pwc-archive/papers-with-abstracts huggingface dataset:
3D variational autoencoder for fingerprinting microstructure volume elements
Authors: Michael D. White, Michael D. Atkinson, Adam J. Plowman, Pratheek Shanthraj
Date: 2025-03-21 00:00:00

Microstructure quantification is an important step towards establishing structure-property relationships in materials. Machine learning-based image processing methods have been shown to outperform conventional image processing techniques and are increasingly applied to microstructure quantification tasks. In this work, we present a 3D variational autoencoder (VAE) for encoding microstructure volume elements (VEs) comprising voxelated crystallographic orientation data. Crystal symmetries in the orientation space are accounted for by mapping to the crystallographic fundamental zone as a preprocessing step, which allows for a continuous loss function to be used and improves the training convergence rate. The VAE is then used to encode a training set of VEs with an equiaxed polycrystalline microstructure with random texture. Accurate reconstructions are achieved with a relative average misorientation error of 3x10^-2 on the test dataset, for a continuous latent space with dimension 256. We show that the model generalises well to microstructures with textures, grain sizes and aspect ratios outside the training distribution. Structure-property relationships are explored through using the training set of VEs as initial configurations in various crystal plasticity (CP) simulations. Microstructural fingerprints extracted from the VAE, which parameterise the VEs in a low-dimensional latent space, are stored alongside the volume-averaged stress response, at each strain increment, to uniaxial tensile deformation from CP simulations. This is then used to train a fully connected neural network mapping the input fingerprint to the resulting stress response, which acts as a surrogate model for the CP simulation. The fingerprint-based surrogate model is shown to accurately predict the microstructural dependence in the CP stress response, with a relative mean-squared error of 2.75 MPa on unseen test data.
Regularization of ML models for Earth systems by using longer model timesteps
Authors: Raghul Parthipan, Mohit Anand, Hannah M Christensen, Frederic Vitart, Damon J Wischik, Jakob Zscheischler
Date: 2025-03-23 00:00:00
Tasks: Benchmarking

Regularization is a technique to improve generalization of machine learning (ML) models. A common form of regularization in the ML literature is to train on data where similar inputs map to different outputs. This improves generalization by preventing ML models from becoming overconfident in their predictions. This paper shows how using longer timesteps when modelling chaotic Earth systems naturally leads to more of this regularization. We show this in two domains. We explain how using longer model timesteps can improve results and demonstrate that increased regularization is one of the causes. We explain why longer model timesteps lead to improved regularization in these systems and present a procedure to pick the model timestep. We also carry out a benchmarking exercise on ORAS5 ocean reanalysis data to show that a longer model timestep (28 days) than is typically used gives realistic simulations. We suggest that there will be many opportunities to use this type of regularization in Earth system problems because the Earth system is chaotic and the regularization is so easy to implement.
Causal Links Between Anthropogenic Emissions and Air Pollution Dynamics in Delhi
Authors: Sourish Das, Sudeep Shukla, Alka Yadav, Anirban Chakraborti
Date: 2025-03-24 00:00:00
Tasks: Causal Inference, counterfactual

Air pollution poses significant health and environmental challenges, particularly in rapidly urbanizing regions. Delhi-National Capital Region experiences air pollution episodes due to complex interactions between anthropogenic emissions and meteorological conditions. Understanding the causal drivers of key pollutants such as $PM_{2.5}$ and ground $O_3$ is crucial for developing effective mitigation strategies. This study investigates the causal links of anthropogenic emissions on $PM_{2.5}$ and $O_3$ concentrations using predictive modeling and causal inference techniques. Integrating high-resolution air quality data from Jan 2018 to Aug 2023 across 32 monitoring stations, we develop predictive regression models that incorporate meteorological variables (temperature and relative humidity), pollutant concentrations ($NO_2, SO_2, CO$), and seasonal harmonic components to capture both diurnal and annual cycles. Here, we show that reductions in anthropogenic emissions lead to significant decreases in $PM_{2.5}$ levels, whereas their effect on $O_3$ remains marginal and statistically insignificant. To address spatial heterogeneity, we employ Gaussian Process modeling. Further, we use Granger causality analysis and counterfactual simulation to establish direct causal links. Validation using real-world data from the COVID-19 lockdown confirms that reduced emissions led to a substantial drop in $PM_{2.5}$ but only a slight, insignificant change in $O_3$. The findings highlight the necessity of targeted emission reduction policies while emphasizing the need for integrated strategies addressing both particulate and ozone pollution. These insights are crucial for policymakers designing air pollution interventions in other megacities, and offer a scalable methodology for tackling complex urban air pollution through data-driven decision-making.
Predicting performance-related properties of refrigerant based on tailored small-molecule functional group contribution
Authors: Peilin Cao, Ying Geng, Nan Feng, Xiang Zhang, Zhiwen Qi, Zhen Song, Rafiqul Gani
Date: 2025-03-23 00:00:00
Tasks: Property Prediction

As current group contribution (GC) methods are mostly proposed for a wide size-range of molecules, applying them to property prediction of small refrigerant molecules could lead to unacceptable errors. In this sense, for the design of novel refrigerants and refrigeration systems, tailoring GC-based models specifically fitted to refrigerant molecules is of great interest. In this work, databases of potential refrigerant molecules are first collected, focusing on five key properties related to the operational efficiency of refrigeration systems, namely normal boiling point, critical temperature, critical pressure, enthalpy of vaporization, and acentric factor. Based on tailored small-molecule groups, the GC method is combined with machine learning (ML) to model these performance-related properties. Following the development of GC-ML models, their performance is analyzed to highlight the potential group-to-property contributions. Additionally, the refrigerant property databases are extended internally and externally, based on which examples are presented to highlight the significance of the developed models.
Benchmark Dataset for Pore-Scale CO2-Water Interaction
Authors: Alhasan Abdellatif, Hannah P. Menke, Julien Maes, Ahmed H. Elsheikh, Florian Doster
Date: 2025-03-22 00:00:00
Tasks: Benchmarking

Accurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We introduce a comprehensive dataset generated from high-fidelity numerical simulations to capture the intricate interaction between CO2 and water at the pore scale. The dataset consists of 624 2D samples, each of size 512x512 with a resolution of 35 {\mu}m, covering 100 time steps under a constant CO2 injection rate. It includes various levels of heterogeneity, represented by different grain sizes with random variation in spacing, offering a robust testbed for developing predictive models. This dataset provides high-resolution temporal and spatial information crucial for benchmarking machine learning models.
Long-term excitation energy transfer predicted by a modified convolutional neural networks in the FMO complexes
Authors: Yi-Meng Huang, Zi-Ran Zhao, Shun-Cai Zhao
Date: 2025-03-21 00:00:00

In machine learning (ML), the risk of recursive strategies overfitting historical data has driven the development of convolutional neural networks (CNNs) in simulating quantum dissipative dynamics. In this work, we propose an efficient CNNs scheme incorporating novel redundant time-functions to predict 100 picosecond (ps) excitation energy transfer (EET) in Fenna-Matthews-Olson (FMO) complexes, in which the original time $t$ is normalized by mapping it to the [0, 1] range, allowing different functions focus on distinct time intervals, thereby effectively capturing the multi-timescale characteristics of EET dynamics. This method simplifies optimization and enhances learning efficiency, and demonstrate the accuracy, robustness, and efficiency of our approach in predicting quantum dissipative dynamics.
Scalable physics-informed deep generative model for solving forward and inverse stochastic differential equations
Authors: Shaoqian Zhou, Wen You, Ling Guo, Xuhui Meng
Date: 2025-03-23 00:00:00
Tasks: Dimensionality Reduction

Physics-informed deep learning approaches have been developed to solve forward and inverse stochastic differential equation (SDE) problems with high-dimensional stochastic space. However, the existing deep learning models have difficulties solving SDEs with high-dimensional spatial space. In the present study, we propose a scalable physics-informed deep generative model (sPI-GeM), which is capable of solving SDE problems with both high-dimensional stochastic and spatial space. The sPI-GeM consists of two deep learning models, i.e., (1) physics-informed basis networks (PI-BasisNet), which are used to learn the basis functions as well as the coefficients given data on a certain stochastic process or random field, and (2) physics-informed deep generative model (PI-GeM), which learns the distribution over the coefficients obtained from the PI-BasisNet. The new samples for the learned stochastic process can then be obtained using the inner product between the output of the generator and the basis functions from the trained PI-BasisNet. The sPI-GeM addresses the scalability in the spatial space in a similar way as in the widely used dimensionality reduction technique, i.e., principal component analysis (PCA). A series of numerical experiments, including approximation of Gaussian and non-Gaussian stochastic processes, forward and inverse SDE problems, are performed to demonstrate the accuracy of the proposed model. Furthermore, we also show the scalability of the sPI-GeM in both the stochastic and spatial space using an example of a forward SDE problem with 38- and 20-dimension stochastic and spatial space, respectively.
Parametric Dynamic Mode Decomposition with multi-linear interpolation for prediction of thermal fields of Al2O3-water nanofluid flows at unseen parameters
Authors: Abhijith M S, Sandra S
Date: 2025-03-24 00:00:00

The study proposes a data-driven model which combines the Dynamic Mode Decomposition with multi-linear interpolation to predict the thermal fields of nanofluid flows at unseen Reynolds numbers (Re) and particle volume concentrations ($\epsilon$). The flow, considered for the study, is laminar and incompressible. The study employs an in-house Fortran-based solver to predict the thermal fields of Al$_2$O$_3$-water nanofluid flow through a two-dimensional rectangular channel, with the bottom wall subjected to a uniform heat flux. The performance of two models operating in one- and two-dimensional parametric spaces are investigated. Initially, a DMD with linear interpolation (DMD-LI) based solver is used for prediction of temperature of the nanofluid at any Re $>$ 100. The DMD-LI based model, predicts temperature fields with a maximum percentage difference of just 0.0273\%, in comparison with the CFD-based solver at Re =960, and $\epsilon$ = 1.0\%. The corresponding difference in the average Nusselt numbers is only 0.39\%. Following that a DMD with bi-linear interpolation (DMD-BLI) based solver is used for prediction of temperature of the nanofluid at any Re $>$ 100 and $\epsilon$ $>$ 0.5\%. The performance of two different ways of stacking the data are also examined. When compared to the CFD-based model, the DMD-BLI-based model predicts the temperature fields with a maximum percentage difference of 0.21 \%, at Re = 800 and $\epsilon$ = 1.35\%. And the corresponding percentage difference in the average Nusselt number prediction is only 6.08\%. All the results are reported in detail. Along side the important conclusions, the future scope of the study is also listed.
Physics-Guided Multi-Fidelity DeepONet for Data-Efficient Flow Field Prediction
Authors: Sunwoong Yang, Youngkyu Lee, Namwoo Kang
Date: 2025-03-23 00:00:00
Tasks: Prediction, Transfer Learning

This study presents an enhanced multi-fidelity deep operator network (DeepONet) framework for efficient spatio-temporal flow field prediction, with particular emphasis on practical scenarios where high-fidelity data is scarce. We introduce several key innovations to improve the framework's efficiency and accuracy. First, we enhance the DeepONet architecture by incorporating a merge network that enables more complex feature interactions between operator and coordinate spaces, achieving a 50.4% reduction in prediction error compared to traditional dot-product operations. We further optimize the architecture through temporal positional encoding and point-based sampling strategies, achieving a 7.57% improvement in prediction accuracy while reducing training time by 96% through efficient sampling and automatic mixed precision training. Building upon this foundation, we develop a transfer learning-based multi-fidelity framework that leverages knowledge from pre-trained low-fidelity models to guide high-fidelity predictions. Our approach freezes the pre-trained branch and trunk networks while making only the merge network trainable during high-fidelity training, preserving valuable low-fidelity representations while efficiently adapting to high-fidelity features. Through systematic investigation, we demonstrate that this fine-tuning strategy not only significantly outperforms linear probing and full-tuning alternatives but also surpasses conventional multi-fidelity frameworks by up to 76%, while achieving up to 43.7% improvement in prediction accuracy compared to single-fidelity training. The core contribution lies in our novel time-derivative guided sampling approach: it maintains prediction accuracy equivalent to models trained with the full dataset while requiring only 60% of the original high-fidelity samples.
PT-PINNs: A Parametric Engineering Turbulence Solver based on Physics-Informed Neural Networks
Authors: Liang Jiang, Yuzhou Cheng, Kun Luo, Jianren Fan
Date: 2025-03-22 00:00:00
Tasks: Computational Efficiency

Physics-informed neural networks (PINNs) demonstrate promising potential in parameterized engineering turbulence optimization problems but face challenges, such as high data requirements and low computational accuracy when applied to engineering turbulence problems. This study proposes a framework that enhances the ability of PINNs to solve parametric turbulence problems without training datasets from experiments or CFD-Parametric Turbulence PINNs (PT-PINNs)). Two key methods are introduced to improve the accuracy and robustness of this framework. The first is a soft constraint method for turbulent viscosity calculation. The second is a pre-training method based on the conservation of flow rate in the flow field. The effectiveness of PT-PINNs is validated using a three-dimensional backward-facing step (BFS) turbulence problem with two varying parameters (Re = 3000-200000, ER = 1.1-1.5). PT-PINNs produce predictions that closely match experimental data and computational fluid dynamics (CFD) results across various conditions. Moreover, PT-PINNs offer a computational efficiency advantage over traditional CFD methods. The total time required to construct the parametric BFS turbulence model is 39 hours, one-sixteenth of the time required by traditional numerical methods. The inference time for a single-condition prediction is just 40 seconds-only 0.5% of a single CFD computation. These findings highlight the potential of PT-PINNs for future applications in engineering turbulence optimization problems.
TripNet: Learning Large-scale High-fidelity 3D Car Aerodynamics with Triplane Networks
Authors: Qian Chen, Mohamed Elrefaie, Angela Dai, Faez Ahmed
Date: 2025-03-19 00:00:00
Tasks: 3D geometry

Surrogate modeling has emerged as a powerful tool to accelerate Computational Fluid Dynamics (CFD) simulations. Existing 3D geometric learning models based on point clouds, voxels, meshes, or graphs depend on explicit geometric representations that are memory-intensive and resolution-limited. For large-scale simulations with millions of nodes and cells, existing models require aggressive downsampling due to their dependence on mesh resolution, resulting in degraded accuracy. We present TripNet, a triplane-based neural framework that implicitly encodes 3D geometry into a compact, continuous feature map with fixed dimension. Unlike mesh-dependent approaches, TripNet scales to high-resolution simulations without increasing memory cost, and enables CFD predictions at arbitrary spatial locations in a query-based fashion, independent of mesh connectivity or predefined nodes. TripNet achieves state-of-the-art performance on the DrivAerNet and DrivAerNet++ datasets, accurately predicting drag coefficients, surface pressure, and full 3D flow fields. With a unified triplane backbone supporting multiple simulation tasks, TripNet offers a scalable, accurate, and efficient alternative to traditional CFD solvers and existing surrogate models.
Challenges and Advancements in Modeling Shock Fronts with Physics-Informed Neural Networks: A Review and Benchmarking Study
Authors: Jassem Abbasi, Ameya D. Jagtap, Ben Moseley, Aksel Hiorth, Pål Østebø Andersen
Date: 2025-03-14 00:00:00
Tasks: Benchmarking

Solving partial differential equations (PDEs) with discontinuous solutions , such as shock waves in multiphase viscous flow in porous media , is critical for a wide range of scientific and engineering applications, as they represent sudden changes in physical quantities. Physics-Informed Neural Networks (PINNs), an approach proposed for solving PDEs, encounter significant challenges when applied to such systems. Accurately solving PDEs with discontinuities using PINNs requires specialized techniques to ensure effective solution accuracy and numerical stability. A benchmarking study was conducted on two multiphase flow problems in porous media: the classic Buckley-Leverett (BL) problem and a fully coupled system of equations involving shock waves but with varying levels of solution complexity. The findings show that PM and LM approaches can provide accurate solutions for the BL problem by effectively addressing the infinite gradients associated with shock occurrences. In contrast, AM methods failed to effectively resolve the shock waves. When applied to fully coupled PDEs (with more complex loss landscape), the generalization error in the solutions quickly increased, highlighting the need for ongoing innovation. This study provides a comprehensive review of existing techniques for managing PDE discontinuities using PINNs, offering information on their strengths and limitations. The results underscore the necessity for further research to improve PINNs ability to handle complex discontinuities, particularly in more challenging problems with complex loss landscapes. This includes problems involving higher dimensions or multiphysics systems, where current methods often struggle to maintain accuracy and efficiency.
Towards Understanding the Benefits of Neural Network Parameterizations in Geophysical Inversions: A Study With Neural Fields
Authors: Anran Xu, Lindsey J. Heagy
Date: 2025-03-21 00:00:00

In this work, we employ neural fields, which use neural networks to map a coordinate to the corresponding physical property value at that coordinate, in a test-time learning manner. For a test-time learning method, the weights are learned during the inversion, as compared to traditional approaches which require a network to be trained using a training dataset. Results for synthetic examples in seismic tomography and direct current resistivity inversions are shown first. We then perform a singular value decomposition analysis on the Jacobian of the weights of the neural network (SVD analysis) for both cases to explore the effects of neural networks on the recovered model. The results show that the test-time learning approach can eliminate unwanted artifacts in the recovered subsurface physical property model caused by the sensitivity of the survey and physics. Therefore, NFs-Inv improves the inversion results compared to the conventional inversion in some cases such as the recovery of the dip angle or the prediction of the boundaries of the main target. In the SVD analysis, we observe similar patterns in the left-singular vectors as were observed in some diffusion models, trained in a supervised manner, for generative tasks in computer vision. This observation provides evidence that there is an implicit bias, which is inherent in neural network structures, that is useful in supervised learning and test-time learning models. This implicit bias has the potential to be useful for recovering models in geophysical inversions.
Uncertainty-Driven Modeling of Microporosity and Permeability in Clastic Reservoirs Using Random Forest
Authors: Muhammad Risha, Mohamed Elsaadany, Paul Liu
Date: 2025-03-21 00:00:00

Predicting microporosity and permeability in clastic reservoirs is a challenge in reservoir quality assessment, especially in formations where direct measurements are difficult or expensive. These reservoir properties are fundamental in determining a reservoir's capacity for fluid storage and transmission, yet conventional methods for evaluating them, such as Mercury Injection Capillary Pressure (MICP) and Scanning Electron Microscopy (SEM), are resource-intensive. The aim of this study is to develop a cost-effective machine learning model to predict complex reservoir properties using readily available field data and basic laboratory analyses. A Random Forest classifier was employed, utilizing key geological parameters such as porosity, grain size distribution, and spectral gamma-ray (SGR) measurements. An uncertainty analysis was applied to account for natural variability, expanding the dataset, and enhancing the model's robustness. The model achieved a high level of accuracy in predicting microporosity (93%) and permeability levels (88%). By using easily obtainable data, this model reduces the reliance on expensive laboratory methods, making it a valuable tool for early-stage exploration, especially in remote or offshore environments. The integration of machine learning with uncertainty analysis provides a reliable and cost-effective approach for evaluating key reservoir properties in siliciclastic formations. This model offers a practical solution to improve reservoir quality assessments, enabling more informed decision-making and optimizing exploration efforts.