Yihan Shao

15 papers C 1Journal 12Unranked 2
YearRankTypeTitle / Venue / Authors
2024 — conf
Do Neural Scaling Laws Exist on Graph Self-Supervised Learning?
LoG
Qian Ma, Haitao Mao, Jingzhe Liu, Zhehua Zhang, Chunlin Feng, Yu Song, Yihan Shao, Yao Ma
2024 J jnl
Do Neural Scaling Laws Exist on Graph Self-Supervised Learning?
CoRR
Qian Ma, Haitao Mao, Jingzhe Liu, Zhehua Zhang, Chunlin Feng, Yu Song, Yihan Shao, Yao Ma
2024 J jnl
Training machine learning potentials for reactive systems: A Colab tutorial on basic models.
J. Comput. Chem.
Xiao-Liang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao
2023 J jnl
Measurement Models For Sailboats Price vs. Features And Regional Areas.
CoRR
Jiaqi Weng, Chunlin Feng, Yihan Shao
2017 J jnl
Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.
J. Chem. Inf. Model.
Meiting Wang, Pengfei Li, Xiangyu Jia, Wei Liu, Yihan Shao, Wenxin Hu, Jun Zheng, Bernard R. Brooks, Ye Mei
2016 J jnl
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p
J. Comput. Aided Mol. Des.
Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks
2016 J jnl
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.
J. Comput. Aided Mol. Des.
Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks
2013 J jnl
Effective fragment potential method in Q-CHEM: A guide for users and developers.
J. Comput. Chem.
Debashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, Joanna Flick, Ilya Kaliman, Yihan Shao, Andrew T. B. Gilbert, Anna I. Krylov, Lyudmila V. Slipchenko
2007 J jnl
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis.
J. Comput. Chem.
Robert A. DiStasio Jr., Ryan P. Steele, Young Min Rhee, Yihan Shao, Martin Head-Gordon
2007 J jnl
Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity.
J. Comput. Chem.
Yousung Jung, Yihan Shao, Martin Head-Gordon
2007 C conf
Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations.
BIBE
Marek Freindorf, Matthew D. Jones, Yihan Shao, Jing Kong, Thomas R. Furlani
2006 — conf
Combined QM/MM Studies of Binding Effect of Cytochrome P450cam to Putidaredoxin.
BIOCOMP
Marek Freindorf, Yihan Shao, Jing Kong, Thomas R. Furlani
2005 J jnl
Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.
J. Comput. Chem.
Marek Freindorf, Yihan Shao, Thomas R. Furlani, Jing Kong
2003 J jnl
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks.
J. Comput. Chem.
Chandra Saravanan, Yihan Shao, Roi Baer, Philip N. Ross, Martin Head-Gordon
2000 J jnl
Q-Chem 2.0: a high-performance ab initio electronic structure program package.
J. Comput. Chem.
Jing Kong, Christopher A. White, Anna I. Krylov, C. David Sherrill, Ross D. Adamson, Thomas R. Furlani, Michael S. Lee, Aaron M. Lee, Steven R. Gwaltney, Terry R. Adams, Christian Ochsenfeld, Andrew T. B. Gilbert, Gary S. Kedziora, Vitaly A. Rassolov, David R. Maurice, Nikhil Nair, Yihan Shao, Nicholas A. Besley, Paul E. Maslen, Jeremy P. Dombroski, Holger Daschel, Weimin Zhang, Prakashan P. Korambath, Jon Baker, Edward F. C. Byrd, Troy A. Van Voorhis, Manabu Oumi, So Hirata, Chao-Ping Hsu, Naoto Ishikawa, Jan Florián, Arieh Warshel, Benny G. Johnson, Peter M. W. Gill, Martin Head-Gordon, John A. Pople