| Enhanced sampling in molecular dynamics YI Yang, Q Shao, J Zhang, L Yang, YQ Gao The Journal of chemical physics 151 (7), 2019 | 370 | 2019 |
| Temperature dependence of homogeneous nucleation in ice H Niu, YI Yang, M Parrinello Physical review letters 122 (24), 245501, 2019 | 83 | 2019 |
| Targeted adversarial learning optimized sampling J Zhang, YI Yang, F Noé The journal of physical chemistry letters 10 (19), 5791-5797, 2019 | 60 | 2019 |
| A perspective on deep learning for molecular modeling and simulations J Zhang, YK Lei, Z Zhang, J Chang, M Li, X Han, L Yang, YI Yang, ... The Journal of Physical Chemistry A 124 (34), 6745-6763, 2020 | 59 | 2020 |
| Folding a small protein using harmonic linear discriminant analysis D Mendels, G Piccini, ZF Brotzakis, YI Yang, M Parrinello The Journal of chemical physics 149 (19), 2018 | 47 | 2018 |
| Artificial intelligence enhanced molecular simulations J Zhang, D Chen, Y Xia, YP Huang, X Lin, X Han, N Ni, Z Wang, F Yu, ... Journal of Chemical Theory and Computation 19 (14), 4338-4350, 2023 | 44 | 2023 |
| Combining metadynamics and integrated tempering sampling YI Yang, H Niu, M Parrinello The journal of physical chemistry letters 9 (22), 6426-6430, 2018 | 42 | 2018 |
| Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling YI Yang, J Zhang, X Che, L Yang, YQ Gao The Journal of Chemical Physics 144 (9), 2016 | 37 | 2016 |
| Deep reinforcement learning of transition states J Zhang, YK Lei, Z Zhang, X Han, M Li, L Yang, YI Yang, YQ Gao Physical Chemistry Chemical Physics 23 (11), 6888-6895, 2021 | 31 | 2021 |
| Dynamics and kinetics study of “In-Water” chemical reactions by enhanced sampling of reactive trajectories J Zhang, YI Yang, L Yang, YQ Gao The Journal of Physical Chemistry B 119 (45), 14505-14514, 2015 | 30 | 2015 |
| Refining collective coordinates and improving free energy representation in variational enhanced sampling YI Yang, M Parrinello Journal of chemical theory and computation 14 (6), 2889-2894, 2018 | 28 | 2018 |
| Dual reorientation relaxation routes of water molecules in oxyanion’s hydration shell: A molecular geometry perspective WJ Xie, YI Yang, YQ Gao The Journal of Chemical Physics 143 (22), 2015 | 27 | 2015 |
| DNA structural correlation in short and long ranges C Gu, J Zhang, YI Yang, X Chen, H Ge, Y Sun, X Su, L Yang, S Xie, ... The Journal of Physical Chemistry B 119 (44), 13980-13990, 2015 | 24 | 2015 |
| Computer Simulation Studies of Aβ37–42 Aggregation Thermodynamics and Kinetics in Water and Salt Solution YI Yang, YQ Gao The Journal of Physical Chemistry B 119 (3), 662-670, 2015 | 24 | 2015 |
| SPONGE: a GPU‐accelerated molecular dynamics package with enhanced sampling and AI‐driven algorithms YP Huang, Y Xia, L Yang, J Wei, YI Yang, YQ Gao Chinese Journal of Chemistry 40 (1), 160-168, 2022 | 23 | 2022 |
| Deep representation learning for complex free-energy landscapes J Zhang, YK Lei, X Che, Z Zhang, YI Yang, YQ Gao The journal of physical chemistry letters 10 (18), 5571-5576, 2019 | 23 | 2019 |
| Conformational preadjustment in aqueous claisen rearrangement revealed by SITS-QM/MM MD simulations J Zhang, YI Yang, L Yang, YQ Gao The Journal of Physical Chemistry B 119 (17), 5518-5530, 2015 | 22 | 2015 |
| Rich dynamics underlying solution reactions revealed by sampling and data mining of reactive trajectories J Zhang, Z Zhang, YI Yang, S Liu, L Yang, YQ Gao ACS central science 3 (5), 407-414, 2017 | 21 | 2017 |
| Deep learning for variational multiscale molecular modeling J Zhang, YK Lei, YI Yang, YQ Gao The Journal of Chemical Physics 153 (17), 2020 | 13 | 2020 |
| Structural Characteristics of Homogeneous Hydrophobic Ionic Liquid–HNO3–H2O Ternary System: Experimental Studies and Molecular Dynamics Simulations J Fu, YI Yang, J Zhang, Q Chen, X Shen, YQ Gao The Journal of Physical Chemistry B 120 (23), 5194-5202, 2016 | 10 | 2016 |
Jun ZhangDepartment of Mathematics and Computer Sciences, Free University of BerlinEmail verificata su fu-berlin.de