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• GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules

  Lupo Pasini, M. (Creator), Yoo, P. (Creator), Mehta, K. (Creator) & Irle, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Nov 22 2022

  DOI: 10.13139/OLCF/1890227

  Dataset

• HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

  Lupo Pasini, M. (Creator), Choi, J. Y. (Creator), Mehta, K. (Creator), Zhang, P. (Creator), Rogers, D. (Creator), Bae, J. (Creator), Ibrahim, K. (Creator), Aji, A. (Creator), Schulz, K. W. (Creator), Polo, J. (Creator) & Balaprakash, P. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Nov 1 2024

  DOI: 10.13139/OLCF/2474799

  Dataset

• ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules

  Lupo Pasini, M. (Creator), Mehta, K. (Creator), Yoo, P. (Creator) & Irle, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jan 12 2023

  DOI: 10.13139/OLCF/1907919

  Dataset