Many properties of molecules cannot be predicted from the properties of the atoms they consist of. These properties only ...

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

In principle, however, these properties can be seen everywhere. In molecules, the wave properties of atomic nuclei are obvious and can be observed in the internal vibrations of the atomic nuclei ...

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 ...

(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 ...

Liquid hydrogen used as fuel and in medical technology needs to be in the para form, but converting between the two forms ...

One of the most basic things we are taught in school science classes is that water can exist in three different states, either as solid ice, liquid water, or vapour gas. But an international team of ...