FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALS Article Swipe
G. Zhao
,
Zheng Cheng
,
Kele Xu
,
Tianjiao Wan
,
Ming Feng
,
S.C. Lu
,
Hongshuai Wang
,
Zijian Gao
,
Qi Ou
,
Hu Liang
,
Dawei Feng
,
Zifeng Zhao
,
Zhifeng Gao
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2025-kwdbd-v2
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2025-kwdbd-v2
Organic optoelectronic materials (OOMs) are pivotal for advancing technologies such as organic photovoltaics and light-emitting diodes. Traditional methods for discovering new OOMs are inefficient and limited by chemical space exploration. We introduce O2-GEN, a novel framework leveraging a 3D pretraining backbone trained on a diverse dataset of over ten million molecules, enabling comprehensive exploration of chemical space. O2-GEN is effective at generating novel fused-ring systems and conjugated fragment assemblies. It significantly outperforms existing models in speed and chemical structural validity, particularly for larger molecules. The framework supports both global and local generation modes, allowing for the design of new molecules or modifications of existing molecules. Additionally, O2-GEN integrates a property selector fine-tuned with density functional theory data, enabling precise multi-property screening. Overall, our O2-GEN allows the construction of datasets with multi-property-biased distributions tailored to specific application scenarios, facilitating the discovery of novel optoelectronic materials.
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Metadata
- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.26434/chemrxiv-2025-kwdbd-v2
- https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/68a4c2bb23be8e43d6ee37d5/original/fast-and-flexible-3d-molecule-design-framework-for-novel-organic-optoelectronic-materials.pdf
- OA Status
- gold
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4413557618
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Raw OpenAlex JSON
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https://openalex.org/W4413557618Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.26434/chemrxiv-2025-kwdbd-v2Digital Object Identifier
- Title
-
FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALSWork title
- Type
-
preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2025Year of publication
- Publication date
-
2025-08-25Full publication date if available
- Authors
-
G. Zhao, Zheng Cheng, Kele Xu, Tianjiao Wan, Ming Feng, S.C. Lu, Hongshuai Wang, Zijian Gao, Qi Ou, Hu Liang, Dawei Feng, Zifeng Zhao, Zhifeng GaoList of authors in order
- Landing page
-
https://doi.org/10.26434/chemrxiv-2025-kwdbd-v2Publisher landing page
- PDF URL
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https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/68a4c2bb23be8e43d6ee37d5/original/fast-and-flexible-3d-molecule-design-framework-for-novel-organic-optoelectronic-materials.pdfDirect link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/68a4c2bb23be8e43d6ee37d5/original/fast-and-flexible-3d-molecule-design-framework-for-novel-organic-optoelectronic-materials.pdfDirect OA link when available
- Concepts
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Organic molecules, Materials science, Molecule, Optoelectronics, Nanotechnology, Computer science, Chemistry, Organic chemistryTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
- Related works (count)
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10Other works algorithmically related by OpenAlex
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