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 is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

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 ...

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 ...

Meta AI has released LeanUniverse, an open source machine learning (ML) library designed to address the growing challenges of managing datasets in large-scale machine learning projects. Built on the ...

Artificial intelligence (AI) is transforming our world, but within this broad domain, two distinct technologies often confuse people: machine learning (ML) and generative AI. While both are ...

Machine learning is a subfield of artificial intelligence, which explores how to computationally simulate (or surpass) humanlike intelligence. While some AI techniques (such as expert systems) use ...