Kernel-Elastic Autoencoder for Molecular Design. - Haote Li; Yu Shee; Brandon Allen; Federica Maschietto; Victor S. Batista (CoRR, 2023)

DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis. - Yu Shee; Haote Li; Anton Morgunov; Victor S. Batista (CoRR, 2024)

T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific Alignment. - Gregory W. Kyro; Anthony M. Smaldone; Yu Shee; Chuzhi Xu; Victor S. Batista (J. Chem. Inf. Model., 2025)

DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis. - Yu Shee; Anton Morgunov; Haote Li; Victor S. Batista (J. Chem. Inf. Model., 2025)