TLDR; To figure out property of chemical composition of one specific form there is a method called DFT which is expensive. There are 10^6 combinations for this

TLDR; To figure out property of chemical composition of one specific form there is a method called DFT which is expensive. There are 10^6 combinations for this molecule composition from elements. So they train ridge-regression model to predict it instead of DFT and find some interesting compositions. I wonder if it is possible to find much more general molecules that might have interesting properties through ML. Original paper: https://journals.aps.org/prl/pdf/10.1103/PhysRevLett.117.135502 https://journals.aps.org/prl/pdf/10.1103/PhysRevLett.117.135...