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Fine tuning generative adversarial networks with universal force fields: application to two-dimensional topological insulators
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).ORCID iD: 0000-0003-4265-1824
Number of Authors: 12026 (English)In: 2D Materials, E-ISSN 2053-1583, Vol. 13, no 2, article id 025026Article in journal (Refereed) Published
Abstract [en]

Despite rapid growth in use cases for generative artificial intelligence, its ability to design purpose built crystalline materials remains in a nascent phase. At the moment inverse design is generally accomplished by either constraining the training data set or producing a vast number of samples from a generator network and constraining the output via post-processing. We show that a general adversarial network trained to produce crystal structures from a latent space can be fine tuned through the introduction of advanced graph neural networks as discriminators, including a universal force field, to intrinsically bias the network towards generation of target materials. This is exemplified utilizing two-dimensional topological insulators as a sample target space. While a number of two-dimensional topological insulators have been predicted, the size of the band-gap, a measure of topological protection, remains a concern in most candidate compounds. The resulting generative network is shown to yield novel topological insulators.

Place, publisher, year, edition, pages
2026. Vol. 13, no 2, article id 025026
Keywords [en]
topological materials, density functional theory, generative machine learning, machine learned potentials, two-dimensional materials, inverse design
National Category
Other Computer and Information Science
Identifiers
URN: urn:nbn:se:su:diva-255115DOI: 10.1088/2053-1583/ae5cb1ISI: 001751309100001Scopus ID: 2-s2.0-105037436713OAI: oai:DiVA.org:su-255115DiVA, id: diva2:2058789
Available from: 2026-05-08 Created: 2026-05-08 Last updated: 2026-06-02Bibliographically approved

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Tyner, Alexander

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  • apa
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  • Other style
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  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
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  • asciidoc
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