Presentation information

General Session

General Session » GS-10 AI application

[4F4-GS-10o] AI応用:マテリアル情報

Fri. Jun 11, 2021 3:40 PM - 5:20 PM Room F (GS room 1)

座長:清原 慎(東京工業大学)

4:40 PM - 5:00 PM

[4F4-GS-10o-04] A Graph Theory – Based Molecular Generative Model for Practical Use in Chemical Industries

〇Seiji Takeda1, Toshiyuki Hama1, Hsiang-Han Hsu1, Akihiro Kishimoto1, Daiju Nakano1, Makoto Kogoh2, Takumi Hongo2, Kumiko Fujieda2 (1. IBM Research - Tokyo, 2. IBM Garage)

Keywords:Materials informatics, Generative model, User experience

Material informatics has been attracting great attentions across broad industrial domains. Especially molecular generative model is important. However, most of existing solutions do not address industrial practicality, because they need a heavily loaded pre-training by large amount of data and the models are uninterpretable. In this paper, we will present our algorithm-based molecular generative model tool, in which pre-training is unrequired thereby models are fully interpretable and fine-controllable in atomistic level.

Authentication for paper PDF access

A password is required to view paper PDFs. If you are a registered participant, please log on the site from Participant Log In.
You could view the PDF with entering the PDF viewing password bellow.