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Journal of Chemical Theory and Computation|May 25, 2024
Quantum-to-Classical Neural Network Transfer Learning Applied to Drug Toxicity PredictionAnthony M Smaldone, Victor S BatistaChemical Science|September 11, 2025
Sulfenate anion catalyzed enantio- and diastereoselective aziridinationYouge Pu, Anthony M Smaldone, Javier Adrio, et al.Journal of Chemical Theory and Computation|January 6, 2026
FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation AlgorithmsYu Shee, Anthony M Smaldone, Anton Morgunov, et al.Journal of Chemical Information and Modeling|February 18, 2025
T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific AlignmentGregory W Kyro, Anthony M Smaldone, Yu Shee, et al.Journal of Chemical Theory and Computation|May 7, 2025
A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular GenerationAnthony M Smaldone, Yu Shee, Gregory W Kyro, et al.Chemical Reviews|June 6, 2025
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical IndustriesAnthony M Smaldone, Yu Shee, Gregory W Kyro, et al.Pageof 1