ORDerly benchmarks of chemical reactions

Benchmark datasets generated with ORDerly for chemical reaction prediction tasksORDerly-forward: Forward reaction prediction (predict reaction products given reactants, solvents, and agents)ORDerly-retro: Retrosynthesis prediction (prediction reactants given a desired product)ORDerly-condition: Reaction condition prediction (predict solvents and agents given reactants and products). Note that reactions with rare solvents and agents (frequency &lt;100) have been removed.ORDerly-condition-with-rare: Reaction condition prediction (predict solvents and agents given reactants and products). Reactions with rare solvents and agents have not been removed.Config: Contains the .log and .json files showing the parameters used in cleaning and the impact on dataset size after each cleaning step.Note that all datasets here were created using the reaction string and our chemically informed logic to assign reaction roles.Paper: https://chemrxiv.org/engage/chemrxiv/article-details/64ca5d3e4a3f7d0c0d78ca42Neurips workshop paper: https://openreview.net/forum?id=R8FQMsECISCode: https://github.com/sustainable-processes/orderlyThe supplementary datasets used for this work can be found here: https://doi.org/10.6084/m9.figshare.23502372.v3Feel free to email me, Daniel Wigh, at [e-mail] or my supervisor Alexei A. Lapkin.<br><br>基于ORDerly构建的化学反应预测任务基准数据集如下： ORDerly-forward：正向反应预测任务（给定反应物、溶剂与试剂，预测反应产物） ORDerly-retro：逆合成预测任务（给定目标产物，预测所需反应物） ORDerly-condition：反应条件预测任务（给定反应物与产物，预测所需溶剂与试剂）。注：已移除溶剂和试剂出现频率低于100次的稀有反应样本。 ORDerly-condition-with-rare：反应条件预测任务（给定反应物与产物，预测溶剂与试剂），且未移除包含稀有溶剂和试剂的反应样本。 配置文件：包含.log与.json格式文件，用于展示数据清洗环节所使用的参数，以及每一轮清洗后数据集规模的变化情况。 注：本数据集所有样本均基于反应字符串构建，并通过我们的化学领域先验逻辑完成反应角色分配。 相关论文：https://chemrxiv.org/engage/chemrxiv/article-details/64ca5d3e4a3f7d0c0d78ca42 NeurIPS 研讨会论文：https://openreview.net/forum?id=R8FQMsECIS 代码仓库：https://github.com/sustainable-processes/orderly 本研究使用的补充数据集可通过以下链接获取：https://doi.org/10.6084/m9.figshare.23502372.v3 如有疑问，可联系作者Daniel Wigh（邮箱：[e-mail]）或其导师Alexei A. Lapkin。