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Brajesh Rai

5PUBLICATIONS

11CO-AUTHORS

Deep learningComputational chemistryBiomolecular modelling and designTheoretical quantum chemistry

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Publications (5)

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|Jul 31, 2025

HLAIIPred: cross-attention mechanism for modeling the interaction of HLA class II molecules with peptides.

Mojtaba Haghighatlari, Nicholas Marze, Robert Seward

|Dec 29, 2023

Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation.

Bai Xue, Qingyi Yang, Qiaochu Zhang

|Mar 13, 2023

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

Emma P Tysinger, Brajesh K Rai, Anton V Sinitskiy

|Feb 04, 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

|Oct 02, 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

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Frequent Collaborators

3 joint publications

Qingyi Yang

2 joint publications

Ray Unwalla

1 joint publications

Anton V Sinitskiy

1 joint publications

Bai Xue

1 joint publications

Gianpaolo Gobbo

1 joint publications

Frank C Pickard

1 joint publications

Junmei Wang

1 joint publications

Mingjun Yang

1 joint publications

Mojtaba Haghighatlari

1 joint publications

Timothy P Hickling

Frequent Collaborators

3 joint publications

Qingyi Yang

2 joint publications

Ray Unwalla

1 joint publications

Anton V Sinitskiy

1 joint publications

Bai Xue

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