Black Box Recursive Translations for Molecular Optimization. - Farhan N. Damani; Vishnu Sresht; Stephen Ra (CoRR, 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)

Uncertainty-aware pseudo-labeling for quantum calculations. - Kexin Huang; Vishnu Sresht; Brajesh K. Rai; Mykola Bordyuh (UAI, 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)

3D molecule generation by denoising voxel grids. - Pedro O. Pinheiro; Joshua Rackers; Joseph Kleinhenz; Michael Maser; Omar Mahmood; Andrew M. Watkins; Stephen Ra; Vishnu Sresht; Saeed Saremi (NeurIPS, 2023)

Structure-based drug design by denoising voxel grids. - Pedro O. Pinheiro; Arian Rokkum Jamasb; Omar Mahmood; Vishnu Sresht; Saeed Saremi (ICML, 2024)

Structure-based drug design by denoising voxel grids. - Pedro O. Pinheiro; Arian Jamasb; Omar Mahmood; Vishnu Sresht; Saeed Saremi (CoRR, 2024)

Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction. - Karina Zadorozhny; Kangway V. Chuang; Bharath Sathappan; Ewan R. S. Wallace; Vishnu Sresht; Colin A. Grambow (CoRR, 2025)