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Updated: Jan 13, 2026

Structural Information from Single-molecule FRET Experiments Using the Fast Nano-positioning System
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HTA - 一个开源软件,用于在聚合反应中将头部和尾部位置分配给单体SMILES

Brenda de Souza Ferrari1, Ronaldo Giro2, Mathias B Steiner3

  • 1IBM Research, Avenida República do Chile, 330, Rio de Janeiro, RJ, 20031-170, Brazil.

Journal of cheminformatics
|October 29, 2025
PubMed
概括

一个新的算法准确地分配了单体 SMILES 字符串中的头和尾原子,这对于聚合物发现中的人工智能 (AI) 至关重要. 这提高了AI模型的性能,用于预测聚合物特性.

关键词:
化学信息学 化学信息学发现材料的发现.材料科学 是一种材料科学.聚合物 聚合物 聚合物量子化学是一种量子化学.

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