Quantitative comparison of adaptive sampling methods for protein dynamics E Hruska, JR Abella, F Nüske, LE Kavraki, C Clementi The Journal of chemical physics 149 (24), 2018 | 63 | 2018 |
Extasy: Scalable and flexible coupling of md simulations and advanced sampling techniques V Balasubramanian, I Bethune, A Shkurti, E Breitmoser, E Hruska, ... 2016 IEEE 12th International Conference on e-Science (e-Science), 361-370, 2016 | 26* | 2016 |
Extensible and scalable adaptive sampling on supercomputers E Hruska, V Balasubramanian, H Lee, S Jha, C Clementi Journal of Chemical Theory and Computation 16 (12), 7915-7925, 2020 | 24 | 2020 |
Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models E Hruska, A Gale, F Liu Journal of Chemical Theory and Computation 18 (2), 1096-1108, 2022 | 21 | 2022 |
AutoSolvate : A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules E Hruska, A Gale, X Huang, F Liu The Journal of Chemical Physics 156 (12), 1-31, 2022 | 18 | 2022 |
Δ-Machine learning for quantum chemistry prediction of solution-phase molecular properties at the ground and excited states X Chen, P Li, E Hruska, F Liu Physical Chemistry Chemical Physics 25 (19), 13417-13428, 2023 | 8 | 2023 |
Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model A Gale, E Hruska, F Liu The Journal of Chemical Physics 154 (24), 2021 | 5 | 2021 |
Ground truth explanation dataset for chemical property prediction on molecular graphs E Hruska, L Zhao, F Liu ChemRxiv, 2022 | 3 | 2022 |
Machine learning: An overview E Hruska, F Liu Quantum Chemistry in the Age of Machine Learning, 135-151, 2023 | 1 | 2023 |
Explainable Machine Learning Identification of Superconductivity from Single-Particle Spectral Functions X Chen, Y Sun, E Hruska, V Dixit, J Yang, Y He, Y Wang, F Liu arXiv preprint arXiv:2406.04445, 2024 | | 2024 |
Adaptive Sampling of Conformational Dynamics E Hruska Rice University, 2020 | | 2020 |