Dlux804 / McQuade-Chem-ML

Development of easy to use and reproducible ML scripts for chemistry.
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Knowledge Graph output of model results #16

Closed Dlux804 closed 3 years ago

Dlux804 commented 4 years ago

Is your feature request related to a problem? Please describe. Current output of model results and parameters is complicated and does not fit into a spread sheet format.

Describe the solution you'd like Output of model results as a graph. Model run is an entity that has subnodes of featurization method, data, learning algorithm. Those would feed into results.

Describe alternatives you've considered I have stuck all the outputs, minus the PvA graph into a csv and it is really ugly. It has a csv inside a csv...

Additional context Model_Results_Graph

Dlux804 commented 4 years ago

@andreshyer This is what I want to talk to you about tomorrow.

Dlux804 commented 4 years ago

@qle2 Must adjust csv output so that the PvAM data is not a truncated dataframe printout.

qle2 commented 4 years ago

@Dlux804 Please checkout model_kg.py located in branch quang_neo4j in folder neo4j. Instructions is in the code

Dlux804 commented 4 years ago

@qle2 Unfortunately, I will do not have time right now to look into your code and spin it up. Can you summarize what you have accomplished? Pictures would be very helpful.

qle2 commented 4 years ago

@Dlux804

I have successfully created a knowledge graph using all of your machine learning results without running into the previous problems (missing nodes, no relationships, ...etc). It was all done in Python and it can definitely be standardized since all of our CSVs will look the same.

Everything: image

Single graph: image

Problems that can be fixed quickly:

Feature list doesn't show up on the bottom of the GUI even though it is short. image

But something as long as the regressor string does: image

image

Potential problem: