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.
Gorgulla, Recent developments in ultralarge and structure-based virtual screening approaches, Annu
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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.