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physics.chem-ph2025
SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog Generation
Shuan Chen, Gunwook Nam, Alan Aspuru-Guzik +1
The disconnect between AI-generated molecules with desirable properties and their synthetic feasibility remains a critical bottleneck in computational discovery of drugs and materi…
physics.chem-ph2025★ 1 cited
Predicting Chemical Reaction Outcomes Based on Electron Movements Using Machine Learning
Shuan Chen, Kye Sung Park, Taewan Kim +2
Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving…