Brajesh K. Rai

According to our database, Brajesh K. Rai authored at least 8 papers between 2009 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

Can We Quickly Learn to "Translate" Bioactive Molecules with Transformer Models?

Emma P. Tysinger, Brajesh K. Rai, Anton V. Sinitskiy

J. Chem. Inf. Model., March, 2023

2022

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.

Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

J. Chem. Inf. Model., 2022

Uncertainty-aware pseudo-labeling for quantum calculations.

Kexin Huang, Vishnu Sresht, Brajesh K. Rai, Mykola Bordyuh

Proceedings of the Uncertainty in Artificial Intelligence, 2022

2019

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.

Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Raymond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

J. Chem. Inf. Model., 2019

2013

Fast and accurate generation of <i>ab initio</i> quality atomic charges using nonparametric statistical regression.

Brajesh K. Rai, Gregory A. Bakken

J. Comput. Chem., 2013

2012

Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic Template.

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

J. Chem. Inf. Model., 2012

2011

Understanding the Impact of the P-loop Conformation on Kinase Selectivity.

Cristiano R. W. Guimarães, Brajesh K. Rai, Michael J. Munchhof, Shenping Liu, Jian Wang, Samit K. Bhattacharya, Leonard Buckbinder

J. Chem. Inf. Model., 2011

2009

Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy.

Jason B. Cross, David C. Thompson, Brajesh K. Rai, J. Christian Baber, Kristi Yi Fan, Yongbo Hu, Christine Humblet

J. Chem. Inf. Model., 2009