[Example] Add TADF材料分子的光电性质预测 #974
Open
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
Thanks for your contribution! |
|
|
|
请起一个合适的标题 @YfB1125 ，并补充一下PR的简单描述 |
|
commit代码之前请安装pre-commit，并且使用pre-commit格式化代码，否则code-style-check CI无法通过 |
|
已对文档和配置文件进行修改。请协助修改预训练模型参数的文件名，以保持训练和评估的模型参数文件名一致。我希望下载修改后模型文件的文件名为 |
leeleolay
reviewed
Jun 30, 2025
| test_size: 0.1 | ||
| load_model_path: './angle_model.pdparams' | ||
| seed: 20 | ||
| pretrained_model_path: null |
There was a problem hiding this comment.
请检查三个yaml文件的运行脚本命令和该行字段，包括”EVAL“
修改完的代码辛苦运行测试下
|
leeleolay
approved these changes
Jul 21, 2025
HydrogenSulfate
requested changes
Jul 29, 2025
有这个文件的 |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
TADF材料分子的光电性质预测
PR types
PR changes
Describe
有机发光二极管（OLED）具有高效率、结构灵活和低成本的优势，在先进显示和照明技术中受到广泛关注。在有机发光二极管器件中，电注入载流子以1：3的比例形成单线态和三线态激子。以纯荧光材料为发光材料构建的OLED发光效率IQE理论极限为25%。另一方面，有机金属复合物发光材料通过引入稀有金属（Ir，Pt等）带来强自旋轨道耦合（SOC），可以将单线态激子通过系间窜越过程转化成三线态激子，从而利用三线态激子发出磷光，其IQE可达100%，但是稀有金属价格昂贵，为推广使用带来了阻碍。热活化延迟荧光材料（TADF）为解决这些问题提供了新思路，并引起了广泛关注。在TADF中，三线态通过逆系间窜越过程（RISC）转化成单重态并发出荧光，从而实现100%的IQE，而RISC过程很大程度上取决于最低单线态（S1）和最低三线态（T1） 之间的能隙（ΔEST）。根据量子力学理论，ΔEST相当于HOMO和LUMO之间的交换积分的两倍。因此TADF分子的常见设计策略是将电子供体（D）和电子受体（A）以明显扭曲的二面角结合以实现HOMO和LUMO在空间上明显的分离。然而，与ΔEST相反，振子强度（f）需要较大的HOMO和LUMO之间的重叠积分，这二者之间的矛盾需要进一步平衡。