What are amons?

We describe details on generation of amons, which are to be used for training ML models.

For more details, see the paper [1].

covalent amons

The most fundamental amons are those covalently connected fragments of query mol.

vdW amons

Non-covalent amons are typically made up of at least two covlent amons.

static amons

This type of amons could be any of the above two kinds.

References

[1] Huang, B., von Lilienfeld, O.A. Quantum machine learning using atom-in-molecule-based fragments selected on the fly. Nat. Chem. (2020). https://doi.org/10.1038/s41557-020-0527-z