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futianfan authored Jan 21, 2023
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# mol_opt: A Benchmark for Practical Molecular Optimization

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This repository hosts an open-source benchmark for Practical Molecular Optimization (**PMO**), to facilitate the transparent and reproducible evaluation of algorithmic advances in molecular optimization. This repository supports 25 molecular design algorithms on 23 tasks with a particular focus on sample efficiency (oracle calls). The preprint version of the paper is available at https://arxiv.org/pdf/2206.12411.pdf


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