2 citations · 2 across the 5 of their papers we have counts for
3 papers · 1 filter
Combining Graph Neural Networks and Mixed Integer Linear Programming for Molecular Inference under the Two-Layered Model
Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi +2
Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The fra…
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…
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,…