Machine learning the Hohenberg-Kohn map for molecular excited states

Medicine & Life Sciences

• Density Functional Theory 100%
• Machine Learning 64%
• Protons 29%
• Electrons 22%
• Molecular Dynamics Simulation 15%
• Malondialdehyde 13%
• Kinetics 10%

Physics & Astronomy

• machine learning 72%
• density functional theory 35%
• excitation 27%
• functionals 21%
• protons 14%
• electronics 11%
• theorems 9%
• simulation 8%
• molecular dynamics 8%
• ground state 7%
• kinetics 6%
• energy 6%
• molecules 6%
• approximation 5%

Chemical Compounds

• Excited State 45%
• Density Functional Theory 35%
• Electron Density 26%
• Proton Transfer 25%
• Malonaldehyde 20%
• Excited Electronic State 17%
• Electronic Excitation 17%
• Energy 13%
• Transfer Reaction 13%
• Ground State 11%
• Molecular Dynamics 10%