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Find method for RI prediction for different RI types on NIST and Wiley #104

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hechth opened this issue Nov 27, 2023 · 0 comments

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hechth commented Nov 27, 2023 •

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We need to train our own model -> first part would be to start with an scipy SVM using computed fingerprints from matchms and then train a model.

Details on the Scipy implementation of an SVM are available here: https://scikit-learn.org/stable/modules/svm.html#implementation-details

Accuracy for training set should be within 20 points

Related papers:
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3163042/
https://www.sciencedirect.com/science/article/abs/pii/S0169743920301416
https://www.sciencedirect.com/science/article/pii/S0021967323004028
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8430916/

wverastegui self-assigned this

hechth unassigned wverastegui

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