A two-flow simulated-annealing loop makes ensemble statistics—means, variances, and skewness of 3D properties—the objective of molecular graph design.
Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
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Boltzmann-Expected Molecular Design with Decoupled Annealing Flows
A two-flow simulated-annealing loop makes ensemble statistics—means, variances, and skewness of 3D properties—the objective of molecular graph design.