approach is a reliable way to reduce memory consumption during training, resulting in good correlation between predicted and ground-truth values and outperforming the ROMs analysed. The application analysed is particularly challenging because fluid-induced rock dissolution results in a non-static solid field and, consequently, it cannot be used to help in adjustments of the future prediction.

Modeling the unsaturated behavior of porous materials with multimodal pore size distributions presents significant challenges, as standard hydraulic models often fail to capture their complex, multi-scale characteristics. A common workaround involves superposing unimodal retention functions, each tailored to a specific pore size range; however, this approach requires separate parameter identification for each mode, which limits interpretability and generalizability, especially in data-sparse scenarios. In this work, we introduce a fundamentally different approach: a physics-constrained machine learning framework designed for meta-modeling, enabling the automatic discovery of closed-form mathematical expressions for multimodal water retention curves directly from experimental data. Mathematical expressions are represented as binary trees and evolved via genetic programming, while physical constraints are embedded into the loss function to guide the symbolic regressor toward solutions that are physically consistent and mathematically robust. Our results demonstrate that the proposed framework can discover closed-form equations that effectively represent the water retention characteristics of porous materials with varying pore structures. To support third-party validation, application, and extension, we make the full implementation publicly available in an open-source repository.