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cs.LG2026
EnSol: an environment-aware graph neural network for molecular solubility prediction
Thao Nguyen, Saman Shafaei, Zhengyi Zhang +2
Molecular solubility directly affects key aspects of molecular development such as reaction feasibility, formulation performance, separation efficiency, and solvent selection. Howe…
cs.LG2024
FARM: Enhancing Molecular Representations with Functional Group Awareness
Thao Nguyen, Kuan-Hao Huang, Ge Liu +3
We introduce Functional Group-Aware Representations for Small Molecules (FARM), a novel foundation model designed to bridge the gap between SMILES, natural language, and molecular…