评估在大型语言模型中的语境学习,用于分子性质回归.
Chan Young Joe1, Kyungwoo Song2,3, Rakwoo Chang1
1Department of Applied Chemistry, University of Seoul, Seoul, Republic of Korea.
Journal of computational chemistry
|January 15, 2026
概括
大型语言模型 (LLM) 是有前途的,但在科学回归任务的真实上下文学习方面存在困难. 机器学习模型在分子性质预测方面提供了更大的稳定性,特别是在具有挑战性的条件下.
科学领域:
- 人工智能的人工智能
- 计算化学计算化学
- 机器学习 机器学习
背景情况:
- 大型语言模型 (LLM) 在自然语言任务中表现出色.
- 它们在科学回归中进行上下文学习 (ICL) 的能力尚不清楚.
- 评估科学领域的LLM绩效需要专门的评估框架.
研究的目的:
- 在科学回归任务中,系统地评估七个大型语言模型 (LLM) 的上下文学习能力.
- 研究LLM在受控条件下对分子性质预测的性能,旨在隔离快捷方式学习并诱导分布外 (OOD) 行为.
- 将LLM性能与传统机器学习 (ML) 基线进行比较.
主要方法:
- 一个由56个转换任务组成的受控框架被用来评估7个关于分子性质预测的LLM.
- 任务的设计是为了隔离快捷方式的学习,并诱导功能性分布外 (OOD) 行为.
- 通过将LLM结果与机器学习 (ML) 基线进行比较来评估绩效.
主要成果:
- 在原始分子重量预测上,LLMs实现了近乎完美的性能,这可能是由于快捷线索.
- 在数据的非线性转换下,LLM的性能显著恶化.
- 机器学习 (ML) 基线表现出更大的稳定性,导致性能交叉,ML超过了LLMs.
- 分析确定了分布式描述符和结构活动景观指数 (SALI) 作为任务有利性的预测指标.
结论:
- 针对科学回归的LLM的上下文学习是有限的,容易受到捷径学习的影响.
- 机器学习模型为分子性质预测提供了更强大,更可靠的性能,特别是在分布之外的场景中.
- 分布描述符和SALI可以指导化学应用中选择合适的AI/ML方法.
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