微调之后的模型，用来预测HOMO能级，在边界出现预测值不变的情况

[jianing1997]

Summary

模型在预测分子HOMO能级时，当能级低于-7.5 eV后，出现预测瓶颈，即无论真实值怎么变化，预测值都是-7.5eV左右。这是什么原因?

Uni-Mol Version

Uni-Mol Tools

Details

模型在预测分子HOMO能级时，当能级低于-7.5 eV后，出现预测瓶颈，即无论真实值怎么变化，预测值都是-7.5eV左右(图1和图2）。这是什么原因?
图三是训练数据集

[Naplessss]

If possible, you can attach your data so that we can a quick check and reproduce, OR email me [email protected]

[ganfisher]

I encountered the same problem.

[Naplessss]

Hi ganfisher, you can share the dataset if possible, we will check and reproduce this. BTW, i think it is due to scalar settings.

[ganfisher]

Hi ganfisher, you can share the dataset if possible, we will check and reproduce this. BTW, i think it is due to scalar settings.

[email protected]

Thank you, and I have sent you an e-mail.