There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's ...

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

Machine learning (ML) is increasingly being utilized to optimize the research paradigm and shorten the time from discovery to application of novel functional materials, pharmaceuticals, and fine ...

Fast-scanning atomic force microscopy imaging of the molecule at two different time points shows positional shifts along the polymer chain on the left. On the right, the molecular structure of PEG ...

Ferrocene is a key molecule for developing molecular machines. However, it readily decomposes on the surface of flat noble metal substrates, marking a significant challenge. Now researchers have ...

Imagine a microscopic locomotive moving back and forth along a track, propelling itself without any external force. At the molecular level, this concept forms the foundation of molecular motors -- ...