Yuqiang Li

Zheng Fang, Chen Yang, Yusen Tan et al.

Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structure elucidation models operate as black boxes, lacking the atom-level interpretability required for rigorous scientific validation. Here, we present NMRAgent, an evidential reasoning agent powered by large language models (LLMs) that bridges this gap by integrating specialized spectral analysis tools with chemical knowledge graphs. Unlike previous approaches, NMRAgent mimics the deductive reasoning of human experts: it takes experimental NMR spectra and molecular formula as input, plans the elucidation process, proposes candidate structures, verifies peak-atom consistency, and refines misaligned substructure through formula-aware fragment optimization. Enabled by its evidential reasoning, NMRAgent outperforms state-of-the-art methods, improving top-1 accuracy by 46.5% and Tanimoto similarity by 0.502 on a scaffold-split benchmark with novel scaffolds in the test set. Besides, we demonstrate the agent's practical utility by elucidating the structures of two previously unknown natural products isolated from Hydrangea davidii and Vitex trifolia, and by correcting structural misassignments in established literature. By combining high-accuracy prediction with transparent and evidence-based reasoning, NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.

Chunhui Bai, Changhe Li, Yuqiang Li et al.

Efficient tactical knowledge extraction and analysis in real-time strategy (RTS) games micromanagement are constrained by the high-dimensional coupled state-action sequential data and the black-box decision-making process. Current research rarely provides a hierarchical visualization-based attribution analysis from the perspective of data decoupling and abstraction. To facilitate interpretable tactical knowledge extraction and visualization-based analysis in RTS games, a systematic framework named state-action-tactic analysis pipeline (SAT-RTS) is proposed. To decipher the deep-seated drivers of critical decisions in RTS learning systems, this work integrates interpretable visualization with the automated extraction of latent tactical patterns from high-dimensional sequence data. By adapting a cluster-centric BK-tree algorithm and incorporating specialized distance metrics designed to quantify multi-aspect similarities, the proposed framework facilitates robust state-stream abstraction. Furthermore, a rule-based multi-label extraction method is developed to transform unstructured state-action sequences into discrete and interpretable tactical labels, effectively bridging the gap between raw behavioral data and high-level tactical insights. By holistically integrating these computational methods into a hierarchical visualization-based pipeline, the proposed framework effectively addresses the challenges of processing massive real-time data streams while providing fitness landscape visualizations and analytical insights to decipher deep-seated tactical drivers. Comprehensive experiments demonstrate that the proposed SAT-RTS significantly enhances the interpretability and efficiency of tactical analysis in complex RTS environments.