De novo creation of a naked eye-detectable fluorescent molecule based on quantum chemical computation and machine learning

Masato Sumita, Kei Terayama, Naoya Suzuki, Shinsuke Ishihara, Ryo Tamura, Mandeep K. Chahal, Daniel T. Payne, Kazuki Yoshizoe, Koji Tsuda

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Designing fluorescent molecules requires considering multiple interrelated molecular properties, as opposed to properties that straightforwardly correlated with molecular structure, such as light absorption of molecules. In this study, we have used a de novo molecule generator (DNMG) coupled with quantum chemical computation (QC) to develop fluorescent molecules, which are garnering significant attention in various disciplines. Using massive parallel computation (1024 cores, 5 days), the DNMG has produced 3643 candidate molecules. We have selected an unreported molecule and seven reported molecules and synthesized them. Photoluminescence spectrum measurements demonstrated that the DNMG can successfully design fluorescent molecules with 75% accuracy (n = 6/8) and create an unreported molecule that emits fluorescence detectable by the naked eye.

Original languageEnglish
Article numbereabj3906
JournalScience Advances
Volume8
Issue number10
DOIs
Publication statusPublished - Mar 2022

All Science Journal Classification (ASJC) codes

  • General

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