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Found 8 papers, 3 papers with code
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.
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 molecular inference framework based on mixed integer linear programming (MILP) and machine learning (ML).
Data mining method of single-cell omics data to evaluate a pure tissue environmental effect on gene expression level
The bias in the combination of tissue and celltype in the body made it difficult to evaluate the effect of pure tissue environment by omics data mining.
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.
Molecular Design Based on Integer Programming and Quadratic Descriptors in a Two-layered Model
A set of graph theoretical descriptors in the feature function plays a key role to derive a compact formulation of such an MILP.
A Method for Inferring Polymers Based on Linear Regression and Integer Programming
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.
Molecular Design Based on Artificial Neural Networks, Integer Programming and Grid Neighbor Search
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.
An Inverse QSAR Method Based on Linear Regression and Integer Programming
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 $C$.
