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Dlux804 / McQuade-Chem-ML

Development of easy to use and reproducible ML scripts for chemistry.
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Bayes #20

Closed Dlux804 closed 4 years ago

Dlux804 commented 4 years ago

Closes #17 by adding BayesSearchCV function to optimize hyperparameters. Uses the skopt package which requires the to-be-tuned parameters to be formatted differently from the standard RandomCV. RandomCV and GridCV will no longer work, but can easily be turned back on.

The parameter grids have been updated for Adaboost, GDB, KNN, RF, and SVR.

pep8speaks commented 4 years ago

Hello @Dlux804! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 19:1: E303 too many blank lines (4) Line 20:80: E501 line too long (96 > 79 characters) Line 25:80: E501 line too long (86 > 79 characters) Line 26:80: E501 line too long (86 > 79 characters) Line 27:80: E501 line too long (86 > 79 characters) Line 28:80: E501 line too long (86 > 79 characters) Line 29:80: E501 line too long (86 > 79 characters) Line 40:80: E501 line too long (91 > 79 characters) Line 51:80: E501 line too long (89 > 79 characters) Line 53:30: E203 whitespace before ',' Line 53:31: E231 missing whitespace after ',' Line 53:33: E203 whitespace before ',' Line 53:34: E231 missing whitespace after ',' Line 53:80: E501 line too long (94 > 79 characters) Line 54:29: E231 missing whitespace after ',' Line 54:34: E231 missing whitespace after ',' Line 54:36: E231 missing whitespace after ',' Line 54:80: E501 line too long (94 > 79 characters) Line 55:80: E501 line too long (85 > 79 characters) Line 92:16: E203 whitespace before ':' Line 94:17: E203 whitespace before ':' Line 139:80: E501 line too long (82 > 79 characters) Line 148:22: E261 at least two spaces before inline comment Line 148:23: E262 inline comment should start with '# ' Line 221:1: W391 blank line at end of file

Line 23:57: E231 missing whitespace after ',' Line 63:65: E127 continuation line over-indented for visual indent Line 63:80: E501 line too long (115 > 79 characters) Line 73:80: E501 line too long (116 > 79 characters) Line 76:68: E231 missing whitespace after ',' Line 76:80: E501 line too long (125 > 79 characters) Line 126:48: E225 missing whitespace around operator Line 127:80: E501 line too long (88 > 79 characters) Line 130:80: E501 line too long (87 > 79 characters) Line 138:1: E303 too many blank lines (3) Line 168:1: W391 blank line at end of file

Line 48:80: E501 line too long (118 > 79 characters)

Line 67:37: E261 at least two spaces before inline comment

Comment last updated at 2020-01-17 15:29:08 UTC
Dlux804 commented 4 years ago

@qle2 I have updated grid.py per your request. Please confirm and finish the review/merge.

Dlux804 commented 4 years ago

@qle2 Please finish this review and merge.