Incorporating Element Mover's Distance / DensMAP chemical novelty embeddings

[sgbaird]

Any interest in this? The thought came to mind while browsing Vickers Hardness in MPDS. For the most part, it seemed like to the left were binary compounds and to the right were ternaries, quaternaries, etc.

Here is an example of the DensMAP embeddings along with some other plots that also might make for interesting visualizations.

See also https://elmd.io/plots/ which is where the original idea came from, i.e.:

Hargreaves, C. J.; Dyer, M. S.; Gaultois, M. W.; Kurlin, V. A.; Rosseinsky, M. J. The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions. Chem. Mater. 2020, 32 (24), 10610–10620. https://doi.org/10.1021/acs.chemmater.0c03381.

I don't have much experience with web development, but I can certainly help with the Python code if this is of interest. Happy to answer any questions, too.

Btw, really impressed with the slick interface of MPDS. Thank you for suggesting it to me.

[blokhin]

Hi @sgbaird many thanks for the nice encouraging suggestion! I'll write you an email in the next few days so we can discuss that tête-à-tête.

[sgbaird]

Sounds good!