Zobrazeno 1 - 10
of 539
pro vyhledávání: '"Nagamochi, Hiroshi"'
Autor:
Zhu, Jianshen, Azam, Naveed Ahmed, Haraguchi, Kazuya, Zhao, Liang, Nagamochi, Hiroshi, Akutsu, Tatsuya
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 graph by solving a mixed integer linear program (MILP) that simulates t
Externí odkaz:
http://arxiv.org/abs/2305.00801
Autor:
Zhu, Jianshen, Azam, Naveed Ahmed, Cao, Shengjuan, Ido, Ryota, Haraguchi, Kazuya, Zhao, Liang, Nagamochi, Hiroshi, Akutsu, Tatsuya
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 important topic in bioinformatics and chemo-informatics. The framework infers
Externí odkaz:
http://arxiv.org/abs/2209.13527
Autor:
Ido, Ryota, Cao, Shengjuan, Zhu, Jianshen, Azam, Naveed Ahmed, Haraguchi, Kazuya, Zhao, Liang, Nagamochi, Hiroshi, Akutsu, Tatsuya
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 mixed integer linear programming. In this paper, we design a new metho
Externí odkaz:
http://arxiv.org/abs/2109.02628
Autor:
Azam, Naveed Ahmed, Zhu, Jianshen, Haraguchi, Kazuya, Zhao, Liang, Nagamochi, Hiroshi, Akutsu, Tatsuya
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 mixed integer linear programming. In the framework, a chemical graph w
Externí odkaz:
http://arxiv.org/abs/2108.10266
Autor:
Zhu, Jianshen, Azam, Naveed Ahmed, Haraguchi, Kazuya, Zhao, Liang, Nagamochi, Hiroshi, Akutsu, Tatsuya
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 programming (MILP). In the framework, we first define a feature vector $f(C
Externí odkaz:
http://arxiv.org/abs/2107.02381
Autor:
Xiao, Mingyu, Nagamochi, Hiroshi
In the bounded-degree cut problem, we are given a multigraph $G=(V,E)$, two disjoint vertex subsets $A,B\subseteq V$, two functions $\mathrm{u}_A, \mathrm{u}_B:V\to \{0,1,\ldots,|E|\}$ on $V$, and an integer $k\geq 0$. The task is to determine whethe
Externí odkaz:
http://arxiv.org/abs/2012.14174
Autor:
Akutsu, Tatsuya, Nagamochi, Hiroshi
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 such a study is inverse quantitative structure activity/property relati
Externí odkaz:
http://arxiv.org/abs/2010.09203
Autor:
Azam, Naveed Ahmed, Zhu, Jianshen, Sun, Yanming, Shi, Yu, Shurbevski, Aleksandar, Zhao, Liang, Nagamochi, Hiroshi, Akutsu, Tatsuya
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 structure activity/property relationship (inverse QSAR/QSPR) analysis, whi
Externí odkaz:
http://arxiv.org/abs/2009.09646