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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…
cs.LG2024
GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices
Thao Nguyen, Tiara Torres-Flores, Changhyun Hwang +3
This paper presents a novel approach for predicting Power Conversion Efficiency (PCE) of Organic Photovoltaic (OPV) devices, called GLaD: synergizing molecular Graphs and Language…