Yunyue Su

Hanyu Gao, Bin Cao, Yunyue Su et al.

Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled. While recent advances in representation-based crystal retrieval and generation suggest the possibility of inferring structures directly from PXRD, existing approaches largely assume single-phase inputs and break down in multiphase settings. Here, we present XDecomposer, a prior-free framework for joint decomposition and identification of multiphase XRD patterns without requiring candidate phase lists, structural templates, or prior knowledge of phase number. We formulate multiphase diffraction analysis as a set prediction problem, where the model infers an unordered set of phase-resolved components, their mixture proportions, and corresponding structural representations within a unified architecture. A phase-query-driven decomposition mechanism, together with diffraction-consistent physical reconstruction, enables accurate source separation while preserving crystallographic fidelity. Extensive experiments on both simulated and experimental datasets show that XDecomposer substantially improves reconstruction accuracy and phase identification across diverse chemical systems, while maintaining strong generalization to unseen mixtures. These results provide a practical route toward data-driven, source-resolved multiphase XRD analysis and reduce long-standing dependence on prior-guided iteratively phase matching. The code is openly available at https://github.com/Licht0812/XDecomposer

Bowen Fang, Wen Ye, Yunyue Su et al.

Prevalent retrieval-based tool-use pipelines struggle with a dual semantic challenge: their retrievers often employ encoders that fail to capture complex semantics, while the Large Language Model (LLM) itself lacks intrinsic tool knowledge from its natural language pretraining. Generative methods offer a powerful alternative by unifying selection and execution, tasking the LLM to directly learn and generate tool identifiers. However, the common practice of mapping each tool to a unique new token introduces substantial limitations: it creates a scalability and generalization crisis, as the vocabulary size explodes and each tool is assigned a semantically isolated token. This approach also creates a semantic bottleneck that hinders the learning of collaborative tool relationships, as the model must infer them from sparse co-occurrences of monolithic tool IDs within a vast library. To address these limitations, we propose ToolWeaver, a novel generative tool learning framework that encodes tools into hierarchical sequences. This approach makes vocabulary expansion logarithmic to the number of tools. Crucially, it enables the model to learn collaborative patterns from the dense co-occurrence of shared codes, rather than the sparse co-occurrence of monolithic tool IDs. We generate these structured codes through a novel tokenization process designed to weave together a tool's intrinsic semantics with its extrinsic co-usage patterns. These structured codes are then integrated into the LLM through a generative alignment stage, where the model is fine-tuned to produce the hierarchical code sequences. Evaluation results with nearly 47,000 tools show that ToolWeaver significantly outperforms state-of-the-art methods, establishing a more scalable, generalizable, and semantically-aware foundation for advanced tool-augmented agents.

Wen Ye, Zhaocheng Liu, Yuwei Gui et al.

Text-to-image synthesis has made remarkable progress, yet accurately interpreting complex and lengthy prompts remains challenging, often resulting in semantic inconsistencies and missing details. Existing solutions, such as fine-tuning, are model-specific and require training, while prior automatic prompt optimization (APO) approaches typically lack systematic error analysis and refinement strategies, resulting in limited reliability and effectiveness. Meanwhile, test-time scaling methods operate on fixed prompts and on noise or sample numbers, limiting their interpretability and adaptability. To solve these, we introduce a flexible and efficient test-time prompt optimization strategy that operates directly on the input text. We propose a plug-and-play multi-agent system called GenPilot, integrating error analysis, clustering-based adaptive exploration, fine-grained verification, and a memory module for iterative optimization. Our approach is model-agnostic, interpretable, and well-suited for handling long and complex prompts. Simultaneously, we summarize the common patterns of errors and the refinement strategy, offering more experience and encouraging further exploration. Experiments on DPG-bench and Geneval with improvements of up to 16.9% and 5.7% demonstrate the strong capability of our methods in enhancing the text and image consistency and structural coherence of generated images, revealing the effectiveness of our test-time prompt optimization strategy. The code is available at https://github.com/27yw/GenPilot.

Shu Wu, Zekun Li, Yunyue Su et al.

Factorization machine (FM) is a prevalent approach to modeling pairwise (second-order) feature interactions when dealing with high-dimensional sparse data. However, on the one hand, FM fails to capture higher-order feature interactions suffering from combinatorial expansion. On the other hand, taking into account interactions between every pair of features may introduce noise and degrade prediction accuracy. To solve the problems, we propose a novel approach, Graph Factorization Machine (GraphFM), by naturally representing features in the graph structure. In particular, we design a mechanism to select the beneficial feature interactions and formulate them as edges between features. Then the proposed model, which integrates the interaction function of FM into the feature aggregation strategy of Graph Neural Network (GNN), can model arbitrary-order feature interactions on the graph-structured features by stacking layers. Experimental results on several real-world datasets have demonstrated the rationality and effectiveness of our proposed approach. The code and data are available at https://github.com/CRIPAC-DIG/GraphCTR}{https://github.com/CRIPAC-DIG/GraphCTR

Yunyue Su, Jiahui Chen, Zao Jiang et al.

Structure elucidation is a fundamental technique for understanding the microscopic composition of matter and is widely applied across various disciplines in the natural sciences and engineering. However, existing methods often rely heavily on prior databases or known structural information, making it difficult to resolve unknown structures. In addition, complex structures typically require the joint analysis of multiple spectroscopic modalities. This process heavily depends on expert domain knowledge and is often accompanied by high costs in terms of both time and instrumentation. To address these challenges, we propose SpectraLLM, the first large language model designed to support multi-modal spectroscopic joint reasoning. SpectraLLM is capable of processing either single or multiple spectroscopic inputs and performing end-to-end structure elucidation. By integrating continuous and discrete spectroscopic modalities into a shared semantic space, SpectraLLM learns to uncover substructural patterns that are consistent and complementary across spectra, enabling precise molecular structure elucidation. We pretrain and fine-tune SpectraLLM in the domain of small molecules, and evaluate it on six standardized, publicly available chemical datasets. The model achieves state-of-the-art performance, significantly outperforming existing approaches trained on single modalities. Notably, SpectraLLM demonstrates strong robustness and generalization even for single-spectrum inference, while its multi-modal reasoning capability further improves the accuracy of structural prediction.