3 papers
cs.AI2026
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…
quant-ph2025
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…
cs.LG2025
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…