diff --git a/README.md b/README.md index c73d945..eee8189 100644 --- a/README.md +++ b/README.md @@ -58,13 +58,16 @@ conformations, the range of sizes spanned by the molecules/clusters, and the lis ## Citing The Dataset -Please cite this manuscript for papers that use the SPICE dataset: +Please cite these manuscripts for papers that use the SPICE dataset: Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, and Thomas E. Markland. "SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials." Scientific Data 10, 11 (2023). https://doi.org/10.1038/s41597-022-01882-6 +Peter Eastman, Benjamin P. Pritchard, John D. Chodera, Thomas E. Markland. "Nutmeg and SPICE: Models and Data for +Biomolecular Machine Learning." J. Chem. Theory Comput. 20, 19, 8583-8593 (2024). https://doi.org/10.1021/acs.jctc.4c00794 + To cite a particular version of the dataset, cite the Zenodo DOI found on the Releases page and shown above for the most recent version.