Questions tagged [machine-learning]

For questions related to the use of machine learning techniques (neural networks, support vector machines, Gaussian process regression, etc) to study material or molecular properties.

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What kind of physical properties can be calculated from the “Valence Electron Density” data of a molecule?

I'm wondering specifically in the context of calculating physical properties from valence-electron-density data using DFT, MD, and or ML (machine learning).
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Should one normalize the “features” in binary fingerprints?

In regression models to predict chemical compounds' activities, fingerprints are often used as features. Should one normalize a fingerprint feature to be in the 0-1 range?
6
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38 views

Is there a database where one can find the Electron Density data of materials?

The database I am looking for may be experimental, computational or user-generated data. If I end up using the data, I will be providing the necessary citations and credits. Thank You.