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gasteigerjo / dimenet

DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)
https://www.daml.in.tum.de/dimenet
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How to plt the image #25

Closed anny0316 closed 2 years ago

anny0316 commented 2 years ago

Hello, It is a great work. Thank you for the shared code. By the way, I want to know that how to plt the image (https://github.com/gasteigerjo/dimenet/blob/master/2dfilters_large_layer2.png). Thanks a lot.

gasteigerjo commented 2 years ago

These plots were created by loading the trained model, scanning over the angle and distance inputs and recording the resulting embeddings. The plots were then generated with matplotlib's polar projection and a pcolormesh.

anny0316 commented 2 years ago

Thank you very much, can you share the codes about these plots?

gasteigerjo commented 2 years ago

I'm afraid I can't share that code. It's not well documented, uses deprecated APIs, and would not be helpful. It would be faster if you developed your own along the lines I've mentioned above.

anny0316 commented 2 years ago

OK, Thank you.