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First, to assess the model’s ability to generalize beyond the chemical space of the training set, we searched by accurate mass in the training set itself, with the recognition that this would yield a top- k accuracy of 0% by definition, but with the goal of comparing the Tanimoto coefficients between the true molecule and structures prioritized by the language model to plausible matches from the training set

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10.1016/j.jneuroim.2012.03.003 J