Zipeng Liu

Lei Shi, Zhimeng Liu, Yi Yang et al.

The extraction of Metal-Organic Frameworks (MOFs) synthesis route from literature has been crucial for the logical MOFs design with desirable functionality. The recent advent of large language models (LLMs) provides disruptively new solution to this long-standing problem. While the latest researches mostly stick to primitive zero-shot LLMs lacking specialized material knowledge, we introduce in this work the few-shot LLM in-context learning paradigm. First, a human-AI interactive data curation approach is proposed to secure high-quality demonstrations. Second, an information retrieval algorithm is applied to pick and quantify few-shot demonstrations for each extraction. Over three datasets randomly sampled from nearly 90,000 well-defined MOFs, we conduct triple evaluations to validate our method. The synthesis extraction, structure inference, and material design performance of the proposed few-shot LLMs all significantly outplay zero-shot LLM and baseline methods. The lab-synthesized material guided by LLM surpasses 91.1% high-quality MOFs of the same class reported in the literature, on the key physical property of specific surface area.

Siyu Wu, Lei Shi, Lei Xia et al.

Model visualization (ModelVis) has emerged as a major research direction, yet existing taxonomies are largely organized by data or tasks, making it difficult to treat models as first-class analysis objects. We present a model-centric two-stage framework that employs abstract listeners to capture spatial and temporal model behaviors, and then connects the translated model behavior data to the classical InfoVis pipeline. To apply the framework at scale, we build a retrieval-augmented human--large language model (LLM) extraction workflow and curate a corpus of 128 VIS/VAST ModelVis papers with 331 coded figures. Our analysis shows a dominant result-centric priority on visualizing model outcomes, quantitative/nominal data type, statistical charts, and performance evaluation. Citation-weighted trends further indicate that less frequent model-mechanism-oriented studies have disproportionately high impact while are less investigated recently. Overall, the framework is a general approach for comparing existing ModelVis systems and guiding possible future designs.

Zipeng Liu, Likang Wu, Ming He et al.

Significant efforts have been dedicated to integrating the powerful Large Language Models (LLMs) with diverse modalities, particularly focusing on the fusion of language, vision and audio data. However, the graph-structured data, which is inherently rich in structural and domain-specific knowledge, has not yet been gracefully adapted to LLMs. Existing methods either describe the graph with raw text, suffering the loss of graph structural information, or feed Graph Neural Network (GNN) embeddings into LLMs at the cost of losing explainable prompt semantics. To bridge this gap, we introduce an end-to-end modality-aligning framework for LLM-graph alignment: Dual-Residual Vector Quantized-Variational AutoEncoder, namely Dr.E. Our approach is purposefully designed to facilitate token-level alignment with LLMs, enabling an effective translation of the intrinsic `language' of graphs into comprehensible natural language. We also manage to enhance LLMs' more robust structural understanding of graphs by incorporating multiple views of the central nodes based on their surrounding nodes at various distances. Our experimental evaluations on standard graph tasks demonstrate competitive performance against other state-of-the-art (SOTA) approaches. Additionally, our framework ensures certain visual interpretability, efficiency, and robustness, marking the promising successful endeavor to achieve token-level alignment between LLMs and GNNs. Our code is available at: https://github.com/Timothy914/Dr.E.

Hang Yin, Zipeng Liu, Xiaoyong Peng et al.

Graph unlearning is tailored for GNNs to handle widespread and various graph structure unlearning requests, which remain largely unexplored. The GIF (graph influence function) achieves validity under partial edge unlearning, but faces challenges in dealing with more disturbing node unlearning. To avoid the overhead of retraining and realize the model utility of unlearning, we proposed a novel node unlearning method to reverse the process of aggregation in GNN by embedding reconstruction and to adopt Range-Null Space Decomposition for the nodes' interaction learning. Experimental results on multiple representative datasets demonstrate the SOTA performance of our proposed approach.

Zipeng Liu, Yang Wang, Jürgen Bernard et al.

Graph neural networks (GNNs) are a class of powerful machine learning tools that model node relations for making predictions of nodes or links. GNN developers rely on quantitative metrics of the predictions to evaluate a GNN, but similar to many other neural networks, it is difficult for them to understand if the GNN truly learns characteristics of a graph as expected. We propose an approach to corresponding an input graph to its node embedding (aka latent space), a common component of GNNs that is later used for prediction. We abstract the data and tasks, and develop an interactive multi-view interface called CorGIE to instantiate the abstraction. As the key function in CorGIE, we propose the K-hop graph layout to show topological neighbors in hops and their clustering structure. To evaluate the functionality and usability of CorGIE, we present how to use CorGIE in two usage scenarios, and conduct a case study with five GNN experts.