Citation

If you use this code, please cite our paper:

@article{park_scalable_2024,
	title = {Scalable Parallel Algorithm for Graph Neural Network Interatomic Potentials in Molecular Dynamics Simulations},
	volume = {20},
	doi = {10.1021/acs.jctc.4c00190},
	number = {11},
	journal = {J. Chem. Theory Comput.},
	author = {Park, Yutack and Kim, Jaesun and Hwang, Seungwoo and Han, Seungwu},
	year = {2024},
	pages = {4857--4868},
}

If you utilize the multi-fidelity feature of this code or the pretrained model SevenNet-MF-ompa, please cite the following paper:

@article{kim_sevennet_mf_2024,
	title = {Data-Efficient Multifidelity Training for High-Fidelity Machine Learning Interatomic Potentials},
	volume = {147},
	doi = {10.1021/jacs.4c14455},
	number = {1},
	journal = {J. Am. Chem. Soc.},
	author = {Kim, Jaesun and Kim, Jisu and Kim, Jaehoon and Lee, Jiho and Park, Yutack and Kang, Youngho and Han, Seungwu},
	year = {2024},
	pages = {1042--1054},
}

If you utilize the pretrained model SevenNet-Omni or multi-task training strategies including task-specific regularization and domain-bridging dataset, please cite the following paper:

@article{kim_optimizing_2025,
	title = {Optimizing Cross-Domain Transfer for Universal Machine Learning Interatomic Potentials},
	doi = {10.48550/arxiv.2510.11241},
	journal = {arXiv},
	author = {Kim, Jaesun and You, Jinmu and Park, Yutack and Lim, Yunsung and Kang, Yujin and Kim, Jisu and Jeon, Haekwan and Ju, Suyeon and Hong, Deokgi and Lee, Seung Yul and Choi, Saerom and Kim, Yongdeok and Lee, Jae W and Han, Seungwu},
	year = {2025},
}