arXiv:2512.01080cond-mat.mtrl-scics.LG2025-12被引 3

为材料发现设计可信赖AI框架,提升模型可靠性与透明度。

Building Trustworthy AI for Materials Discovery: From Autonomous Laboratories to Z-scores

  • 提出GIFTERS框架,评估AI模型的泛化、可解释、公平等7项可信性
  • 文献分析显示平均可信度仅5/7,贝叶斯方法缺公平性,非贝叶斯缺可解释性
  • 倡导人机协同与跨领域方法融合,推动可信赖材料AI发展

加速材料发现日益依赖人工智能与机器学习(统称AI/ML),但关键挑战在于确保科学家对模型的有效性和可靠性信任。为此,本文提出适用于材料科学的可信AI框架GIFTERS,用于评估机器学习方法是否具备泛化性、可解释性、公平性、透明性、可解释性、鲁棒性和稳定性。通过批判性文献综述,发现这些可信原则最受材料界重视,但全面实现者极少,量化表现为中位数GIFTERS得分为5/7。研究发现,贝叶斯研究常忽视数据公平性,而非贝叶斯研究则最常缺乏可解释性。最后,本文借鉴医疗、气候科学和自然语言处理等领域的成果,提出改进材料发现中可信AI的方法,强调需结合人机协同与不确定性量化,以弥合可信性与不确定性之间的差距。该工作为构建可信赖的人工智能系统提供了路线图,确保其不仅加速材料发现,也符合材料界的伦理与科学规范。

原文摘要 · Abstract (English)

Accelerated material discovery increasingly relies on artificial intelligence and machine learning, collectively termed "AI/ML". A key challenge in using AI is ensuring that human scientists trust the models are valid and reliable. Accordingly, we define a trustworthy AI framework GIFTERS for materials science and discovery to evaluate whether reported machine learning methods are generalizable, interpretable, fair, transparent, explainable, robust, and stable. Through a critical literature review, we highlight that these are the trustworthiness principles most valued by the materials discovery community. However, we also find that comprehensive approaches to trustworthiness are rarely reported; this is quantified by a median GIFTERS score of 5/7. We observe that Bayesian studies frequently omit fair data practices, while non-Bayesian studies most frequently omit interpretability. Finally, we identify approaches for improving trustworthiness methods in artificial intelligence and machine learning for materials science by considering work accomplished in other scientific disciplines such as healthcare, climate science, and natural language processing with an emphasis on methods that may transfer to materials discovery experiments. By combining these observations, we highlight the necessity of human-in-the-loop, and integrated approaches to bridge the gap between trustworthiness and uncertainty quantification for future directions of materials science research. This ensures that AI/ML methods not only accelerate discovery, but also meet ethical and scientific norms established by the materials discovery community. This work provides a road map for developing trustworthy artificial intelligence systems that will accurately and confidently enable material discovery.

可信AI材料发现机器学习框架

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