Hey Rajbanul,

I highly recommend you to check out work from Michele Ceriotti's group. He's from EPFL and quite productive in the field of ML in atomistic simulations.

Here are a few example publications to check out:

Article Unsupervised machine learning in atomistic simulations, betw...

Article Machine Learning Unifies the Modelling of Materials and Molecules

Article Transferable Machine-Learning Model of the Electron Density

Article Machine Learning for the Structure-Energy-Property Landscape...

Cheers

Tim

Thanks, Tim.

Article Deep learning: Extrapolation tool for ab initio nuclear theory

Rajbanul Akhond hope this will help you

Check this out:

https://www.ctcms.nist.gov/jarvisml/