arXiv:2606.02902cs.CYcs.LG2026-06中稿 · as a full paper at…综述

梳理深度强化学习药物研发中的公平性定义与度量方法。

Fairness Definitions and Metrics in Deep Reinforcement Learning for Drug Discovery in Healthcare: A Rapid Evidence Review

论文配图:Fairness Definitions and Metrics in Deep Reinforcement Learning for Drug Discovery in Healthcare: A Rapid Evidence Review
图 1 · 摘自论文原文
  • 分析数据集划分与奖励函数设计对公平性的影响
  • 发现癌症与非癌症指征间分子分布存在显著偏差
  • 为可信药物生成提供可报告的公平性评估指南

深度强化学习(DRL)在全新分子设计中应用日益广泛,但数据、奖励函数和评估方式的选择可能导致不同疾病领域和化学类型间的性能不均。然而,目前尚无对DRL驱动药物发现中公平性定义、度量与验证的系统综述。本文通过快速证据回顾,聚焦三个问题:(i) 数据集组成与划分策略(尤其是骨架拆分与随机拆分)如何影响评估结果与分布偏移;(ii) 奖励函数设计(如QED、对接评分、毒性、合成可行性)如何产生或缓解偏差,尤其关注癌症靶点;(iii) 哪些可测量指标最能反映公平性,包括癌症与非癌症适应症间的平衡、癌症亚型间的分布均衡、关键理化性质分布、骨架/化学类型多样性、组间有效性、毒性和合成可行性。自2017年以来,检索主要生物医学、计算机科学与工程数据库,并使用arXiv进行前瞻扫描。采用PRISMA流程筛选文献,通过内容编码将报告的公平性结果与数据集和奖励选择关联。本综述提炼出一套适用于DRL分子生成的公平性定义与度量体系,提供可操作的分布均等与结果均等报告建议,揭示数据与奖励设计对公平性表现的影响机制,并指出值得进一步探索的开放性问题,以支持可信、癌症相关的DRL分子生成。

原文摘要 · Abstract (English)

Deep reinforcement learning (DRL) is increasingly applied to de novo molecular design, but choices in data, rewards, and evaluation can yield uneven performance across disease areas and chemotypes. Despite this, there is no concise synthesis of how fairness is defined, measured, and tested in DRL-based drug discovery. In this rapid evidence review, we synthesize fairness definitions and metrics for DRL-driven molecule generation in healthcare. We focus on three questions: (i) how dataset composition and split strategies, especially scaffold versus random splits, affect evaluation and distribution shift; (ii) how reward design (e.g., QED, docking, toxicity, synthetic accessibility) can create or mitigate bias, with emphasis on cancer targets; and (iii) which measurable metrics best capture fairness. This includes parity across cancer versus non-cancer indications and across cancer subtypes. It also includes distributional balance in key physicochemical descriptors, scaffold/chemotype diversity, groupwise validity, toxicity, and synthetic accessibility. From 2017 onward, we searched major biomedical, computer science, and engineering literature databases and used arXiv for horizon scanning. Records were screened using PRISMA-style procedures and analyzed via content coding to link reported parity outcomes to dataset and reward choices. Our review provides a concise set of fairness definitions and metrics for DRL molecule generation. It offers practical guidance for reporting distribution parity and outcome parity. It also summarizes how dataset and reward choices relate to observed parity effects and identifies open gaps relevant to trustworthy, cancer-relevant DRL generation.

公平性药物发现强化学习分子生成

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