Tokyo University of Science · Faculty of Advanced Interdisciplinary Informatics

Research keywordsinverse QSAR・integer programming・chemical isomer generation・molecular design・QSPR modeling・chemical graph theory・skeleton trees・polymer inference

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• A new approach to the design of acyclic chemical compounds using skeleton trees and integer linear programming
• An Inverse QSAR Method Based on Linear Regression and Integer Programming
• A Novel Method for Inferring Chemical Compounds With Prescribed Topological Substructures Based on Integer Programming
• A novel method for inference of acyclic chemical compounds with bounded branch-height based on artificial neural networks and integer programming

• 機械学習の整数計画法に基づく逆解析法による化合物推定システムの開発
• 機械学習と整数計画法に基づく化合物設計モデルの高精度化と適用範囲の拡張

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