no code implementations • 27 Apr 2023 • Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu
A novel framework for designing the molecular structure of chemical compounds with a desired chemical property has recently been proposed.
1 code implementation • 13 Sep 2022 • Jianshen Zhu, Naveed Ahmed Azam, Shengjuan Cao, Ryota Ido, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu
A set of graph theoretical descriptors in the feature function plays a key role to derive a compact formulation of such an MILP.
no code implementations • 24 Aug 2021 • Ryota Ido, Shengjuan Cao, Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu
For this, we introduce a new way of representing a polymer as a form of monomer and define new descriptors that feature the structure of polymers.
no code implementations • 23 Aug 2021 • Naveed Ahmed Azam, Jianshen Zhu, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu
In the framework, a chemical graph with a target chemical value is inferred as a feasible solution of a mixed integer linear program that represents a prediction function and other requirements on the structure of graphs.
1 code implementation • 6 Jul 2021 • Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu
In the framework, we first define a feature vector $f(C)$ of a chemical graph $C$ and construct an ANN that maps $x=f(C)$ to a predicted value $\eta(x)$ of a chemical property $\pi$ to $C$.
1 code implementation • 21 Sep 2020 • Naveed Ahmed Azam, Jianshen Zhu, Yanming Sun, Yu Shi, Aleksandar Shurbevski, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu
In the second phase, given a target value $y^*$ of property $\pi$, a feature vector $x^*$ is inferred by solving an MILP formulated from the trained ANN so that $\psi(x^*)$ is close to $y^*$ and then a set of chemical structures $G^*$ such that $f(G^*)= x^*$ is enumerated by a graph search algorithm.
Data Structures and Algorithms Computational Engineering, Finance, and Science 05C92, 92E10, 05C30, 68T07, 90C11, 92-04