PLaID++ introduces an LLM fine-tuned for stable and property-targeted inorganic crystal generation. PLaID++ achieves a ~50% higher S.U.N. (Stable, Unique, Novel) rate than prior work and robust conditional generation by space group though:
Leveraging a novel Wyckoff-based text encoding
Aligning the model using Direct Preference Optimization (DPO), an RL method guided by machine-learned interatomic potentials
Unified training across conditional and unconditional generation tasks
@article{xu2025plaid++,
title={PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design},
author={Xu, Andy and Desai, Rohan and Wang, Larry and Hope, Gabriel and Ritz, Ethan},
journal={arXiv preprint arXiv:2509.07150},
year={2025}
}
License
Most of PLaID++ is distributed under the CC BY 4.0 license. However, some components of the project are governed by different licenses: pymatgen is licensed under MIT, Hugging Face Transformers under Apache 2.0, and ASE under the GNU Lesser General Public License.
