RUDN University chemists, biologists and physicians have found a simple way to predict the properties of compounds of drugs with metals. This can be done using topological indices - numbers that ...

A new framework uses machine learning to simultaneously predict molecular properties and generate new molecules using only a small amount of data for training ...

(Nanowerk News) Prof. Alexandre Tkatchenko and his research team at the University of Luxembourg in collaboration with Cornell University and the Argonne National Laboratory have introduced a novel ...

The illustration depicts some of the innovative ideas that underpin the new machine learning model that can quickly and accurately predict the dielectric function of simple molecules, such as shifting ...