44 citations · 58 across the 4 of their papers we have counts for
4 papers
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…
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Yu Shee, Anton Morgunov, Haote Li +1
Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalab…
Kernel-Elastic Autoencoder for Molecular Design
Haote Li, Yu Shee, Brandon Allen +2
We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is f…