2 papers
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.LG2025
FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models
Xuan Liu, Siru Ouyang, Xianrui Zhong +2
Large language models (LLMs) have gained significant attention in chemistry. However, most existing datasets center on molecular-level property prediction and overlook the role of…