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cs.LG2024
A Unified Approach to Inferring Chemical Compounds with the Desired Aqueous Solubility
Muniba Batool, Naveed Ahmed Azam, Jianshen Zhu +3
Aqueous solubility (AS) is a key physiochemical property that plays a crucial role in drug discovery and material design. We report a novel unified approach to predict and infer ch…
cs.LG2024
Cycle-Configuration: A Novel Graph-theoretic Descriptor Set for Molecular Inference
Bowen Song, Jianshen Zhu, Naveed Ahmed Azam +3
In this paper, we propose a novel family of descriptors of chemical graphs, named cycle-configuration (CC), that can be used in the standard "two-layered (2L) model" of mol-infer,…