<p>We present <Emphasis FontCategory="NonProportional">SynRXN</Emphasis>, a unified benchmark dataset resource for computer-aided synthesis planning (CASP). <Emphasis FontCategory="NonProportional">SynRXN</Emphasis> decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom mapping, reaction classification, reaction property prediction, and synthesis prediction. 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, <Emphasis FontCategory="NonProportional">SynRXN</Emphasis> provides predefined, leakage-aware partitions, and&#xa0;standardized evaluation metrics 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 <i>reaction rebalancing</i> and <i>atom-to-atom mapping</i> 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 benchmark specifications, <Emphasis FontCategory="NonProportional">SynRXN</Emphasis> 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.</p>

错误:搜索内容不能为空,请输入英文关键词
错误:关键词超出字数限制,请精简
高级检索

SynRXN: An Open Benchmark and Curated Dataset for Computational Reaction Modeling

  • Tieu-Long Phan,
  • Nhu-Ngoc Nguyen Song,
  • Peter F. Stadler

摘要

We present SynRXN, a unified benchmark dataset 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 prediction. 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 predefined, leakage-aware partitions, and standardized evaluation metrics 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 benchmark specifications, 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.