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Revised MD17 dataset

Anders Christensen1*, O. Anatole von Lilienfeld1*

1 Department of Chemistry, University of Basel, Switzerland

* Corresponding authors emails: anders.christensen@unibas.ch, anatole.vonlilienfeld@unibas.ch
DOI10.24435/materialscloud:wy-kn [version v1]

Publication date: Jul 23, 2020

How to cite this record

Anders Christensen, O. Anatole von Lilienfeld, Revised MD17 dataset, Materials Cloud Archive 2020.82 (2020), doi: 10.24435/materialscloud:wy-kn.


The original MD17 dataset (http://quantum-machine.org/datasets/#md-datasets) [Chemiela et al. Sci. Adv. 3(5), e1603015, 2017] contains numerical noise. Thus, any numbers presented from benchmarks on this data are likely flawed. Here, we present a new dataset with negligible numerical noise for benchmarking of forces and energy predictions for molecular dynamics simulations. As the structures are taken from a molecular dynamics simulation (i.e. time series data), they are not guaranteed to be independent samples. This is easily evident from the autocorrelation function for the original MD17 dataset. In short: DO NOT train a model on more than 1000 samples from the revised dataset, and do not train models for more than 50 samples from the original MD17 dataset. Data already published with 50K samples on the original MD17 dataset should be considered meaningless due to this fact and due to the noise in the original data.

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External references

Preprint (Preprint in which data is presented)


Chemistry Machine Learning Noise Forces Energies Molecules

Version history:

2020.82 (version v1) [This version] Jul 23, 2020 DOI10.24435/materialscloud:wy-kn