Accepted Papers

Molecular Inverse-Design Platform for Material Industries

Seiji Takeda: IBM Research Tokyo; Toshiyuki Hama: IBM Research Tokyo; Hsiang-Han Hsu: IBM Research Tokyo; Victoria Piunova: IBM Almaden Research Center; Dmitry Zubarev: IBM Almaden Research Center; Daniel Sanders: IBM Almaden Research Center; Jed Pitera: IBM Almaden Research Center; Makoto Kogoh: IBM Garage Tokyo Laboratory ; Takumi Hongo: IBM Garage Tokyo Laboratory ; Yenwei Cheng: IBM Garage Tokyo Laboratory ; Wolf Bocanett: IBM Garage Tokyo Laboratory ; Hideaki Nakashika: IBM Garage Tokyo Laboratory ; Akihiro Fujita: HAYASHIBARA Co. Ltd. ; Yuta Tsuchiya: HAYASHIBARA Co. Ltd. ; Katsuhiko Hino: HAYASHIBARA Co. Ltd. ; Kentaro Yano: HAYASHIBARA Co. Ltd. ; Shuichi Hirose: NAGASE Co. Ltd. ; Hiroki Toda: NAGASE Co. Ltd. ; Yasumitsu Orii: NAGASE Co. Ltd. ; Daiju Nakano: IBM Research Tokyo


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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.

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