This question is important for optimizing the properties of the carbon material in real-world applications, and researchers at CSIRO in Australia have now tried to answer it using machine learning.

A machine learning approach could allow computers to determine the electronic structure of molecules without having to use the most resource-intensive equations of density functional theory ...

Here, by using a deep-learning network that already captures general principles of protein structure, we eliminate the need for fold-specific rules and open up the possibility of focusing on just ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...

Scientists have successfully tested the use of machine learning models to guide the design ... including multiple linear regression (MLR), random forest (RF), light gradient boosting machine ...

Open any introductory biology textbook, and you'll see a familiar diagram: A blobby-looking cell filled with brightly colored structures ... "By using machine learning to process the data ...

Machine learning models ... creating a nanopore structure with specific properties that one is looking for, something that is particularly useful in gas separation. "Using STRONGs and neural ...