Machine Learning in DFT calculation?

More Rajbanul Akhond's questions See All

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What Characteristics makes CNN work better?

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What are some of the research gaps in machine learning and artificial intelligence in africa?

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Anyone plz suggest relevant topic for research in image processing+Deep learning.?

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How to increase a model accuracy ?

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Can you share me how teacher education is managed in your respective national educational system?

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Can NFL theorem be valid in infinite search space in ML?

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Can polymer concentrations be calculated based on the number average molecular weight?

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What is the difference between L1 and L2 regularization in machine learning?

L1 and L2 regularization

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How to eliminate Steady state error from Reinforcement learning genetic algorithm code?

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Is there any Machine Learning/AI algorithm that lets you predict with incomplete features without missing value imputation process?

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Tim Würger

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

Rajbanul Akhond

Thanks, Tim.

Yosra Mohammed

Article Deep learning: Extrapolation tool for ab initio nuclear theory

Rajbanul Akhond hope this will help you

Pritam Kumar Panda

Check this out:

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