Atoms never stay still. Even in their lowest energy state, they vibrate due to quantum effects. Now, for the first time, ...

If you rotate an image of a molecular structure, a human can tell the rotated image is still the same molecule, but a machine-learning model might think it is a new data point. In computer science ...

In cheminformatics, where machine learning is transforming our understanding of how molecular properties are predicted and ...

From left: Charles Christoffer, Genki Terashi and Daisuke Kihara of Purdue University launched the high-tech software startup Molecular Intelligence to determine 3D structures of biomolecules. The ...