构建开放基准合成反应建模数据集,统一评估化学合成规划方法。
SynRXN: An Open Benchmark and Curated Dataset for Computational Reaction Modeling
- 拆解合成规划为五类任务,统一数据格式与标注规范。
- 提供可复现的数据集版本与防泄露划分方案,支持公平对比。
- 适合化学信息学研究者、药物研发人员使用,提升模型评估可靠性。
我们提出SynRXN,一个面向计算机辅助合成规划(CASP)的统一基准框架与开源数据资源。SynRXN将端到端合成规划分解为五类任务:反应配平、原子-原子映射、反应分类、反应性质预测和合成路径设计。从异构公开来源整合并清洗反应语料,形成标准化表示,并按任务类别打包为带版本号的数据集,包含明确来源元数据、许可标签及可机器读取的校验和与行数记录。每项任务均提供透明的划分函数,生成防泄漏的训练、验证与测试集,配套标准评估流程与适配分类、回归、结构化预测的指标套件。敏感任务如反应配平与原子映射仅作为评估集发布,不供训练。通过脚本化构建配方实现跨机器、跨时间的比特级可复现性,所有资源以宽松开源许可证发布。通过消除数据异质性并封装透明可复用的评估框架,SynRXN支持对CASP方法的公平纵向比较,支撑全反应信息管道上的严谨消融与压力测试,降低从业者获取真实合成负载下稳健性能估计的门槛。
原文摘要 · Abstract (English)
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom mapping, reaction classification, reaction property prediction, and synthesis route design. Curated, provenance-tracked reaction corpora are assembled from heterogeneous public sources into a harmonized representation and packaged as versioned datasets for each task family, with explicit source metadata, licence tags, and machine-readable manifests that record checksums, and row counts. For every task, SynRXN provides transparent splitting functions that generate leakage-aware train, validation, and test partitions, together with standardized evaluation workflows and metric suites tailored to classification, regression, and structured prediction settings. For sensitive benchmarking, we combine public training and validation data with held-out gold-standard test sets, and contamination-prone tasks such as reaction rebalancing and atom-to-atom mapping are distributed only as evaluation sets and are explicitly not intended for model training. Scripted build recipes enable bitwise-reproducible regeneration of all corpora across machines and over time, and the entire resource is released under permissive open licences to support reuse and extension. By removing dataset heterogeneity and packaging transparent, reusable evaluation scaffolding, SynRXN enables fair longitudinal comparison of CASP methods, supports rigorous ablations and stress tests along the full reaction-informatics pipeline, and lowers the barrier for practitioners who seek robust and comparable performance estimates for real-world synthesis planning workloads.
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