X-MACE enables data-efficient screening of GFP chromophore variants, showing that steric crowding on the phenolate ring accelerates non-radiative decay while conjugation extension suppresses it and prolongs fluorescence.
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2 Pith papers cite this work. Polarity classification is still indexing.
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A closed-loop framework jointly optimizes molecular composition and geometry in multi-component systems, demonstrated by a 30% reduction in activation barrier for a Claisen rearrangement via post-hoc validation.
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Transferable excited-state dynamics enable screening of fluorescent protein chromophores
X-MACE enables data-efficient screening of GFP chromophore variants, showing that steric crowding on the phenolate ring accelerates non-radiative decay while conjugation extension suppresses it and prolongs fluorescence.
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Hierarchical generative modeling for the design of multi-component systems
A closed-loop framework jointly optimizes molecular composition and geometry in multi-component systems, demonstrated by a 30% reduction in activation barrier for a Claisen rearrangement via post-hoc validation.