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 ...

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 ...

To address these challenges, Associate Professor Takuya Taniguchi from the Center for Data Science and Ryo Fukasawa from Graduate School of Advanced Science and Engineering at Waseda University, Japan ...

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

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 ...

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 ...

(Nanowerk News) Lawrence Berkeley National Laboratory (Berkeley Lab) and several collaborating institutions have successfully demonstrated a machine-learning technique to accelerate discovery of ...

See how machine learning is spotting Alzheimer’s years before symptoms begin—using brain scans to help guide earlier, more ...