Understanding the Uncertainty of LLM Explanations: A Perspective Based on Reasoning Topology

Understanding the uncertainty in large language model (LLM) explanations is important for evaluating their faithfulness and reasoning consistency, and thus provides insights into the reliability of LLM's output regarding a question. In this work, we propose a novel framework that quantifies uncertainty in LLM explanations through a reasoning topology perspective. By designing a structural elicitation strategy, we guide the LLMs to frame the explanations of an answer into a graph topology. This process decomposes the explanations into the knowledge related sub-questions and topology-based reasoning structures, which allows us to quantify uncertainty not only at the semantic level but also from the reasoning path. It further brings convenience to assess knowledge redundancy and provide interpretable insights into the reasoning process. Our method offers a systematic way to interpret the LLM reasoning, analyze limitations, and provide guidance for enhancing robustness and faithfulness. This work pioneers the use of graph-structured uncertainty measurement in LLM explanations and demonstrates the potential of topology-based quantification.

Bridging the Semantic-Numerical Gap: A Numerical Reasoning Method of Cross-modal Knowledge Graph for Material Property Prediction

Using machine learning (ML) techniques to predict material properties is a crucial research topic. These properties depend on numerical data and semantic factors. Due to the limitations of small-sample datasets, existing methods typically adopt ML algorithms to regress numerical properties or transfer other pre-trained knowledge graphs (KGs) to the material. However, these methods cannot simultaneously handle semantic and numerical information. In this paper, we propose a numerical reasoning method for material KGs (NR-KG), which constructs a cross-modal KG using semantic nodes and numerical proxy nodes. It captures both types of information by projecting KG into a canonical KG and utilizes a graph neural network to predict material properties. In this process, a novel projection prediction loss is proposed to extract semantic features from numerical information. NR-KG facilitates end-to-end processing of cross-modal data, mining relationships and cross-modal information in small-sample datasets, and fully utilizes valuable experimental data to enhance material prediction. We further propose two new High-Entropy Alloys (HEA) property datasets with semantic descriptions. NR-KG outperforms state-of-the-art (SOTA) methods, achieving relative improvements of 25.9% and 16.1% on two material datasets. Besides, NR-KG surpasses SOTA methods on two public physical chemistry molecular datasets, showing improvements of 22.2% and 54.3%, highlighting its potential application and generalizability. We hope the proposed datasets, algorithms, and pre-trained models can facilitate the communities of KG and AI for materials.