Proteins are among the most studied molecules in biology, yet new research from the University of Göttingen shows they can ...

Computational chemistry ... While ML competitions in data science have produced exceptional algorithms, there is a need for more open ML contests in chemistry to nurture young talent.

Machine-learning algorithms ... readable data, Kearnes thinks computational chemists will not be the only ones using it. A good database and hard problems like predicting chemistry, could also ...

The development of advanced methodologies in theoretical chemistry has ... understanding of electronic structure and chemical dynamics and the application of computational methodologies.

CAS maintains databases of chemical information, including molecular structures and properties, as well as reaction procedures and conditions. That’s exactly the kind of data computational ...

David Baker, Demis Hassabis and John Jumper have been awarded the 2024 Nobel Prize for Chemistry. One half of the prize has been awarded to David Baker “for computational ... the structure predictions ...

On Wednesday, the Nobel Committee announced that it had awarded the Nobel Prize in chemistry to ... on two large existing data sets. One included every protein structure that had been solved ...

The Department of Theoretical and Computational ... route to the structure determination of biomolecules. Due to the super-low signal-to-noise-ratio, computing the structure from such data is ...

The Beijing-based tech giant is recruiting American talent in computational biology, quantum chemistry ... tackling complex challenges in protein structure prediction, molecular conformation ...