ArticleScience advances2022
De novo creation of a naked eye-detectable fluorescent molecule based on quantum chemical computation and machine learning.
Article in Science advances, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Multiobjective Fluorescent Molecule Design with a Data-Physics Dual-Driven Generative Framework.JACS Au · 2026Article
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Article
- Machine Learning-Driven Design of Fluorescent Materials: Principles, Methodologies, and Future Directions.Nanomaterials (Basel, Switzerland) · 2025Review
- Molecule Graph Networks with Many-Body Equivariant Interactions.Journal of chemical theory and computation · 2025Article
- Enhancing fluorescent probe design through multilayer interaction convolutional networks: advancing biosensing and bioimaging precision.Chemical science · 2025Article
- A modular artificial intelligence framework to facilitate fluorophore design.Nature communications · 2025Article
- Large language models open new way of AI-assisted molecule design for chemists.Journal of cheminformatics · 2025Article
- A data-driven generative strategy to avoid reward hacking in multi-objective molecular design.Nature communications · 2025Article
- Article
- Interpretable Artificial Intelligence Decodes the Chemical Structural Essence of Twisted Intramolecular Charge Transfer and Planar Intramolecular Charge Transfer Fluorophores.Research (Washington, D.C.) · 2025Article
- AI-Powered Mining of Highly Customized and Superior ESIPT-Based Fluorescent Probes.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Machine learning-guided realization of full-color high-quantum-yield carbon quantum dots.Nature communications · 2024Article
- Article
- Photoluminescence in mammal fur: 111 years of research.Journal of mammalogy · 2023Article
- Article
- Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search.Journal of chemical information and modeling · 2022Article
- QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization.Journal of chemical information and modeling · 2022Article
Corrections and comments
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
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 (
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