papersshort.bib

@article{hruska2018quantitative,
  title={Quantitative comparison of adaptive sampling methods for protein dynamics},
  author={Hruska, Eugen and Abella, Jayvee R and N{\"u}ske, Feliks and Kavraki, Lydia E and Clementi, Cecilia},
  journal={J. Chem. Phys.},
  year={2018},
  url={https://doi.org/10.1063/1.5053582},
}

@article{hruska2019extensible,
  title={Extensible and Scalable Adaptive Sampling on Supercomputers},
  author={Hruska, Eugen and Balasubramanian, Vivekanandan and Lee, Hyungro and Jha, Shantenu and Clementi, Cecilia},
  journal={J. Chem. Theory Comput.},
  year={2020},
  url={https://pubs.acs.org/doi/10.1021/acs.jctc.0c00991},
}

@article{redox1,
  title={Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models}, 
  url={https://doi.org/10.1021/acs.jctc.1c01040}, 
  journal={J. Chem. Theory Comput.}, 
  author={Hruska, Eugen and Gale, Ariel and Liu, Fang}, 
  year={2022},
}

@article{auto1,
author = {Hruska, Eugen and Gale, Ariel and Huang, Xiao and Liu, Fang},
journal = {J. Chem. Phys.},
title = {{AutoSolvate : A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules}},
url = {https://doi.org/10.1063/5.0084833},
year = {2022},
}

@article{hruska2022ground,
  title={Ground truth explanation dataset for chemical property prediction on molecular graphs},
  journal = {Preprint},
  author={Hruska, Eugen and Zhao, Liang and Liu, Fang},
  year={2022},
  url={https://doi.org/10.26434/chemrxiv-2022-96slq-v2},
}