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ACS Omega|August 1, 2026
Explicitly Incorporating Prior Knowledge into Bayesian Optimization for Materials DesignHiroshi Aoki, Tomoyuki MiyaoACS Omega|August 8, 2022
Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction PredictionRyosuke Asahara, Tomoyuki MiyaoJournal of Computer-Aided Molecular Design|July 4, 2018
Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searchingTomoyuki Miyao, Jürgen BajorathACS Omega|May 13, 2022
Visualization of Topological Pharmacophore Space with Graph Edit DistanceHiroshi Nakano, Tomoyuki MiyaoMolecular Informatics|April 22, 2017
Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor SpaceTomoyuki Miyao, Kimito FunatsuJournal of Chemical Information and Modeling|May 7, 2019
Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various PropertiesTomoyuki Miyao, Kimito FunatsuMolecular Informatics|July 21, 2025
Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine ModelsYuto Iwasaki, Tomoyuki MiyaoJournal of Chemical Information and Modeling|April 16, 2026
Machine Learning Prediction for Fe(II) Spin-Crossover Complex in the Same Spin State Using Geometrical and Topological DescriptorsNatsumi Okawa, Tomoyuki MiyaoJournal of Chemical Information and Modeling|March 18, 2025
Understanding Conformation Importance in Data-Driven Property Prediction ModelsYu Hamakawa, Tomoyuki MiyaoJournal of Chemical Information and Modeling|May 7, 2019
Development of R-Group Fingerprints Based on the Local Landscape from an Attachment Point of a Molecular StructureShunsuke Tamura, Tomoyuki Miyao, Kimito FunatsuPageof 27