[Example] Add TADF材料分子的光电性质预测 #974
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Thanks for your contribution! |
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请起一个合适的标题 @YfB1125 ，并补充一下PR的简单描述 |
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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 |
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已经修改，辛苦您再看看 |
leeleolay
reviewed
Jun 26, 2025
docs/zh/examples/tadf.md
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| ``` sh | ||
| #Est 预测: | ||
| cd TADF_angle |
| cd TADF_angle | ||
| python angle.py | ||
| cd ../ | ||
| ``` |
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评估命令应指明预训练模型权重路径，可参考其他案例格式
| eval_during_train: False # | ||
| batch_size: 8 # | ||
| learning_rate: 0.0001 | ||
| save_model_path: './est_model.pth' |
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pth是torch的模型名，建议修改为paddle格式
docs/zh/examples/tadf.md
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| !!! note | ||
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| 1. 开始训练、评估前，请先确保性质数据文件(.dat)和SMILES(smis.txt)数据文件的存在，并对应修改 yaml 配置文件中的 `data_dir` 为性质数据文件路径，`sim_dir` 为SMILES数据文件路径。 | ||
| 2. 如果需要使用预训练模型进行评估，请先下载预训练模型[Est.pdparams](https://paddle-org.bj.bcebos.com/paddlescience/models/TADF/Est/Est_pretrained.pdparams), [f.pdparams](https://paddle-org.bj.bcebos.com/paddlescience/models/TADF/f/f_pretrained.pdparams), 并对应修改 yaml 配置文件中的 `load_model_path` 为模型参数路径。 |
| eval_during_train: False # | ||
| batch_size: 8 # | ||
| learning_rate: 0.01 | ||
| save_model_path: './angle_model.pdparams' |
examples/tadf/TADF_f/config/f.yaml
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| # evaluation settings | ||
| EVAL: | ||
| test_size: 0.1 | ||
| load_model_path: './f_pretrained.pdparams' |
docs/zh/examples/tadf.md
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| #Est 评估： | ||
| cd TADF_angle | ||
| python Est.py | ||
| cd ../ |
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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 |
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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
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…into dev_model
…into dev_model
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TADF材料分子的光电性质预测
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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。