Chemistry-aware AI can generate millions of plausible new molecules

Finding and developing new molecules is one of the great research endeavors of modern chemistry. From the development of new drugs to the creation of more sustainable materials, everything depends on finding new combinations of atoms with useful properties. Now, a research team from the Universitat Rovira i Virgili (URV) has developed an artificial intelligence tool capable of generating millions of new molecules which, although still unknown to science, comply with the laws of chemistry and could therefore be realistic possibilities. The research results have been published in the journal Nature Machine Intelligence.