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Yangzesheng Sun
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Multivariate metal–organic frameworks for dialing-in the binding and programming the release of drug molecules
Z Dong, Y Sun, J Chu, X Zhang, H Deng
Journal of the American Chemical Society 139 (40), 14209-14216, 2017
2392017
Metal-organic frameworks for precise inclusion of single-stranded DNA and transfection in immune cells
S Peng, B Bie, Y Sun, M Liu, H Cong, W Zhou, Y Xia, H Tang, H Deng, ...
Nature Communications 9 (1), 1293, 2018
2152018
Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning
Y Sun, RF DeJaco, Z Li, D Tang, S Glante, DS Sholl, CM Colina, RQ Snurr, ...
Science Advances 7 (30), eabg3983, 2021
572021
Deep neural network learning of complex binary sorption equilibria from molecular simulation data
Y Sun, RF DeJaco, JI Siepmann
Chemical science 10 (16), 4377-4388, 2019
512019
Assessing the quality of molecular simulations for vapor–liquid equilibria: An analysis of the TraPPE database
BL Eggimann, Y Sun, RF DeJaco, R Singh, M Ahsan, TR Josephson, ...
Journal of Chemical & Engineering Data 65 (3), 1330-1344, 2019
432019
MOFX-DB: An online database of computational adsorption data for nanoporous materials
NS Bobbitt, K Shi, BJ Bucior, H Chen, N Tracy-Amoroso, Z Li, Y Sun, ...
Journal of Chemical & Engineering Data 68 (2), 483-498, 2023
302023
Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation
A Rahbari, TR Josephson, Y Sun, OA Moultos, D Dubbeldam, ...
Fluid Phase Equilibria 523, 112785, 2020
162020
Development of a PointNet for detecting morphologies of self-assembled block oligomers in atomistic simulations
Z Shen, Y Sun, TP Lodge, JI Siepmann
The Journal of Physical Chemistry B 125 (20), 5275-5284, 2021
72021
Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen
JL Chen, JL Prelesnik, B Liang, Y Sun, M Bhatt, C Knight, K Mahesh, ...
The Journal of Chemical Physics 159 (22), 2023
42023
Predicting hydrogen storage in nanoporous materials using meta-learning
Y Sun, RF DeJaco, JI Siepmann
Machine Learning and the Physical Sciences Workshop, NeurIPS 2019, 2019
12019
Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials
Y Sun, JI Siepmann
Journal of Chemical Theory and Computation, 2024
2024
Supporting Data for" Development of a PointNet for Detecting Morphologies of Self-Assembled Block Oligomers in Atomistic Simulations"
Z Shen, Y Sun, TP Lodge, JI Siepmann
2021
Data for Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning
Y Sun, RF DeJaco, Z Li, D Tang, S Glante, DS Sholl, CM Colina, RQ Snurr, ...
2021
Predictive Modeling of Adsorption and Transport in Zeolites: From High-Throughput Screening to First Principles Simulations
J Siepmann, P Bai, Y Sun, E Fetisov, MS Shah, R DeJaco, T Josephson, ...
2020 Virtual AIChE Annual Meeting, 2020
2020
Combining High-Throughput Molecular Simulations and Machine Learning to Optimize Adsorption Processes
J Siepmann, Y Sun, T Josephson, R DeJaco
2020 Virtual AIChE Annual Meeting, 2020
2020
Interpretable Learning of Complex Multicomponent Adsorption Equilibria from Self-attention
Y Sun, TR Josephson, JI Siepmann
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