Machine learning of molecular electronic properties in chemical compound space

Physics & Astronomy

• chemical compounds 100%
• machine learning 91%
• molecular electronics 91%
• molecular properties 23%
• Cartesian coordinates 22%
• atomizing 20%
• electron affinity 20%
• ionization potentials 19%
• molecules 19%
• excitation 17%
• screening 15%
• eigenvalues 15%
• costs 13%
• electronic structure 13%
• orbitals 12%
• ground state 11%
• energy 10%
• electronics 9%
• atoms 9%