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在变压器语言模型中准确,可解释地预测材料特性
Vadim Korolev1, Pavel Protsenko1
1Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.
Patterns (New York, N.Y.)
|October 25, 2023
概括
我们开发了一种使用语言模型准确预测材料特性的新方法. 这种方法使复杂的人工智能模型可解释和可用于材料科学研究.
科学领域:
- 材料 信息学 信息学
- 计算材料科学科学 计算材料科学
- 科学中的人工智能.
背景情况:
- 材料信息学中的机器学习模型达到高精度,但往往充当"黑子",缺乏可解释性.
- 对透明和易于理解的模型的需求对于推进材料发现和设计至关重要.
- 当前的方法努力平衡预测能力与模型推理的明确解释.
研究的目的:
- 开发一种可解释的框架,用于材料信息学中的属性预测.
- 用人可读的文本描述来表示材料,用于机器学习模型.
- 提高材料科学家对先进的人工智能工具的可访问性.
主要方法:
- 利用了在大量科学文献 (200万篇文章) 上预先训练的变压器语言模型.
- 输入材料数据包括化学成分,晶体对称性和位置几何,转化为基于文本的表示.
- 采用本地解释能力技术来解释模型预测,并确保与领域专业知识的一致性.
主要成果:
- 拟议的基于文本的表示和语言模型方法在分类五种材料属性中的四个方面超过了晶体图形网络.
- 在微调后,即使使用非常有限的数据集 (超小的数据限制) 实现了高精度.
- 生成的解释忠实于模型的内部运作,并与专家的推理保持一致.
结论:
- 一个以语言为中心的框架为物质属性预测提供了一个透明和准确的方法.
- 这种方法使材料信息学中先进的人工智能获得民主化,使没有人工智能专业知识的用户受益.
- 基于文本的表示与变压器模型相结合,为传统的黑盒模型提供了强大而可解释的替代方案.
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