2605.29108
2026-05-29
cs.LG
Bridging Chemists and AI: An Expert-Augmented Framework for Interpretable Route Evaluation
连接化学家与人工智能:一种专家增强的可解释路线评估框架
Yujia Guo, Mikhail Kabeshov, Tat Hong Duong Le, Samuel Genheden, Marco V. Mijangos, Varvara Voinarvoska, Giulia Bergonzini, Ola Engkvist, Samuel Kaski
发表机构
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Department of Computer Science, Aalto University(艾尔沃斯大学计算机科学系)
;
Discovery Sciences R&D, AstraZeneca(阿斯利康发现科学研发部)
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Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg(查尔姆斯理工大学和哥德堡大学计算机科学与工程系)
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Department of Computer Science, University of Manchester(曼彻斯特大学计算机科学系)
AI总结
提出一种专家增强的数据驱动评分框架,结合机器学习与化学家领域知识,实现多步合成路线的数值与可解释评估,显著提升预测准确性。