Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies

Engineering & Materials Science

• Solvation 100%
• Free energy 74%
• Surface mount technology 72%
• Molecules 60%
• Set theory 40%
• Carrier concentration 17%
• Charge density 17%
• Electrostatics 13%
• Uncertainty 7%
• Geometry 7%

Physics & Astronomy

• solvation 68%
• free energy 50%
• predictions 33%
• molecules 33%
• performance 27%
• deviation 17%
• electrostatics 9%
• continuums 9%
• geometry 7%

Chemical Compounds

• Solvation 53%
• Gibbs Free Energy 47%
• Molecule 16%
• Charge Density 15%
• Electron Density 14%