Timeline for Molecular orbital energies prediction with ML algorithms
Current License: CC BY-SA 4.0
5 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Sep 23, 2019 at 21:14 | comment | added | Geoff Hutchison | BTW, if you want a different data set, you might want to check PubChemQC pubchemqc.riken.jp and doi.org/10.1021/acs.jcim.7b00083 | |
| Sep 23, 2019 at 21:13 | comment | added | Geoff Hutchison | Makes a lot of sense - IMHO it's important to think critically about ML methods including "what would I want to know as a human" in addition to automated methods. | |
| Sep 23, 2019 at 16:14 | comment | added | Blade | Thanks, @Geoff Hutchison! Just a note for future readers that I found atom Hybridization to have the highest impact on the quality of prediction, followed by hydrogen neighbor count. Among the bond features also, Conjugation has high impact. | |
| Sep 23, 2019 at 16:06 | vote | accept | Blade | ||
| Sep 21, 2019 at 19:53 | history | answered | Geoff Hutchison | CC BY-SA 4.0 |