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Found 3 papers, 2 papers with code
Compressing physical properties of atomic species for improving predictive chemistry
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials.
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment
At short range, however, these models are data driven and data limited.
The Many-Body Expansion Combined with Neural Networks
Although they are fast, NNs suffer from their own curse of dimensionality; they must be trained on a representative sample of chemical space.
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