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Thompson Sampling for Virtual Screening — Vecura
Thompson Sampling for Virtual Screening
Active-learning algorithm that searches ultra-large combinatorial chemistry libraries by Thompson Sampling to identify top-scoring product molecules without enumerating the full space.
Upload one .smi file per reactant component, in the same order as the reactants in Reaction SMARTS. Each file must have whitespace-separated SMILES NAME rows (no header).
Click or drag & drop .smi files here0/100
iterations
trials
molecules
Results
Configure input settings on the left, then click "Run"
