Dataset with explit-solvent forces on organic molecules
Open access
Date
2024-04-09Type
- Dataset
ETH Bibliography
yes
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Abstract
This dataset contains:
- Complete dataset of molecular conformers and corresponding forces as a SDF (dataset.sdf)
- Complete training data for the ML model in pytorch format (train_set.pt)
- Complete external test data for the ML model in pytorch format (test_set.pt)
- Example trajectories for the analysis (Example_analysis_trajectories.tar.gz) Show more
Permanent link
https://doi.org/10.3929/ethz-b-000667722Contributors
Contact person: Riniker, Sereina
Data collector: Katzberger, Paul
Project leader: Riniker, Sereina
Research group: Riniker, Sereina
Publisher
ETH ZurichSubject
Computational chemistryOrganisational unit
09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
Funding
ETH-50 21-1 - Development of an Improved Implicit Solvation Approach Through Machine Learning from Molecular Dynamics Simulations (ETHZ)
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ETH Bibliography
yes
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