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Journal of Materials Informatics

C O NT E NT S

Topic: “Unlocking the AI Future of Materials Science”: Selected Papers from the
International Workshop on Data-driven Computational and Theoretical Materials
Design (DCTMD)

1 AI-driven design of fluorine-free polymers for sustainable and high-performance anion exchange membranes
William Schertzer, Shivank Shukla, Abhishek Sose, Reanna Rafiq, Mohammed Al Otmi, Janani Sampath,
Ryan P. Lively, Rampi Ramprasad

J. Mater. Inf. 2025, 5, 5 http://dx.doi.org/10.20517/jmi.2024.69

2 FT DP: large atomic model fine-tuned machine learning potential for accelerating atomistic simulation of
2
iron-based Fischer-Tropsch synthesis
Zhao-Qing Liu, Zhe Deng, Huabo Zhao, Han Wang, Mohan Chen, Hong Jiang
J. Mater. Inf. 2025, 5, 27 http://dx.doi.org/10.20517/jmi.2024.105

3 Symbolic regression accelerates the discovery of quantitative relationships in rubber material aging
Wentao Li, Zemeng Wang, Min Zhao, Jiangfeng Pei, Yiwen Hu, Rui Yang, Xiaonan Wang

J. Mater. Inf. 2025, 5, 29 http://dx.doi.org/10.20517/jmi.2024.103

4 Effects of nonlinearity and inter-feature coupling in machine learning studies of Nb alloys with center-
environment features
Yuchao Tang, Bin Xiao, Manabu Ihara, Sergei Manzhos, Yi Liu
J. Mater. Inf. 2025, 5, 38 http://dx.doi.org/10.20517/jmi.2025.05

5 A critical review of machine learning interatomic potentials and Hamiltonian

Yifan Li, Xiuying Zhang, Mingkang Liu, Lei Shen
J. Mater. Inf. 2025, 5, 43 http://dx.doi.org/10.20517/jmi.2025.17

6 Unlocking the future of materials science: key insights from the DCTMD workshop
Rika Kobayashi, Roger D. Amos, T. Daniel Crawford, Hongxia Hao, Yi Liu, Turab Lookman, Rampi Ramprasad,
Matthias Scheffler, Hong Wang, Tong-Yi Zhang
J. Mater. Inf. 2025, 5, 50 http://dx.doi.org/10.20517/jmi.2025.44

Journal of Materials Informatics V