Models and Data for Higher-level Strategies for Computer-Aided Retrosynthesis

Models and data for Higher-level Strategies for Computer-Aided Retrosynthesis- <code>datasets.zip</code>: The dataset curation pipeline in this project relies on classified and atom-mapped reaction data generated using the NameRXN software, which we are unable to release. We release the reaction and route datasets that were generated as a result of this pipeline. The resulting datasets are included in this file.<br>- <code>template_relevance_models_and_data.zip</code>: Contains the files necessary to deploy ASKCOS and run synthesis planning with all four single-step models used in this projects (i.e., .mar files for the four model, buyables file with price information). This zip file also contains the reaction splits, templates, and model checkpoints that are not necessary for deployment.<br>- <code>higher-level_consol_model_and_data.zip</code>: Contains the files necessary to deploy ASKCOS and run synthesis planning with just the higher-level single-step model (with template consolidation).<br><b>Update </b><b>(2025-11-18)</b><b>:</b> Added <code>uspto_original_with_patent_id.csv.gz</code>, which contains the same rows as <code>datasets/reactions/uspto_original.csv</code> (<code>datasets.zip</code>) with the patent id column (<code>patent_id</code>).

计算机辅助逆合成高级策略相关模型与数据集——<code>datasets.zip</code>：
本项目的数据集构建流程依托于通过NameRXN软件生成的经分类且完成原子映射的反应数据，但该类数据无法对外公开。我们仅发布经该流程生成的反应与合成路线数据集，本压缩包即包含上述数据集。
- <code>template_relevance_models_and_data.zip</code>：包含部署ASKCOS以及使用本项目所用的全部4个单步模型开展合成规划所需的文件（即4个模型的.mar格式文件、带有价格信息的可购买化学品文件）。该压缩包同时包含无需用于部署的反应拆分文件、模板文件与模型检查点文件。
- <code>higher-level_consol_model_and_data.zip</code>：包含部署ASKCOS以及仅使用带模板整合功能的高级单步模型开展合成规划所需的文件。
<b>更新（2025年11月18日）</b>：新增<code>uspto_original_with_patent_id.csv.gz</code>文件，该文件与<code>datasets.zip</code>中的<code>datasets/reactions/uspto_original.csv</code>包含相同的行数据，额外新增了专利ID列（<code>patent_id</code>）。