2019
DOI: 10.26434/chemrxiv.8323271.v1
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ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Abstract: <div><i>ChemML</i> is an open machine learning and informatics program suite that is designed to support and advance the data-driven research paradigm that is currently emerging in the chemical and materials domain. <i>ChemML</i> allows its users to perform various data science tasks and execute machine learning workflows that are adapted specifically for the chemical and materials context. Key features are automation, general-purpose utility, versatility, and user-friendliness in… Show more

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Cited by 30 publications
(34 citation statements)
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“…They are, however, interdependent and often multiple iterations of each step are required to create a successful machine learning system. Specialized software frameworks have been developed to aid the set‐up and build and management of machine learning models.…”
Section: Data Analyticsmentioning
confidence: 99%
“…They are, however, interdependent and often multiple iterations of each step are required to create a successful machine learning system. Specialized software frameworks have been developed to aid the set‐up and build and management of machine learning models.…”
Section: Data Analyticsmentioning
confidence: 99%
“…We note that this and other trained density models as well as the corresponding ML workflows are available as part of the ChemML package's template and model collection ( e.g. , for retraining, customization, or transfer learning) 51. Finally, we give detailed definitions of all statistical metrics employed in this work.…”
mentioning
confidence: 99%
“…These resources provide support for data preprocessing, visualisations, and the implementation of different frameworks. We provide a list in Table IV. ChemML [108] ChemML is a machine learning and informatics program that support and advance the data-driven research in the domain of chemical and materials.…”
Section: Uncover Covid-19mentioning
confidence: 99%