Yihan Shao

Publication Activity (10 Years)

Years Active: 2000-2024
Publications (10 Years): 5

Top Topics

Belief Propagation

Model Selection

Machine Learning Approaches

Top Venues

J. Comput. Aided Mol. Des.

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao
Training machine learning potentials for reactive systems: A Colab tutorial on basic models. J. Comput. Chem. 45 (10) (2024)
Jiaqi Weng, Chunlin Feng, Yihan Shao
Measurement Models For Sailboats Price vs. Features And Regional Areas. CoRR (2023)
Meiting Wang, Pengfei Li, Xiangyu Jia, Wei Liu, Yihan Shao, Wenxin Hu, Jun Zheng, Bernard R. Brooks, Ye Mei
Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level. J. Chem. Inf. Model. 57 (10) (2017)
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
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. 30 (11) (2016)
Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks
corrections. J. Comput. Aided Mol. Des. 30 (11) (2016)
Debashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, Joanna Flick, Ilya Kaliman, Yihan Shao, Andrew T. B. Gilbert, Anna I. Krylov, Lyudmila V. Slipchenko
Effective fragment potential method in Q-CHEM: A guide for users and developers. J. Comput. Chem. 34 (12) (2013)
Yousung Jung, Yihan Shao, Martin Head-Gordon
Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. J. Comput. Chem. 28 (12) (2007)
Marek Freindorf, Matthew D. Jones, Yihan Shao, Jing Kong, Thomas R. Furlani
Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations. BIBE (2007)
Robert A. Distasio Jr., Ryan P. Steele, Young Min Rhee, Yihan Shao, Martin Head-Gordon
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. 28 (5) (2007)
Marek Freindorf, Yihan Shao, Jing Kong, Thomas R. Furlani
Combined QM/MM Studies of Binding Effect of Cytochrome P450cam to Putidaredoxin. BIOCOMP (2006)
Marek Freindorf, Yihan Shao, Thomas R. Furlani, Jing Kong
Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential. J. Comput. Chem. 26 (12) (2005)
Chandra Saravanan, Yihan Shao, Roi Baer, Philip N. Ross, Martin Head-Gordon
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks. J. Comput. Chem. 24 (5) (2003)
Jing Kong, Christopher A. White, Anna I. Krylov, 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
Q-Chem 2.0: a high-performance ab initio electronic structure program package. J. Comput. Chem. 21 (16) (2000)