Enhancing property and activity prediction and interpretation using multiple molecular graph representations with MMGX

Abstract Graph Neural Networks (GNNs) excel in compound property and activity prediction, but the choice of molecular graph representations significantly influences model learning and interpretation.While atom-level molecular Sleepover Set graphs resemble natural topology, they overlook key substructures or functional groups and their interpretatio

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The effects of warming and nitrogen addition on soil nitrogen cycling in a temperate grassland, northeastern China.

Both climate warming and atmospheric nitrogen (N) deposition are predicted to affect soil N cycling in terrestrial biomes over the next century.However, the interactive effects of warming and N deposition on soil N mineralization in temperate grasslands are poorly understood.A field manipulation experiment was conducted to examine the effects of wa

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