标题： 超越优化：探索自主实验中的新颖性发现 显示英文标题

标题： Beyond Optimization: Exploring Novelty Discovery in Autonomous Experiments

摘要： 自主实验（AEs）通过将人工智能与自动化实验平台相结合，正在改变科学研究的进行方式。 当前的AEs主要集中在预定义目标的优化；虽然加速了这一目标，但这种方法限制了意外或未知物理现象的发现。 在这里，我们引入了一个新框架， INS2ANE（集成新颖性评分-战略自主非光滑探索），以增强自主实验中新颖现象的发现。 我们的方法集成了两个关键组件：（1）一个新颖性评分系统，用于评估实验结果的独特性，以及（2）一种战略采样机制，即使在传统标准下看起来不太有希望的区域，也会促进对未充分采样的区域的探索。 我们在一个具有已知真实值的预先获取数据集上验证了这种方法，该数据集包括图像光谱对。 我们进一步在自主扫描探针显微镜实验中实现了这一过程。 与传统优化程序相比，INS2ANE显著增加了探索现象的多样性，提高了发现之前未观察到现象的可能性。 这些结果展示了AE在增强科学发现深度方面的潜力；结合AE提供的效率，这种方法有望通过同时探索复杂的实验空间来揭示新现象，从而加速科学研究。 显示英文摘要

摘要： Autonomous experiments (AEs) are transforming how scientific research is conducted by integrating artificial intelligence with automated experimental platforms. Current AEs primarily focus on the optimization of a predefined target; while accelerating this goal, such an approach limits the discovery of unexpected or unknown physical phenomena. Here, we introduce a novel framework, INS2ANE (Integrated Novelty Score-Strategic Autonomous Non-Smooth Exploration), to enhance the discovery of novel phenomena in autonomous experimentation. Our method integrates two key components: (1) a novelty scoring system that evaluates the uniqueness of experimental results, and (2) a strategic sampling mechanism that promotes exploration of under-sampled regions even if they appear less promising by conventional criteria. We validate this approach on a pre-acquired dataset with a known ground truth comprising of image-spectral pairs. We further implement the process on autonomous scanning probe microscopy experiments. INS2ANE significantly increases the diversity of explored phenomena in comparison to conventional optimization routines, enhancing the likelihood of discovering previously unobserved phenomena. These results demonstrate the potential for AE to enhance the depth of scientific discovery; in combination with the efficiency provided by AEs, this approach promises to accelerate scientific research by simultaneously navigating complex experimental spaces to uncover new phenomena.