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Updated: Feb 20, 2026

Monitoring the Effects of Illumination on the Structure of Conjugated Polymer Gels Using Neutron Scattering
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Monitoring the Effects of Illumination on the Structure of Conjugated Polymer Gels Using Neutron Scattering

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用溶剂感知图形神经网络进行光学属性预测的构造基准

Denis Potapov1,2, Sergei Rogovoi3,4, Kuzma Khrabrov3

  • 1AIRI, Moscow, Russia. potapov@airi.net.

Communications chemistry
|February 18, 2026
PubMed
概括

本研究介绍了nablaColors-3D,这是一个新的数据集和3D图形神经网络 (GNN) 的基准,用于预测分子光学光谱. 我们的新方法显著提高了对OLED和太阳能电池等材料的预测准确度.

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