PUBLICATIONS

  1. Benchmarking machine learning models on a dielectric constant database for bandgap prediction
    M. H. Yazdani, P. S. Branicio, and K. Nomura
    The Journal of Computational Science Education 15, 1: 10-12 (2024)
  2. Scalable computation of anisotropic vibrations for large macromolecular assemblies
    J. H. Lam, A. Nakano, and V. Katritch
    Nature Communications 15, 3479: 1-16 (2024)
  3. Allegro-Legato: scalable, fast, and robust neural-network quantum molecular dynamics via sharpness-aware minimization
    H. Ibayashi, T. M. Razakh, L. Yang, T. Linker, M. Olguin, S. Hattori, Y. Luo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    ISC High Performance, LNCS 13948, 223-239 (2023)
  4. CyberMAGICS: Cyber Training on Materials Genome Innovation for Computational Software for Future Engineers
    K. Nomura, P. Dev, A. Nakano, P. Vashishta, and T. Wei
    American Society for Engineering Education (ASEE) Pacific Southwest Section Meeting , (2023)
  5. Photoexcitation-induced nonthermal ultrafast loss of long-range order in GeTe
    L. Yang, S. C. Tiwari, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta, and P. S. Branicio
    Journal of Physical Chemistry Letters 13, 10230-10236 (2022)
  6. Squishing skyrmions: symmetry guided dynamic transformation of polar topologies under compression
    T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    Journal of Physical Chemistry Letters 13, 11335-11345 (2022)
  7. VLA-SMILES: variable-length-array SMILES descriptors in neural network-based QSAR modeling
    A. Nazarova and A. Nakano
    Journal of Machine Learning and Knowledge Extraction 4, 715-737 (2022)
  8. Multiscale graph neural networks for protein residue contact map prediction
    K. Liu, R. K. Kalia, X. Liu, A. Nakano, K. Nomura, and Priya Vashishta
    Proceedings of International Conference on Artificial Intelligence (ICAI) , (2022)
  9. Probing electron transfer between metal atoms, clusters, and C60 in helium nanodroplets
    J. W. Niman, B. S. Kamerin, T. H. Villers, T. M. Linker, A. Nakano, and V. V. Kresin
    Physical Chemistry Chemical Physics 24, 10378-10383 (2022)
  10. Splash in a Flash: Sharpness-aware minimization for efficient liquid splash simulation
    V. Jetly, H. Ibayashi, and A. Nakano
    Proceedings of Annual Conference of the European Association for Computer Graphics Eurographics, 1003 (2022)
  11. A neural network for principle of least action
    B. Wang, S. Jackson, A. Nakano, K. Nomura, P. Vashishta, and R. K. Kalia
    Journal of Chemical Information and Modeling 62, 3346-3351 (2022)