Qiyao Xue
Publications
Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning
Large Language Models (LLMs) have become increasingly capable as tool-using agents, with benchmarks spanning diverse general agentic tasks. Yet rigorous evaluation of scientific tool use remains limited. In chemistry, recent agents can plan syntheses and invoke domain-specific tools, but evaluations often rely on curated demonstrations, expert assessment, or LLM-as-judge scoring rather than exact, judge-free ground truth. We address this gap with chemical procurement cost estimation, a practical task in which an agent must ground chemical identities, retrieve supplier quotes, select valid purchasable packs, normalize quantities, and compute cost from a reaction description. We introduce ChemCost, a benchmark of 1,427 evaluable reactions grounded to a frozen pricing snapshot covering 2,261 chemicals and 230,775 supplier quotes, supporting scalar scoring and stage-level diagnosis of grounding, retrieval, procurement, and arithmetic failures. To evaluate robustness, we further construct controlled noise-injected views that perturb chemical aliases, quantity expressions, missing fields, and input formatting. Experiments with frontier, open-weight, and chemistry-specialized LLM agents show that tool access is necessary but insufficient for solving the task. The strongest agents reach only 50.6% accuracy within 25% relative error on clean inputs and degrade substantially with realistic noise. Stage-level analysis further shows that failures arise from brittle parsing, ineffective evidence integration, invalid pack selection, and non-convergent tool use.
MosaicThinker: On-Device Visual Spatial Reasoning for Embodied AI via Iterative Construction of Space Representation
When embodied AI is expanding from traditional object detection and recognition to more advanced tasks of robot manipulation and actuation planning, visual spatial reasoning from the video inputs is necessary to perceive the spatial relationships of objects and guide device actions. However, existing visual language models (VLMs) have very weak capabilities in spatial reasoning due to the lack of knowledge about 3D spatial information, especially when the reasoning task involve complex spatial relations across multiple video frames. In this paper, we present a new inference-time computing technique for on-device embodied AI, namely \emph{MosaicThinker}, which enhances the on-device small VLM's spatial reasoning capabilities on difficult cross-frame reasoning tasks. Our basic idea is to integrate fragmented spatial information from multiple frames into a unified space representation of global semantic map, and further guide the VLM's spatial reasoning over the semantic map via a visual prompt. Experiment results show that our technique can greatly enhance the accuracy of cross-frame spatial reasoning on resource-constrained embodied AI devices, over reasoning tasks with diverse types and complexities.