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

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.

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.