Jiancong Xie

Xichen Sun, Wentao Wei, Jiahua Rao et al.

Molecular structure generation from mass spectrometry is fundamental for understanding cellular metabolism and discovering novel compounds. Although tandem mass spectrometry (MS/MS) enables the high-throughput acquisition of fragment fingerprints, these spectra often reflect higher-order interactions involving the concerted cleavage of multiple atoms and bonds-crucial for resolving complex isomers and non-local fragmentation mechanisms. However, most existing methods adopt atom-centric and pairwise interaction modeling, overlooking higher-order edge interactions and lacking the capacity to systematically capture essential many-body characteristics for structure generation. To overcome these limitations, we present MBGen, a Many-Body enhanced diffusion framework for de novo molecular structure Generation from mass spectra. By integrating a many-body attention mechanism and higher-order edge modeling, MBGen comprehensively leverages the rich structural information encoded in MS/MS spectra, enabling accurate de novo generation and isomer differentiation for novel molecules. Experimental results on the NPLIB1 and MassSpecGym benchmarks demonstrate that MBGen achieves superior performance, with improvements of up to 230% over state-of-the-art methods, highlighting the scientific value and practical utility of many-body modeling for mass spectrometry-based molecular generation. Further analysis and ablation studies show that our approach effectively captures higher-order interactions and exhibits enhanced sensitivity to complex isomeric and non-local fragmentation information.

Jiancong Xie, Wenjin Wang, Zhuomeng Zhang et al.

Recent advances in Multimodal Large Language Models (MLLMs) have demonstrated impressive capabilities. However, evaluating their capacity for human-like understanding in One-Image Guides remains insufficiently explored. One-Image Guides are a visual format combining text, imagery, and symbols to present reorganized and structured information for easier comprehension, which are specifically designed for human viewing and inherently embody the characteristics of human perception and understanding. Here, we present OIG-Bench, a comprehensive benchmark focused on One-Image Guide understanding across diverse domains. To reduce the cost of manual annotation, we developed a semi-automated annotation pipeline in which multiple intelligent agents collaborate to generate preliminary image descriptions, assisting humans in constructing image-text pairs. With OIG-Bench, we have conducted a comprehensive evaluation of 29 state-of-the-art MLLMs, including both proprietary and open-source models. The results show that Qwen2.5-VL-72B performs the best among the evaluated models, with an overall accuracy of 77%. Nevertheless, all models exhibit notable weaknesses in semantic understanding and logical reasoning, indicating that current MLLMs still struggle to accurately interpret complex visual-text relationships. In addition, we also demonstrate that the proposed multi-agent annotation system outperforms all MLLMs in image captioning, highlighting its potential as both a high-quality image description generator and a valuable tool for future dataset construction. Datasets are available at https://github.com/XiejcSYSU/OIG-Bench.

Jiahua Rao, Jiancong Xie, Hanjing Lin et al.

Graph Neural Networks (GNNs) have gained considerable traction for their capability to effectively process topological data, yet their interpretability remains a critical concern. Current interpretation methods are dominated by post-hoc explanations to provide a transparent and intuitive understanding of GNNs. However, they have limited performance in interpreting complicated subgraphs and can't utilize the explanation to advance GNN predictions. On the other hand, transparent GNN models are proposed to capture critical subgraphs. While such methods could improve GNN predictions, they usually don't perform well on explanations. Thus, it is desired for a new strategy to better couple GNN explanation and prediction. In this study, we have developed a novel interpretable causal GNN framework that incorporates retrieval-based causal learning with Graph Information Bottleneck (GIB) theory. The framework could semi-parametrically retrieve crucial subgraphs detected by GIB and compress the explanatory subgraphs via a causal module. The framework was demonstrated to consistently outperform state-of-the-art methods, and to achieve 32.71\% higher precision on real-world explanation scenarios with diverse explanation types. More importantly, the learned explanations were shown able to also improve GNN prediction performance.

Runjie Zheng, Zhen Wang, Anjie Qiao et al.

Accurate protein function prediction requires integrating heterogeneous intrinsic signals (e.g., sequence and structure) with noisy extrinsic contexts (e.g., protein-protein interactions and GO term annotations). However, two key challenges hinder effective fusion: (i) cross-modal distributional mismatch among embeddings produced by pre-trained intrinsic encoders, and (ii) noisy relational graphs of extrinsic data that degrade GNN-based information aggregation. We propose Diffused and Aligned Multi-modal Protein Embedding (DAMPE), a unified framework that addresses these through two core mechanisms. First, we propose Optimal Transport (OT)-based representation alignment that establishes correspondence between intrinsic embedding spaces of different modalities, effectively mitigating cross-modal heterogeneity. Second, we develop a Conditional Graph Generation (CGG)-based information fusion method, where a condition encoder fuses the aligned intrinsic embeddings to provide informative cues for graph reconstruction. Meanwhile, our theoretical analysis implies that the CGG objective drives this condition encoder to absorb graph-aware knowledge into its produced protein representations. Empirically, DAMPE outperforms or matches state-of-the-art methods such as DPFunc on standard GO benchmarks, achieving AUPR gains of 0.002-0.013 pp and Fmax gains 0.004-0.007 pp. Ablation studies further show that OT-based alignment contributes 0.043-0.064 pp AUPR, while CGG-based fusion adds 0.005-0.111 pp Fmax. Overall, DAMPE offers a scalable and theoretically grounded approach for robust multi-modal protein representation learning, substantially enhancing protein function prediction.