Publications
A canonical list of my peer-reviewed research and links to relevant resources. My name is highlighted in bold.View on Google Scholar- A. Morgunov, Y. Shee, A. V. Soudackov, V. S. Batista. "The Syntax of Matter: Synthesis Planning as the Foundation of Generative Chemistry". ChemRxiv, 2026.
- A. Morgunov, V. S. Batista. "Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation". arXiv:2512.07079 [cs.LG], 2025.
- Y. Shee, A. M. Smaldone, A. Morgunov, G. W. Kyro, V. S. Batista. "FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms". Journal of Chemical Theory and Computation Vol. 22 (2), 972-980, 2026.
- A. Morgunov, Y. Shee, H. Li, V. S. Batista. "DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis". Journal of Chemical Information and Modeling Vol. 65 (8), 3903-3914, 2025.
*Y.S and A.M contributed equally.
- H. Li, Y. Shee, B. Allen, F. Maschietto, A. Morgunov, V. S. Batista. "Kernel-elastic autoencoder for molecular design". PNAS Nexus Vol. 3 (4), pgae168, 2024.
- A. Morgunov, G. W. Kyro, R. I. Brent, V. S. Batista. "ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation". Journal of Chemical Information and Modeling Vol. 64 (3), 653-665, 2024.
*G.W.K, A.M. and R.I.B contributed equally.
- A. Morgunov, H. K. Tran, O. R. Meitei, Y.-C. Chien, T. Van Voorhis. "MP2-Based Composite Extrapolation Schemes Can Predict Core-Ionization Energies for First-Row Elements with Coupled-Cluster Level Accuracy". J. Phys. Chem. A Vol. 128 (33), 6989-6998, 2024.
- A. Okon, A. Morgunov, J. Yang, Y. D. Petri, H. R. Kilgore, Y. Li, E. R. Strieter, R. T. Raines. "Hydrophilic α-Aryl-α-Diazoamides for Protein Esterification". Synlett, 2025.