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

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 ...

If nonliving materials can produce rich, organized mixtures of organic molecules, then the traditional signs we use to ...

Discover how a new machine learning method can help scientists predict which MOF structures are good candidates for advanced ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

A new machine learning tool developed at Princeton will enable researchers to sift through trillions of design options to predict which metal organic framework will be useful in laboratories or ...

Conducting polymers have emerged as a pivotal class of materials for advanced optoelectronic applications owing to their tunable molecular structure, ...

With climate change posing an unprecedented global challenge, the demand for environmentally friendly solvents in green ...

A research team at the University of Xiamen has created a machine learning potential for Pt-water interfaces. This study used molecular dynamics machine learning to uncover the complex interactions at ...