跳到正文
研踪PaperTrail

YOUR RESEARCH, IN SIGHT

让下一篇重要论文,不再错过。

覆盖计算机全学科,以 AI 为快捷入口。关注方向、作者和关键词,把发现变成持续的研究积累。

部分采集异常
正在读取账号与研究记录…

全站更新概况

+2新增论文
+2其中 AI 相关
+0已有论文修订
+100新增 AI 导读

arXiv 最近完成扫描:2026-11-12 23:49 · 全站最近入库:2026-11-12 06:37各信源进度 →

统计口径与数据新鲜度

统计 2026-11-12 00:46 — 2026-11-13 00:46(北京时间) · 点击数字查看对应简报;AI 相关包含在新增论文内。

最近完成检查:2026-11-12 23:49最近发现新增版本:2026-11-12 06:37库内论文最新更新时间:2026-11-11 08:00

每分钟刷新已保存的数据。空检查不代表采集异常;新收录可能包含历史论文。AI 导读按新增版本计数。

21,675 已收录论文18,323 AI 相关6,056 有修订112 HF 社区发现

浏览论文库

时间范围跟随排序:版本更新、本站收录或首次发表。最新收录可能包含历史论文。部分信源异常,查看状态 →

找到 1 篇论文 · 按版本更新时间排序上轮扫描起点 2026-11-12 23:44(北京时间)
版本更新 · v3arXiv:2605.00222

CompleteRXN:迈向补全开放化学反应数据库

CompleteRXN: Toward Completing Open Chemical Reaction Databases

Gabriel Vogel, Minouk Noordsij, Evgeny Pidko, Jana M. Weber

AI 速读 基于摘要

作者构建了面向真实缺失数据条件的大规模反应补全监督基准 CompleteRXN,并比较了约束反应配平器 CRB、SynRBL 与一种带约束解码的编码器-解码器模型。

cs.LG · physics.chem-ph

查看原文摘要

Chemical reaction datasets such as USPTO suffer from substantial incompleteness, frequently missing byproducts, co-reactants, and stoichiometric coefficients. This limits their applicability and reliability in downstream applications. Here, we introduce CompleteRXN, a large-scale supervised benchmark for reaction completion under realistic missing-data conditions. We construct a dataset of aligned incomplete and atom-balanced reactions by mapping USPTO records to curated mechanistic reactions. We evaluate representative baselines, including a novel encoder-decoder reaction completion model with constrained decoding, the Constrained Reaction Balancer (CRB), and a recent algorithmic method, SynRBL. On our CompleteRXN benchmark, the CRB achieves high performance across splits of increasing difficulty, reaching 99.28% equivalence accuracy on the random split and 91.71% on the extreme out-of-distribution split. SynRBL produces many balanced and chemically plausible completions, but with lower accuracy on the benchmark test splits. Across all methods, performance degrades with increasing incompleteness. We observe a substantial drop when evaluating on reactions outside the benchmark (full uncurated USPTO), highlighting the gap between benchmark performance and practical robustness and motivating future work. Data, code and models can be found at: https://github.com/Intelligent-molecular-systems/CompleteRxn-Benchmarking.