Published November 2, 2021
| Version v1
Dataset
Open
Supporting data for: "Data-driven discovery of cardiolipin-selective small molecules by computational active learning"
Authors/Creators
- 1. Van 't Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam
- 2. Pritzker School of Molecular Engineering, University of Chicago
- 3. Department of Chemistry - Biochemistry, Johannes Gutenberg University Mainz
Description
This repository contains supporting data and code for the paper titled "Data-driven discovery of cardiolipin-selective small molecules by computational active learning" by Bernadette Mohr, Kirill Shmilovich, Isabel Kleinwächter, Dirk Schneider, Andrew L.Ferguson, and Tristan Bereau.
Files
5Rings_size02to08.csv
Files
(259.4 MB)
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model_checkpoint_LR_3.5e-4_LD_16_MAE_False_PE_False_ID_256_REG_RAE_OS_False_BS_64_L2_0.1_SN_False.pt
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Additional details
Funding
- U.S. National Science Foundation
- Institute for Pure and Applied Mathematics 1440415
- U.S. National Science Foundation
- MRI: Acquisition of a high-performance GPU-based computer for advanced multiscale materials modeling 1828629
- U.S. National Science Foundation
- Graduate Research Fellowship Program (GRFP) 1746045