Yi Yang

I am a second year Ph.D. student in the Materials Science & Engineering (MSE) Department at Carnegie Mellon University, advised by Noa Marom. I’m working on applying artificial intelligence to Crystal Structure Prediction (CSP).

Previously: I got my MS in Computational Materials Science & Engineering at CMU in 2022. I got my BS in Materials Science & Engineering at China University of Geosciences (Wuhan) in 2021.

selected publications

FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms

Vahe Gharakhanyan* , Yi Yang* , Luis Barroso-Luque , Muhammed Shuaibi , Daniel S. Levine , and 19 more authors

arXiv preprint arXiv:2508.02641, 2025

arXiv Bib HTML PDF Code

@article{gharakhanyan2025fastcsp,
  title = {FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms},
  author = {Gharakhanyan*, Vahe and Yang*, Yi and Barroso-Luque, Luis and Shuaibi, Muhammed and Levine, Daniel S. and Michel, Kyle and Bernat, Viachaslau and Dzamba, Misko and Fu, Xiang and Gao, Meng and Liu, Xingyu and Noori, Keian and Purvis, Lafe J. and Rao, Tingling and Wood, Brandon M. and Rizvi, Ammar and Uyttendaele, Matt and Ouderkirk, Andrew J. and Daraio, Chiara and Zitnick, C. Lawrence and Boromand, Arman and Marom, Noa and Ulissi, Zachary W. and Sriram*, Anuroop},
  journal = {arXiv preprint arXiv:2508.02641},
  year = {2025},
}

Open Molecular Crystals 2025 (OMC25) Dataset and Models

Vahe Gharakhanyan , Luis Barroso-Luque , Yi Yang , Muhammed Shuaibi , Kyle Michel , and 14 more authors

arXiv preprint arXiv:2508.02651, 2025

arXiv Bib HTML PDF Code

@article{omc25,
  author = {Gharakhanyan, Vahe and Barroso-Luque, Luis and Yang, Yi and Shuaibi, Muhammed and Michel, Kyle and Levine, Daniel S and Dzamba, Misko and Fu, Xiang and Gao, Meng and Liu, Xingyu and Ni, Haoran and Noori, Keian and Wood, Brandon M and Uyttendaele, Matt and Boromand, Arman and Zitnick, C Lawrence and Marom, Noa and Ulissi, Zachary W and Sriram, Anuroop},
  title = {Open {Molecular} {Crystals} 2025 ({OMC25}) {Dataset} and {Models}},
  year = {2025},
  journal = {arXiv preprint arXiv:2508.02651},
}

Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press

Yi Yang , Rithwik Tom , Jose AGL Wui , Jonathan E Moussa , and Noa Marom

Journal of Chemical Theory and Computation, 2025

DOI Bib PDF Code

@article{genarrisv3,
  author = {Yang, Yi and Tom, Rithwik and Wui, Jose AGL and Moussa, Jonathan E and Marom, Noa},
  title = {Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press},
  year = {2025},
  journal = {Journal of Chemical Theory and Computation},
  doi = {10.1021/acs.jctc.5c01080},
}