James McDonaghinChemical-modellingFour Methods for Balancing Categorical Data Sets: Application Case to Chemical DataFour options for balancing datasets with categorical values in the chemical sciences.Aug 7, 2023Aug 7, 2023
James McDonaghinChemical-modellingBuilding Structure Based Machine Learning Representations for ChemistryThis article is based on some of my own work in material discovery. We provide code you can use to define your own structure based…Jul 19, 2023Jul 19, 2023
James McDonaghinChemical-modellingMachine Learning Models as Potentials in Chemical CalculationsUsing machine learning to accurately estimate the results of chemical calculations.Jul 8, 20231Jul 8, 20231
James McDonaghinChemical-modellingDoing Quantum Chemistry through PythonIn this article we will explore running quantum chemistry through python using the Psi4 program.Jun 26, 2023Jun 26, 2023
James McDonaghinChemical-modellingHow To: Energy and Geometry OptimisationA guide to introduce some standard quantum chemistry calculations using the GAMESS US software.Jun 17, 2023Jun 17, 2023