Nitya Nand Gosvami

Indrajeet Mandal, Jitendra Soni, Mohd Zaki et al.

Large language models (LLMs) are revolutionizing self driving laboratories (SDLs) for materials research, promising unprecedented acceleration of scientific discovery. However, current SDL implementations rely on rigid protocols that fail to capture the adaptability and intuition of expert scientists in dynamic experimental settings. We introduce Artificially Intelligent Lab Assistant (AILA), a framework automating atomic force microscopy through LLM driven agents. Further, we develop AFMBench a comprehensive evaluation suite challenging AI agents across the complete scientific workflow from experimental design to results analysis. We find that state of the art models struggle with basic tasks and coordination scenarios. Notably, Claude 3.5 sonnet performs unexpectedly poorly despite excelling in materials domain question answering (QA) benchmarks, revealing that domain specific QA proficiency does not necessarily translate to effective agentic capabilities. Additionally, we observe that LLMs can deviate from instructions, raising safety alignment concerns for SDL applications. Our ablations reveal that multi agent frameworks outperform single-agent architectures. We also observe significant prompt fragility, where slight modifications in prompt structure cause substantial performance variations in capable models like GPT 4o. Finally, we evaluate AILA's effectiveness in increasingly advanced experiments AFM calibration, feature detection, mechanical property measurement, graphene layer counting, and indenter detection. Our findings underscore the necessity for rigorous benchmarking protocols and prompt engineering strategies before deploying AI laboratory assistants in scientific research environments.

Sajid Mannan, Vaibhav Bihani, Carmelo Gonzales et al.

Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may not reflect real-world performance. Here, we present UniFFBench, a comprehensive framework for evaluating UMLFFs against experimental measurements of ~1,500 carefully curated mineral structures spanning diverse chemical environments, bonding types, structural complexity, and elastic properties. Our systematic evaluation of six state-of-the-art UMLFFs reveals a substantial reality gap: models achieving impressive performance on computational benchmarks often fail when confronted with experimental complexity. Even the best-performing models exhibit higher density prediction error than the threshold required for practical applications. Most strikingly, we observe disconnects between simulation stability and mechanical property accuracy, with prediction errors correlating with training data representation rather than the modeling method. These findings demonstrate that while current computational benchmarks provide valuable controlled comparisons, they may overestimate model reliability when extrapolated to experimentally complex chemical spaces. Altogether, UniFFBench establishes essential experimental validation standards and reveals systematic limitations that must be addressed to achieve truly universal force field capabilities.