CoCoGraph uses a diffusion model, a technique common in image generation, to generate realistic molecules for therapeutics ...

Finding and developing new molecules is one of the great research endeavors of modern chemistry. From the development of new ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...

Researchers at Universitat Rovira i Virgili have developed CoCoGraph, an AI tool that can generate millions of new, chemically valid molecules. Using a diffusion model adapted for molecular structures ...

The study, published in Communications Chemistry, explores the first AI‑powered model that can keep molecular simulations running safely and smoothly, even when molecules are pushed to extreme ...

Using generative artificial intelligence (generative AI), scientists from Massachusetts Institute of Technology (MIT) and their collaborators elsewhere designed novel antibiotics capable of combating ...

Chemists and computer scientists tapped AI to find new disinfectants to combat the growing threat of dangerous "superbugs."The Journal of Chemical ...

Efforts to build a better digital “nose” suggest that our perception of scents reflects both the structure of aromatic molecules and the metabolic processes that make them. Alex Wiltschko began ...