Article

qcGEM: a graph-based molecular representation with quantum chemistry awareness

2025-11-04

Abstract excerpt

<h4> A bstract </h4> The advancement of artificial intelligence (AI) has reshaped drug discovery. AI-based models typically rely on molecular representations for prediction. However, the absence of physically grounded information in mainstream molecular representations not only limits the model performance in practical applications, but also hinders the mechanistic understanding and exploitation by human. To ov...

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Literature Corpus work: ef89a7de-9299-59ce-b666-f6389565de86
DOI: 10.1101/2025.11.02.686183

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