@article{sivonxay2026gradient,
  title = {Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs},
  author = {Sivonxay, Eric and Attia, Lucas and Spotte-Smith, Evan Walter Clark and Sanchez-Lengeling, Benjamin and Xia, Xiaojing and Bardhan, Robert and Blau, Samuel M.},
  journal = {Nature Computational Science},
  volume = {6},
  pages = {83--95},
  year = {2026},
  month = jan,
  doi = {10.1038/s43588-025-00917-3},
  url = {https://doi.org/10.1038/s43588-025-00917-3},
  preprint = {https://doi.org/10.26434/chemrxiv-2024-1dw4q},
  github = {https://github.com/BlauGroup/NanoParticleTools},
  keywords = {materials, graphs, ai},
  abstract = {Develops differentiable heterogeneous graph neural network surrogates for kinetic Monte Carlo simulations of core-shell upconverting nanoparticles, achieving 6.5-fold experimental emission enhancement via gradient ascent.},
}