3 citations · 8 across the 13 of their papers we have counts for
6 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,…
A Method for Inferring Polymers Based on Linear Regression and Integer Programming
Ryota Ido, Shengjuan Cao, Jianshen Zhu +5
A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property using both artificial neural networks and…
Molecular Design Based on Artificial Neural Networks, Integer Programming and Grid Neighbor Search
Naveed Ahmed Azam, Jianshen Zhu, Kazuya Haraguchi +3
A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property using both artificial neural networks and…
An Inverse QSAR Method Based on Linear Regression and Integer Programming
Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi +3
Recently a novel framework has been proposed for designing the molecular structure of chemical compounds using both artificial neural networks (ANNs) and mixed integer linear progr…