Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database

Thanapat Worakul; J. Terence Blaskovits; Rubén Laplaza; Clémence Corminbœuf

doi:10.1039/d5sc03184b

January 1, 2025Chemical ScienceOpen Access

Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database

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Key Points

Generative design methods improve identification of singlet fission candidates, enhancing material discovery.
High-throughput virtual screening identified viable molecular candidates using a dataset of 116,687 synthesizable molecules.
Fragment-based approaches leverage database structures for efficient searches in molecular candidate identification.
These methods highlight the potential for optimizing singlet fission materials for better energy applications.

Implication

Fragment-oriented database enables high-throughput virtual screening for singlet fission candidates, suggesting effective material design strategies.

Abstract

Recently, we leveraged the FORMED repository made up of 116,687 synthesizeable molecules to deploy fragment-based high-throughput virtual screening (HTVS) and genetic algorithm (GA) searches of singlet fission (SF) molecular candidates....

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Cite This Study

Worakul et al. (2025) studied this question.

synapsesocial.com/papers/68af5f07ad7bf08b1eae152e https://doi.org/10.1039/d5sc03184b

View Full Paper

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Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database

Key Points

Implication

Abstract

Discussion

Cite This Study

Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database

Key Points

Implication

Abstract

Discussion

Cite This Study

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