Brajesh K. Rai

Publication Activity (10 Years)

Years Active: 2009-2023
Publications (10 Years): 4

Top Topics

Model Selection

Protein Complexes

Molecular Structures

Nonparametric Statistical

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

Emma P. Tysinger, Brajesh K. Rai, Anton V. Sinitskiy
Can We Quickly Learn to "Translate" Bioactive Molecules with Transformer Models? J. Chem. Inf. Model. 63 (6) (2023)
Kexin Huang, Vishnu Sresht, Brajesh K. Rai, Mykola Bordyuh
Uncertainty-aware pseudo-labeling for quantum calculations. UAI (2022)
Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. J. Chem. Inf. Model. 62 (4) (2022)
Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Raymond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken
Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations. J. Chem. Inf. Model. 59 (10) (2019)
Brajesh K. Rai, Gregory A. Bakken
quality atomic charges using nonparametric statistical regression. J. Comput. Chem. 34 (19) (2013)
Meihua Tu, Brajesh K. Rai, Alan M. Mathiowetz, Mary Didiuk, Jeffrey A. Pfefferkorn, Angel Guzman-Perez, John Benbow, Cristiano R. W. Guimarães, Scot Mente, Matthew M. Hayward, Spiros Liras
Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic Template. J. Chem. Inf. Model. 52 (5) (2012)
Cristiano R. W. Guimarães, Brajesh K. Rai, Michael J. Munchhof, Shenping Liu, Jian Wang, Samit K. Bhattacharya, Leonard Buckbinder
Understanding the Impact of the P-loop Conformation on Kinase Selectivity. J. Chem. Inf. Model. 51 (6) (2011)
Jason B. Cross, David C. Thompson, Brajesh K. Rai, J. Christian Baber, Kristi Yi Fan, Yongbo Hu, Christine Humblet
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy. J. Chem. Inf. Model. 49 (6) (2009)