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Multimodal Molecular Representation Learning with Graph Neural Networks, Deep & Cross Networks, and SMILES Embeddings

arXiv cs.LG · yesterday Cached

This paper introduces a tri-branch modular fusion neural network that integrates 3D geometry, SMILES embeddings, and physicochemical descriptors for molecular property prediction, achieving a 20.6% error reduction on QM9 with fewer than one million parameters.

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