2 papers
physics.chem-ph2025
Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning
William Colglazier, Nicholas Lubbers, Sergei Tretiak +2
We present a multitask machine learning strategy for improving the prediction of molecular dipole moments by simultaneously training on quantum dipole magnitudes and inexpensive Mu…
physics.chem-ph2025
PySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
Vishikh Athavale, Nikita Fedik, William Colglazier +3
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock…