ANI neural network potentials for small molecule p K a prediction
Ross James Urquhart, Alexander van Teijlingen, Tell Tuttle · Physical Chemistry Chemical Physics · 2024
values of small molecules which utilises a combination of neural network potentials, low energy conformer searches and thermodynamic cycles. We show that neural network potentials trained on different phase and charge states can be employed in tandem to predict the full thermodynamic energy cycle of molecules. Focusing here on imidazolium derived carbene species, the method utilised can easily be extended to other functional groups of interest such as amines with further training.