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ML4Chem: A Machine Learning Package for Chemistry and Materials Science
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
ML4Chem is an open-source machine learning library for chemistry and materials science. It
provides an extendable platform to develop and deploy machine learning models and pipelines and
is targeted to the non-expert and expert users. ML4Chem follows user-experience design and offers
the needed tools to go from data preparation to inference. Here we introduce its atomistic module
for the implementation, deployment, and reproducibility of atom-centered models. This module is
composed of six core building blocks: data, featurization, models, model optimization, inference,
and visualization. We present their functionality and ease of use with demonstrations utilizing
neural networks and kernel ridge regression algorithms.