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Processing molecular representations #6

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takafumi-shiraogawa opened this issue Jun 6, 2023 · 0 comments

takafumi-shiraogawa commented Jun 6, 2023 •

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In QML_Tutorial.ipynb, I found two errors.

Same training and test data sets are used.
In exercise 4, the representations (X_test) do not correspond to the test atomization energies (Y_test), which yields a large mean-absolute-error (MAE).

To solve these issues, the following two lines in the fourth cell can be removed:
# Run on only a subset of the first 1000 (for speed)
X = X[:1000]

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