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Generative adversarial networks and diffusion models in material discovery

https://doi.org/10.1039/D3DD00137G

Alverson, Michael; Baird, Sterling G.; Murdock, Ryan; Ho,; Johnson, Jeremy; Sparks, Taylor D. (January 2024, Digital Discovery)

Diffusion Models outperform Generative Adversarial Networks (GANs) and Wasserstein GANs in material discovery.
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Compositionally restricted attention-based network for materials property predictions

https://doi.org/10.1038/s41524-021-00545-1

Wang, Anthony Yu-Tung; Kauwe, Steven K.; Murdock, Ryan J.; Sparks, Taylor D. (December 2021, npj Computational Materials)
null (Ed.)
Abstract In this paper, we demonstrate an application of the Transformer self-attention mechanism in the context of materials science. Our network, the Compositionally Restricted Attention-Based network (), explores the area of structure-agnostic materials property predictions when only a chemical formula is provided. Our results show that ’s performance matches or exceeds current best-practice methods on nearly all of 28 total benchmark datasets. We also demonstrate how ’s architecture lends itself towards model interpretability by showing different visualization approaches that are made possible by its design. We feel confident that and its attention-based framework will be of keen interest to future materials informatics researchers.
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Is Domain Knowledge Necessary for Machine Learning Materials Properties?

https://doi.org/10.1007/s40192-020-00179-z

Murdock, Ryan J.; Kauwe, Steven K.; Wang, Anthony Yu-Tung; Sparks, Taylor D. (September 2020, Integrating Materials and Manufacturing Innovation)
null (Ed.)
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Can machine learning find extraordinary materials?

https://doi.org/10.1016/j.commatsci.2019.109498

Kauwe, Steven K.; Graser, Jake; Murdock, Ryan; Sparks, Taylor D. (March 2020, Computational Materials Science)

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Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices

https://doi.org/10.1021/acs.chemmater.0c01907

Wang, Anthony Yu-Tung; Murdock, Ryan J.; Kauwe, Steven K.; Oliynyk, Anton O.; Gurlo, Aleksander; Brgoch, Jakoah; Persson, Kristin A.; Sparks, Taylor D. (June 2020, Chemistry of Materials)

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