Turning uncertainty into a design tool for AI-engineered molecules

While precision seems critical for science, researchers from the U.S. Department of Energy's (DOE) Brookhaven National Laboratory and Texas A&M University are embracing uncertainty, using it to fine-tune artificial intelligence (AI)-based molecular design models. The resulting models can generate molecules with better predicted properties than those offered by the original models. The work is featured on the February 2026 cover of Molecular Systems Design & Engineering.