Center for Molecular Modeling - L. Duprez

Towards accurate processing-structure-property links using deep learning

jelle — Fri, 14 Jan 2022 20:20:44 +0000

M. Larmuseau, K. Theuwissen, K. Lejaeghere, L. Duprez, T. Dhaene, S. Cottenier

Scripta Materialia

211, 114478

2022

DOI

https://doi.org/10.1016/j.scriptamat.2021.114478

Race against the Machine: can deep learning recognize microstructures as well as the trained human eye?

mrlarmus — Tue, 10 Nov 2020 09:42:45 +0000

M. Larmuseau, M. Sluydts, K. Theuwissen, L. Duprez, T. Dhaene, S. Cottenier

Scripta Materialia

193, 33-37

2021

Abstract

The promising results of deep learning in image recognition suggest a huge potential for microscopic analyses in materials science. One major challenge for its adoption in the study of materials is the limited number of images that are available to train models on. Herein, we present a methodology to create accurate image recognition models with small datasets. By explicitly taking into account the magnification and by introducing appropriate transformations, we incorporate as many insights from material science in the model as possible. This allows for a highly data-efficient training of complex deep learning models. Our results indicate that a model trained with the presented methodology is able to outperform human experts.

DOI

https://dx.doi.org/10.1016/j.scriptamat.2020.10.026

Private attachment

1-s2.0-S1359646220306849-main.pdf

Compact representations of microstructure images using triplet networks

mrlarmus — Tue, 10 Nov 2020 09:39:24 +0000

M. Larmuseau, M. Sluydts, K. Theuwissen, L. Duprez, T. Dhaene, S. Cottenier

npj Computational Materials

6, 156

2020

Abstract

The microstructure of a material, typically characterized through a set of microscopy images of two-dimensional cross-sections, is a valuable source of information about the material and its properties. Every pixel of the image is a degree of freedom causing the dimensionality of the information space to be extremely high. This makes it difficult to recognize and extract all relevant information from the images. Human experts circumvent this by manually creating a lower-dimensional representation of the microstructure. However, the question of how a microstructure image can be best represented remains open. From the field of deep learning, we present triplet networks as a method to build highly compact representations of the microstructure, condensing the relevant information into a much smaller number of dimensions. We demonstrate that these representations can be created even with a limited amount of example images, and that they are able to distinguish between visually very similar microstructures. We discuss the interpretability and generalization of the representations. Having compact microstructure representations, it becomes easier to establish processing–structure–property links that are key to rational materials design.

Open Access version available at UGent repository

DOI

https://dx.doi.org/10.1038/s41524-020-00423-2

Private attachment

s41524-020-00423-2.pdf

A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit

kurt — Fri, 28 Sep 2018 08:44:28 +0000

S. De Waele, K. Lejaeghere, E. Leunis, L. Duprez, S. Cottenier

Journal of Alloys and Compounds

775, 758-768

2019

DOI

http://dx.doi.org/10.1016/j.jallcom.2018.09.356

Inhibiting Hydrogen entry in repurposed pipelines for H2-transport

leen — Thu, 17 Mar 2022 13:25:12 +0000

Predicting Phase Stability in Nitrogen Steels with Density-Functional Theory

samuel — Tue, 14 Jan 2020 08:01:43 +0000

S. De Waele

Tue, 17/12/2019

https://biblio.ugent.be/publication/8642676

Supervisors

Prof. Dr. Stefaan Cottenier, dr. ir. Lode Duprez, Dr. ir. Kurt Lejaeghere

Attachment (private)

De Waele.pdf

Developing new iron-nitrogen steels with ab initio thermodynamics

wim — Mon, 05 Mar 2018 10:21:49 +0000

A density-functional theory investigation of γ-Fe4N, α''-Fe16N2 and ε-Fe3N1+y precipitates in an Fe-N solid solution

kurt — Fri, 26 Jan 2018 07:51:34 +0000

S. De Waele, K. Lejaeghere, L. Duprez, R. Hubert, E. Leunis, S. Cottenier

ISBN/ISSN:

Talk

Conference / event / venue

EUROMAT 2017

Thessaloniki, Greece

Sunday, 17 September, 2017 to Friday, 22 September, 2017

Developing new iron-nitrogen steels with ab initio thermodynamics

wim — Wed, 08 Mar 2017 08:40:22 +0000

A density-functional theory investigation of Fe4N and Fe16N2 precipitates in an Fe-N solid solution

waele — Wed, 25 Jan 2017 15:06:11 +0000

S. De Waele, K. Lejaeghere, L. Duprez, R. Hubert, E. Leunis, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

ADIS 2016

Tegernsee, Germany

Monday, 3 October, 2016 to Friday, 7 October, 2016