Henrik Andersen Sveinsson

Sigurd Vargdal, Paula Reis, Henrik Andersen Sveinsson et al.

Permeability is a central concept in the macroscopic description of flow through porous media, with applications spanning from oil recovery to hydrology. Traditional methods for determining the permeability tensor involving flow simulations or experiments can be time consuming and resource-intensive, while analytical methods, e.g., based on the Kozeny-Carman equation, may be too simplistic for accurate prediction based on pore-scale features. In this work, we explore deep learning as a more efficient alternative for predicting the permeability tensor based on two-dimensional binary images of porous media, segmented into solid ($1$) and void ($0$) regions. We generate a dataset of 24,000 synthetic random periodic porous media samples with specified porosity and characteristic length scale. Using Lattice-Boltzmann simulations, we compute the permeability tensor for flow through these samples with values spanning three orders of magnitude. We evaluate three families of image-based deep learning models: ResNet (ResNet-$50$ and ResNet-$101$), Vision Transformers (ViT-T$16$ and ViT-S$16$) and ConvNeXt (Tiny and Small). To improve model generalisation, we employ techniques such as weight decay, learning rate scheduling, and data augmentation. The effect of data augmentation and dataset size on model performance is studied, and we find that they generally increase the accuracy of permeability predictions. We also show that ConvNeXt and ResNet converge faster than ViT and degrade in performance if trained for too long. ConvNeXt-Small achieved the highest $R^2$ score of $0.99460$ on $4,000$ unseen test samples. These findings underscore the potential to use image-based neural networks to predict permeability tensors accurately.

Henrique Musseli Cezar, Tilmann Bodenstein, Henrik Andersen Sveinsson et al.

Adversarial approaches, which intentionally challenge machine learning models by generating difficult examples, are increasingly being adopted to improve machine learning interatomic potentials (MLIPs). While already providing great practical value, little is known about the actual prediction errors of MLIPs on adversarial structures and whether these errors can be controlled. We propose the Calibrated Adversarial Geometry Optimization (CAGO) algorithm to discover adversarial structures with user-assigned errors. Through uncertainty calibration, the estimated uncertainty of MLIPs is unified with real errors. By performing geometry optimization for calibrated uncertainty, we reach adversarial structures with the user-assigned target MLIP prediction error. Integrating with active learning pipelines, we benchmark CAGO, demonstrating stable MLIPs that systematically converge structural, dynamical, and thermodynamical properties for liquid water and water adsorption in a metal-organic framework within only hundreds of training structures, where previously many thousands were typically required.

Even Marius Nordhagen, Henrik Andersen Sveinsson, Anders Malthe-Sørenssen

This Letter introduces an approach for precisely designing surface friction properties using a conditional generative machine learning model, specifically a diffusion denoising probabilistic model (DDPM). We created a dataset of synthetic surfaces with frictional properties determined by molecular dynamics simulations, which trained the DDPM to predict surface structures from desired frictional outcomes. Unlike traditional trial-and-error and numerical optimization methods, our approach directly yields surface designs meeting specified frictional criteria with high accuracy and efficiency. This advancement in material surface engineering demonstrates the potential of machine learning in reducing the iterative nature of surface design processes. Our findings not only provide a new pathway for precise surface property tailoring but also suggest broader applications in material science where surface characteristics are critical.