Xianyuan Liu

I am currently a Senior AI Research Engineer and will soon take up the role of Academic Fellow in Multimodal AI (from March 2026) in the School of Computer Science, University of Sheffield. I am also the Assistant Head of AI Research Engineering at the Centre for Machine Intelligence.

My research focuses on developing machine learning methods and tools for materials science and multimodal learning. In particular, I use multimodal AI and large language models to construct new datasets and benchmarks for materials research, and develop multimodal AI methods for improved materials property prediction using both computational and experimental data.

I am a co-founder and principal developer of PyKale, an open-source library that delivers accessible multimodal machine learning algorithms, which is featured in PyTorch Landscape for multimodal training.

Selected Publications

Nature MI

Towards deployment-centric multimodal AI beyond vision and language

Xianyuan Liu, Jiayang Zhang, Shuo Zhou, and 45 more authors

Nature Machine Intelligence, 2025

Bib HTML

@article{liu2025towards,
  title = {Towards deployment-centric multimodal AI beyond vision and language},
  author = {Liu, Xianyuan and Zhang, Jiayang and Zhou, Shuo and van der Plas, Thijs L. and Vijayaraghavan, Avish and Grishina, Anastasiia and Zhuang, Mengdie and Schofield, Daniel and Tomlinson, Christopher and Wang, Yuhan and Li, Ruizhe and van Zeeland, Louisa and Tabakhi, Sina and Demeocq, Cyndie and Li, Xiang and Das, Arunav and Timmerman, Orlando and Baldwin-McDonald, Thomas and Wu, Jinge and Bai, Peizhen and Al Sahili, Zahraa and Alwazzan, Omnia and Do, Thao N. and Suvon, Mohammod N. I. and Wang, Angeline and Cipolina-Kun, Lucia and Moretti, Luigi A. and Farndale, Lucas and Jain, Nitisha and Efremova, Natalia and Ge, Yan and Varela, Marta and Lam, Hak-Keung and Celiktutan, Oya and Evans, Ben R. and Coca-Castro, Alejandro and Wu, Honghan and Abdallah, Zahraa S. and Chen, Chen and Danchev, Valentin and Tkachenko, Nataliya and Lu, Lei and Zhu, Tingting and Slabaugh, Gregory G. and Moore, Roger K. and Cheung, William K. and Charlton, Peter H. and Lu, Haiping},
  journal = {Nature Machine Intelligence},
  volume = {7},
  pages = {1612-1624},
  year = {2025},
  publisher = {Nature Publishing Group UK London},
  doi = {10.1038/s42256-025-01116-5},
}

Nature MI

Mask-prior-guided denoising diffusion improves inverse protein folding

Peizhen Bai, Filip Miljković, Xianyuan Liu, and 4 more authors

Nature Machine Intelligence, 2025

Bib HTML

@article{bai2025mask,
  title = {Mask-prior-guided denoising diffusion improves inverse protein folding},
  author = {Bai, Peizhen and Miljkovi{\'c}, Filip and Liu, Xianyuan and De Maria, Leonardo and Croasdale-Wood, Rebecca and Rackham, Owen and Lu, Haiping},
  journal = {Nature Machine Intelligence},
  volume = {7},
  pages = {876-888},
  year = {2025},
  publisher = {Nature Publishing Group UK London},
  doi = {10.1038/s42256-025-01042-6},
}

IEEE TCSVT

First-person video domain adaptation with multi-scene cross-site datasets and attention-based methods

Xianyuan Liu, Shuo Zhou, Tao Lei, and 3 more authors

IEEE Transactions on Circuits and Systems for Video Technology, 2023

Bib HTML Code

@article{liu2023first,
  title = {First-person video domain adaptation with multi-scene cross-site datasets and attention-based methods},
  author = {Liu, Xianyuan and Zhou, Shuo and Lei, Tao and Jiang, Ping and Chen, Zhixiang and Lu, Haiping},
  journal = {IEEE Transactions on Circuits and Systems for Video Technology},
  volume = {33},
  number = {12},
  pages = {7774-7788},
  year = {2023},
  publisher = {IEEE},
  doi = {10.1109/TCSVT.2023.3281671},
}

CIKM

PyKale: Knowledge-aware machine learning from multiple sources in Python

Haiping Lu, Xianyuan Liu, Robert Turner, and 5 more authors

In Proceedings of the 31st ACM International Conference on Information and Knowledge Management, 2022

Bib HTML Code

@inproceedings{lu2021pykale,
  title = {PyKale: Knowledge-aware machine learning from multiple sources in Python},
  author = {Lu, Haiping and Liu, Xianyuan and Turner, Robert and Bai, Peizhen and Koot, Raivo E and Zhou, Shuo and Chasmai, Mustafa and Schobs, Lawrence},
  booktitle = {Proceedings of the 31st ACM International Conference on Information and Knowledge Management},
  year = {2022},
  doi = {10.1145/3511808.3557676},
}