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Quadratic descriptors and reduction methods in a two-layered model for compound inference
Compound inference models are crucial for discovering novel drugs in bioinformatics and
chemo-informatics. These models rely heavily on useful descriptors of chemical compounds …
chemo-informatics. These models rely heavily on useful descriptors of chemical compounds …
Molecular design based on integer programming and quadratic descriptors in a two-layered model
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 …
chemical compounds with a desired chemical property, where design of novel drugs is an …
A Unified Approach to Inferring Chemical Compounds with the Desired Aqueous Solubility
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 …
discovery and material design. We report a novel unified approach to predict and infer …
Cycle-configuration: A novel graph-theoretic descriptor set for molecular inference
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 …
configuration (CC), that can be used in the standard" two-layered (2L) model" of mol-infer, a …
Molecular design based on integer programming and splitting data sets by hyperplanes
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 …
desired chemical property has recently been proposed. The framework infers a desired …
Novel Methods for Chemical Compound Inference Based on Machine Learning and Mixed Integer Linear Programming
J Zhu - 2023 - repository.kulib.kyoto-u.ac.jp
Analysis of the activities and properties of chemical compounds is one of the important
applications of intelligent computing. The problem of computational prediction of chemical …
applications of intelligent computing. The problem of computational prediction of chemical …