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Pull requests: zmzhang/SigmaCCS

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Pull requests list

Rename Bais to Metrics
#8 by yuxuanliao was merged Apr 30, 2023 Loading…
performance on the test set and the external test set with large rotations, and performance on the test set with completely random rotations
#7 by yuxuanliao was merged Mar 15, 2023 Loading…
delete the evaluation metrics which have been defined in the sigma/GraphData.py, upload the external test set, and performance on the test set and the external test set with large rotations
#6 by yuxuanliao was merged Mar 13, 2023 Loading…
the exchange of the parameters of r2_score function (y_true and y_pred)
#5 by yuxuanliao was merged Mar 5, 2023 Loading…
Taken the lipid (PubChem CID: 114944) as an example to show the multidimensional filtering assisted by SigmaCCS
#4 by yuxuanliao was merged Mar 2, 2023 Loading…
Add the multidimensional filtering and the CCS prediction for the same molecule with different coordinates
#3 by yuxuanliao was merged Mar 2, 2023 Loading…
load the mouse lung dataset with 761 lipids in negative ion mode
#2 by yuxuanliao was merged Mar 2, 2023 Loading…
Taken the lipid (PubChem CID: 114944) as an example to show the multidimensional filtering assisted by SigmaCCS
#1 by yuxuanliao was merged Mar 2, 2023 Loading…
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