Page 41 - IJAMD-2-1

International Journal of AI for
Materials and Design
ML molecular modeling of Ru: A KAN approach

elements, we can leverage the existing successful KAN Formal analysis: Zhiyu An
structure that was developed for Ru. This transfer simply Funding acquisition: Jingjie Yeo
requires inputting different DFT-calculated datasets for the Investigation: Zhiyu An
new target element while maintaining the same architectural Methodology: Zhiyu An
framework. However, when considering binary or higher- Project administration: Jingjie Yeo
order materials systems, the KAN structure needs to be Software: Zhiyu An
appropriately adjusted to accommodate more complex Resources: Jingjie Yeo
crystal structures and atomic interactions. This may Supervision: Jingjie Yeo
involve modifying the input layer and potentially adjusting Validation: Jingjie Yeo
the network’s depth or width to capture the additional Visualization: Zhiyu An
complexity of multi-element systems. In addition, Writing – original draft: Zhiyu An
integrating KAN with high-throughput screening methods Writing – review & editing: Jingjie Yeo
could further expedite the materials discovery process.
Efforts to incorporate quantum mechanical effects and Ethics approval and consent to participate
improve the handling of long-range interactions could Not applicable.
enhance the model’s accuracy, especially for extreme
conditions and diverse material types. This research not Consent for publication
only advances our understanding of Ru but also provides a Not applicable.
valuable tool for the broader materials science community.
The successful implementation of KAN in predicting Availability of data
Ru properties represents a significant advancement in
materials informatics, establishing a more efficient and The code and dataset for our implementation of the KAN
accurate pathway for material property prediction that model can be found at https://github.com/ZhiyuAn-
could revolutionize the discovery and design of complex byte/KAN-Model-for-Ru-element (doi: 10.5281/
systems like HEAs and refractory superalloys while setting zenodo.13856262)
a new standard for ML applications in materials research. References
Acknowledgments 1. Naka S, Khan T. Designing novel multiconstituent
intermetallics: Contribution of modern alloy theory
This work used SDSC Expanse at the San Diego in developing engineered materials. J Phase Equilibria.
Supercomputer Center through allocation BIO240093 1997;18(6):635-649.
from the Advanced Cyberinfrastructure Coordination
Ecosystem: Services and Support program supported by doi: 10.1007/BF02665823.
National Science Foundation (NSF) grants #2138259, 2. Yeh JW, Chen SK, Lin SJ, et al. Nanostructured high-entropy
#2138286, #2138307, #2137603, and #2138296. alloys with multiple principal elements: Novel alloy design
concepts and outcomes. Adv Eng Mater. 2004;6(5):299-303.
Funding doi: 10.1002/adem.200300567
J.Y. acknowledges support from the US NSF under the 3. Cantor B, Chang ITH, Knight P, Vincent AJB. Microstructural
award CMMI-2338518. development in equiatomic multicomponent alloys. Mater
Sci Eng A. 2004;375-377:213-218.
Conflict of interest
doi: 10.1016/j.msea.2003.10.257
Jingjie Yeo is an Editorial Board Member of this journal 4. Miracle DB, Senkov ON. A critical review of high entropy
but was not in any way involved in the editorial and alloys and related concepts. Acta Mater. 2017;122:448-511.
peer-review process conducted for this paper, directly or
indirectly. Separately, other authors declared that they doi: 10.1016/j.actamat.2016.08.081
have no known competing financial interests or personal 5. Soni V, Gwalani B, Senkov O, et al. Phase stability as a
relationships that could have influenced the work reported function of temperature in a refractory high-entropy alloy.
in this paper. J Mater Res. 2018;33:1-12.
doi: 10.1557/jmr.2018.223
Author contributions
6. Senkov ON, Crossman B, Rao SI, et al. Mechanical
Conceptualization: All authors properties of an Al10Nb20Ta15Ti30V5Zr20 A2/B2
Data curation: Zhiyu An refractory superalloy and its constituent phases. Acta Mater.

Volume 2 Issue 1 (2025) 35 doi: 10.36922/ijamd.8291