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

The landscape of computational approaches for artificial photosynthesis. - Ke R. Yang; Gregory W. Kyro; Victor S. Batista (Nat. Comput. Sci., 2023)

HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction. - Gregory W. Kyro; Rafael I. Brent; Victor S. Batista (J. Chem. Inf. Model., 2023)

Quantum convolutional neural networks for multi-channel supervised learning. - Anthony M. Smaldone; Gregory W. Kyro; Victor S. Batista (Quantum Mach. Intell., 2023)

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

ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation. - Gregory W. Kyro; Anton Morgunov; Rafael I. Brent; Victor S. Batista (J. Chem. Inf. Model., 2024)

Effective versus Floquet theory for the Kerr parametric oscillator. - Ignacio García-Mata; Rodrigo G. Cortiñas; Xu Xiao; Jorge Chávez-Carlos; Victor S. Batista; Lea F. Santos; Diego Wisniacki (Quantum, 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)

Computational Chemistry in the Global South: A Latin American Perspective. - Sergio Pantano; Luciana Capece; Laura Gagliardi; Kenneth M. Merz Jr.; Victor S. Batista; Thereza A. Soares (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)

A Model-Centric Review of Deep Learning for Protein Design. - Gregory W. Kyro; Tianyin Qiu; Victor S. Batista (CoRR, 2025)

CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability. - Gregory W. Kyro; Matthew T. Martin; Eric D. Watt; Victor S. Batista (J. Cheminformatics, 2025)