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, ...

Jessica Lin and Zhenqi (Pete) Shi from Genentech describe a novel machine learning approach to predicting retention times for ...

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 ...