Neo-1 is the first model to unify de novo molecular generation and atomic-level structure prediction in a single model, by generating latent representations of whole molecules instead of predicting ...

Programmable material systems are emerging architectural structures but the co-design of structure, material, and external stimuli present grand challenges. A team with Northwestern Engineering’s Wei ...

On Wednesday, the Nobel Committee announced that it had awarded the Nobel Prize in chemistry to researchers who pioneered major breakthroughs in computational chemistry. These include two researchers ...

Enzymes with specific functions are becoming increasingly important in industry, medicine and environmental protection. For example, they make it possible to synthesize chemicals in a more ...

In the wee hours of an October morning, David Baker, a protein biologist at the University of Washington (UW), received the most-awaited phone call in a scientist’s career. Halfway around the world, ...