Showing 5 results for Researcher: Kshitij V. Mehta
December 12, 2023
5 MIN READ
A team of computational scientists at ORNL has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules.
February 1, 2023
4 MIN READ
We released two open-source datasets named GDB-9-Ex and ORNL_AISD-Ex that provide calculations of electronic excitation energies and their associated oscillator strengths based on the time-dependent density-functional tight-binding (TD-DFTB) method.
July 18, 2022
4 MIN READ
A graph convolutional neural network (GCNN) was trained with millions of molecules to accurately predict molecular photo-optical properties by scaling data loading and training to over 1,500 GPUs on the Summit and Perlmutter supercomputers at the OLCF and NERSC supercomputing centers, respectively.
