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Version 1.1 🎉#26

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JacksonBurns merged 18 commits intomainJacksonBurns/fastprop:mainfrom v1-1/jcheminf_revisionsJacksonBurns/fastprop:v1-1/jcheminf_revisionsCopy head branch name to clipboardJan 16, 2025

+227-142

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Commits on Jan 16, 2025

• condense paper announcement and update supported python versions

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  1019e66

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• increment minor version pending some changes

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  08b34ed

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• add support for molecular standardization

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• clarify the choice of mordred as the featurizer

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• clarify explicit support for multitask problems

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• clarify existing support for SHAP anlysis of trained fastprop models

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• stop using QOI; restructure abstract to focus more on fastprop

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• small comments as suggested by reviewer 3

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• editor note on additional benchmarks; shore up performance claims

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• allow not using the whole cpu for mordred calculation

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• fix bug where hopt would not run if gpu not present

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  8a0b354

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• expand on some possible drawbacks

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• clarify how to get to the datasets

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• allow using entire dataset for training

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• formatting

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• allow disabling scaling, in case you already did it outside of predict

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• delete trash file

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• re-render PDFs

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