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Catalytic activity prediction

The EC number, a numerical classification system for enzymes hinging on the chemical reactions they catalyze, is substituted with the corresponding reaction. This substitution aims to leverage the tacit knowledge ingrained in pre-trained language models, thereby encouraging the model to predict the reaction itself rather than the mere EC number.

Papers

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Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language ModelsCode2
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