4 papers
FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
Yu Shee, Anthony M. Smaldone, Anton Morgunov +2
Retrosynthesis, the process of deconstructing a target molecule into simpler precursors, is crucial for computer-aided synthesis planning (CASP). Widely adopted tree-search methods…
A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
Anthony M. Smaldone, Yu Shee, Gregory W. Kyro +4
The success of the self-attention mechanism in classical machine learning models has inspired the development of quantum analogs aimed at reducing computational overhead. Self-atte…
Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries
Anthony M. Smaldone, Yu Shee, Gregory W. Kyro +8
The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores t…
Quantum to Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction
Anthony M. Smaldone, Victor S. Batista
Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding…