HICAI-ZJU / KANO

Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".
MIT License
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OWL File Understanding #15

Closed Pixelatory closed 1 year ago

Pixelatory commented 1 year ago

I'm having a little trouble understanding some properties in the .owl file.

With the first entry "http://www.semanticweb.org/ElementKG#Sc", what does hasBoilingPoint7 mean with reference to the other elements? Also, what does hasHardness3 mean?

I am just not understanding why there's a 7 at the end of the hasBoilingPoint, and what this property has to do in relation with the other elements listed under "http://www.semanticweb.org/ElementKG#Sc".

ZJU-Fangyin commented 1 year ago

The numbers that you see at the end of property names like hasBoilingPoint7 and hasHardness3 are indicative of groups or categories that these elements fall into, based on the discretization of continuous chemical attribute values. This is a method we utilized to facilitate the interconnection of different element entities within our knowledge graph.

In the specific section "ElementKG construction and representation" (fourth paragraph) of our paper, we have detailed this process. To provide a brief overview, we discretize the continuous chemical attribute values of elements and utilize them as object properties (like inRadiusGroup1 and inWeightGroup2) to establish connections between different element entities. In this case, the “7” in hasBoilingPoint7 and the “3” in hasHardness3 denote specific groups that these elements are categorized into based on their boiling point and hardness values, respectively.

I hope this helps in understanding the properties of the .owl file.

Pixelatory commented 1 year ago

Yes that helped a lot, thank you. Just one more thing: do you have the scripts for the discretization of the attributes? I could not find that in this repository.

ZJU-Fangyin commented 1 year ago

Since the OWL file was primarily constructed manually, we do not have specific scripts for the discretization of attributes.

Pixelatory commented 1 year ago

That's okay. Thank you for the help, and very nice work.

ZJU-Fangyin commented 1 year ago

Thank you very much for your attention!