Bypassing the Kohn-Sham equations with machine learning

Chemical Compounds

• Malonaldehyde 100%
• Proton Transfer 61%
• Molecular Dynamics 50%
• Electronic State 50%
• Simulation 43%
• Density Functional Theory 42%
• Energy 32%
• Reaction Yield 27%
• Time 24%
• Molecule 23%

Medicine & Life Sciences

• Machine Learning 77%
• Learning 50%
• Density Functional Theory 39%
• Psychology Transfer 26%
• Molecular Dynamics Simulation 25%
• Protons 23%
• Malondialdehyde 22%

Physics & Astronomy

• machine learning 86%
• learning 55%
• functionals 16%
• flux density 13%
• density functional theory 13%
• electronic structure 12%
• molecular dynamics 12%
• protons 11%
• molecules 9%
• simulation 6%
• energy 5%