| Spice, a dataset of drug-like molecules and peptides for training machine learning potentials P Eastman, PK Behara, DL Dotson, R Galvelis, JE Herr, JT Horton, Y Mao, ... Scientific Data 10 (1), 11, 2023 | 42 | 2023 |
| End-to-end differentiable construction of molecular mechanics force fields Y Wang, J Fass, B Kaminow, JE Herr, D Rufa, I Zhang, I Pulido, M Henry, ... Chemical Science 13 (41), 12016-12033, 2022 | 37* | 2022 |
| Computational fluorine scanning using free-energy perturbation AD Wade, A Rizzi, Y Wang, DJ Huggins Journal of Chemical Information and Modeling 59 (6), 2776-2784, 2019 | 17 | 2019 |
| Graph nets for partial charge prediction Y Wang, J Fass, CD Stern, K Luo, J Chodera arXiv preprint arXiv:1909.07903, 2019 | 14 | 2019 |
| Openmm 8: Molecular dynamics simulation with machine learning potentials P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ... The Journal of Physical Chemistry B 128 (1), 109-116, 2023 | 13 | 2023 |
| Familial atrial myopathy in a large multigenerational heart-hand syndrome pedigree carrying an LMNA missense variant in rod 2B domain (p. R335W) Y Zhang, Y Lin, Y Zhang, Y Wang, Z Li, Y Zhu, H Liu, W Ju, C Cui, M Chen Heart Rhythm 19 (3), 466-475, 2022 | 11 | 2022 |
| Spatial Attention Kinetic Networks with E(n)-Equivariance Y Wang, JD Chodera ICLR 2023, 2023 | 8 | 2023 |
| Espaloma-0.3. 0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond K Takaba, I Pulido, M Henry, H MacDermott-Opeskin, JD Chodera, ... arXiv preprint arXiv:2307.07085, 2023 | 3 | 2023 |
| EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment Y Wang, I Pulido, K Takaba, B Kaminow, J Scheen, L Wang, JD Chodera arXiv preprint arXiv:2302.06758, 2023 | 3 | 2023 |
| Stochastic aggregation in graph neural networks Y Wang, T Karaletsos arXiv preprint arXiv:2102.12648, 2021 | 3 | 2021 |
| Graph Machine Learning for (Bio) Molecular Modeling and Force Field Construction Y Wang Weill Medical College of Cornell University, 2023 | 1 | 2023 |
| Bayesian Active Drug Discovery Y Wang, M Nguyen, M Retchin, JD Chodera, T Karaletsos ICML Real ML Workshop, https://realworldml.github.io/files/cr/4, 2020 | | 2020 |
