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cs.AI2025
RTMol: Rethinking Molecule-text Alignment in a Round-trip View
Letian Chen, Runhan Shi, Gufeng Yu +1
Aligning molecular sequence representations (e.g., SMILES notations) with textual descriptions is critical for applications spanning drug discovery, materials design, and automated…
cs.LG2025
Reaction Prediction via Interaction Modeling of Symmetric Difference Shingle Sets
Runhan Shi, Letian Chen, Gufeng Yu +1
Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permut…