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 ...

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 ...

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 ...

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 ...