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.

The system, called CoCoGraph, works in a similar way to generative artificial intelligence tools for text or images, such as ChatGPT or Dall-E. “These models create new content that looks very much like the real thing. Our algorithm does the same, but with molecules,” explains Roger Guimerà, an ICREA Research Professor in the Department of Chemical Engineering at the URV.

Unlike other AI tools, however, the model does not yet respond to specific instructions. For the moment it simply carries out the more basic task of generating plausible molecules, that is, structures that comply with the rules of chemistry.