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Kentaro Yano

dblp:72/9439 · DBLP profile ↗
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1ranked-venue papers
0as first author
0since 2021 · last 2020
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1Databases, data management, data science and information retrieval · 1

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%
Artificial intelligence
1 paper
Generative modeling · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling › molecular generation
molecular graph generation
0.412020
Molecular Inverse-Design Platform for Material Industries · KDD 2020
Computational science and engineering › materials informatics
inverse molecular design
0.412020
Molecular Inverse-Design Platform for Material Industries · KDD 2020
Computational science and engineering › materials science
materials discovery
0.412020
Molecular Inverse-Design Platform for Material Industries · KDD 2020

Methods — techniques the papers use, named apart from their topics

substructure-based feature encoding · 0.9graph generation · 0.9
YearPublicationVenuePosition
2020 Molecular Inverse-Design Platform for Material Industries
abstract
The discovery of new materials has been the essential force which brings a discontinuous improvement to industrial products' performance. However, the extra-vast combinatorial design space of material structures exceeds human experts' capability to explore all, thereby hampering material development. In this paper, we present a material industry-oriented web platform of an AI-driven molecular inverse-design system, which automatically designs brand new molecular structures rapidly and diversely. Different from existing inverse-design solutions, in this system, the combination of substructure-based feature encoding and molecular graph generation algorithms allows a user to gain high-speed, interpretable, and customizable design process. Also, a hierarchical data structure and user-oriented UI provide a flexible and intuitive workflow. The system is deployed on IBM's and our client's cloud servers and has been used by 5 partner companies. To illustrate actual industrial use cases, we exhibit inverse-design of sugar and dye molecules, that were carried out by experimental chemists in those client companies. Compared to a general human chemist's standard performance, the molecular design speed was accelerated more than 10 times, and greatly increased variety was observed in the inverse-designed molecules without loss of chemical realism.
Seiji Takeda, Toshiyuki Hama, Hsiang-Han Hsu, Victoria A. Piunova, Dmitry Zubarev, Dan Sanders 0002, Jed W. Pitera, Makoto Kogoh, Takumi Hongo, Yenwei Cheng, Wolf Bocanett, Hideaki Nakashika, Akihiro Fujita, Yuta Tsuchiya, Katsuhiko Hino, Kentaro Yano, Shuichi Hirose, Hiroki Toda, Yasumitsu Orii, Daiju Nakano
KDD16