7 citations · 12 across the 9 of their papers we have counts for
11 papers
Mixing Vector Model for Copolymer Inference via Mixed Integer Linear Programming
Jianshen Zhu, Raveena Rai, Taiyo Sohkawa +4
A novel two-phase molecule inference framework, mol-infer, has recently been developed to infer chemical graphs with prescribed abstract structures and desired property values thro…
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…
Towards Environment-Sensitive Molecular Inference via Mixed Integer Linear Programming
Jianshen Zhu, Mao Takekida, Naveed Ahmed Azam +3
Traditional QSAR/QSPR and inverse QSAR/QSPR methods often assume that chemical properties are dictated by single molecules, overlooking the influence of molecular interactions and…
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,…
Molecular Design Based on Integer Programming and Splitting Data Sets by Hyperplanes
Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi +3
A novel framework for designing the molecular structure of chemical compounds with a desired chemical property has recently been proposed. The framework infers a desired chemical g…
Molecular Design Based on Integer Programming and Quadratic Descriptors in a Two-layered Model
Jianshen Zhu, Naveed Ahmed Azam, Shengjuan Cao +5
A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property, where design of novel drugs is an importa…
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…
A novel method for inference of chemical compounds with prescribed topological substructures based on integer programming
Tatsuya Akutsu, Hiroshi Nagamochi
Analysis of chemical graphs is becoming a major research topic in computational molecular biology due to its potential applications to drug design. One of the major approaches in s…
A Novel Method for Inference of Acyclic Chemical Compounds with Bounded Branch-height Based on Artificial Neural Networks and Integer Programming
Naveed Ahmed Azam, Jianshen Zhu, Yanming Sun +5
Analysis of chemical graphs is a major research topic in computational molecular biology due to its potential applications to drug design. One approach is inverse quantitative stru…