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Avaliações PREreview de Benchmark Label Definition, Not Model Capability, Explains a Machine-Learning Advantage over TD-DFT for λmax Prediction

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  1. Avaliação PREreview de Purple Fox

    General assessment

    This manuscript addresses an important and underappreciated problem in computational chemistry and molecular machine learning: apparent differences in predictive performance can arise from benchmark construction and target definition rather than from intrinsic superiority of…

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