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Hi wklix,
for question1, unimol tools aims to easy-use of unimol series models in property prediction, if you want to reproduce the paper results, you can refer to the unimol fold with given hyperparameters we provided.
for question 2, we will fix this ASAP.
1、请问Unimol tools是完全基于Unimol吗?我在用Unimol tools复现您Unimol论文中回归任务,具体我在esol,freesolv,lipo数据集的RMSE结果是0.776,2.052,0.607,您的论文esol,freesolv,lipo分别是0.788 1.480 0.603。对于freesolv数据集无论怎么调参数都很难达到论文中的指标。
2、在利用Unimol tools进行我个人数据集的回归任务,但我发现无法预测出负值。请问怎么办
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