arXiv Machine Learning
MolLedger: An Additive Graph Neural Network with Chemically Grounded ADME Attributions
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Multi-Granular Rationale-Guided Molecular LLM for Property Prediction
Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery. Molecular LLMs represent a molecule through several modalities, notably a 1D SMILES sequence or a 2D molecular graph.