ORDerly benchmarks of chemical reactions
收藏DataCite Commons2024-02-05 更新2024-08-18 收录
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https://figshare.com/articles/dataset/ORDerly_chemical_reactions_condition_benchmarks/23298467/3
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资源简介：
Benchmark datasets generated by ORDerly for chemical reaction predictionORDerly-condition: Reaction condition prediction (predict solvents and agents given reactants and products)ORDerly-forward: Forward reaction prediction (predict reaction products given reactants, solvents, and agents)ORDerly-retro: Retrosynthesis prediction (prediction reactants given a desired product)Not-USPTO: Datasets containing all non-USPTO data from ORD (as of August 2023) you can use as an additional test set for forward/retrosynthesis.Paper: https://chemrxiv.org/engage/chemrxiv/article-details/64ca5d3e4a3f7d0c0d78ca42Code: https://github.com/sustainable-processes/orderlyA full overview of the datasets used in the paper, and the configs used to generate these datasets, can be found here: https://doi.org/10.6084/m9.figshare.23502372.v1Feel free to email me, Daniel Wigh, at dsw46@cam.ac.uk<br><br>
提供机构：
figshare
创建时间：
2023-08-29
