关于Uni-Mol对分子性质微调 #330

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Wwwwsycom opened this issue Apr 2, 2025 · 0 comments

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wontfix

Wwwwsycom commented Apr 2, 2025

Summary

运行unimol的finetune功能预测分子性质时，发现训练过程中日志文件输出的valid_mae，和使用相应的checkpoint.pt文件作为权重预测的MAE不同

Uni-Mol Version

Uni-Mol

Details

请教各位老师一个问题，我在运行unimol的finetune功能预测分子性质时，发现训练过程中日志文件输出的valid_mae，和使用相应的checkpoint.pt文件作为权重预测的MAE不同
比如在第2000 epoch，训练日志如下：
2025-04-02 08:39:15 | INFO | valid | epoch 2000 | valid on 'valid' subset | loss 0.242 | valid_mae 0.078 | valid_mse 0.024 | valid_agg_mae 0.078 | valid_agg_mse 0.024 | valid_agg_rmse 0.1564 | bsz 172 | num_updates 43876 | best_valid_agg_mae 0.071
但基于checkpoint2000.pt权重对valid数据集进行预测，得到的MAE为0.099，请问可能是什么原因？

Wwwwsycom added the wontfix label

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