A two-flow simulated-annealing loop makes ensemble statistics—means, variances, and skewness of 3D properties—the objective of molecular graph design.
Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics
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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.