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5_benchmarking_with_moses.md

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Benchmarking models with MOSES

Models can be easily benchmarked using MOSES. To do this, we recommend reading the MOSES documentation, available at https://github.com/molecularsets/moses. If you want to compare to previously benchmarked models, you will need to train models using the MOSES datasets, available here.

Once you have a satisfactorily trained model, you can run a Generation job to create 30,000 new structures (see 2_using_a_new_dataset and follow the instructions using the MOSES dataset). The generated structures can then be used as the <generated dataset> in MOSES evaluation jobs.

From our experience, MOSES benchmarking jobs require c.a. 30 GB RAM and are done in about an hour.