Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, ...

One of the shared, fundamental goals of most chemistry researchers is the need to predict a molecule's properties, such as its boiling or melting point. Once researchers can pinpoint that prediction, ...

The world is awash with news about artificial intelligence tools, including those intended to help chemists. But are the tools useful, a threat, or even worth the attention? It’s hard to know, ...

The 2024 Nobel Prize in chemistry recognized Demis Hassabis, John Jumper, and David Baker for using machine learning to tackle one of biology’s biggest challenges: predicting the 3D shape of proteins ...

Making high-performance proteins for medicines or consumer products can take trial after trial of tweaks, experiments and fine-tuning. A new machine learning framework squeezes all that into a single ...