Yijia Zheng

Yijia Zheng, Tong He, Yixuan Qiu et al.

Although the variational autoencoder (VAE) and its conditional extension (CVAE) are capable of state-of-the-art results across multiple domains, their precise behavior is still not fully understood, particularly in the context of data (like images) that lie on or near a low-dimensional manifold. For example, while prior work has suggested that the globally optimal VAE solution can learn the correct manifold dimension, a necessary (but not sufficient) condition for producing samples from the true data distribution, this has never been rigorously proven. Moreover, it remains unclear how such considerations would change when various types of conditioning variables are introduced, or when the data support is extended to a union of manifolds (e.g., as is likely the case for MNIST digits and related). In this work, we address these points by first proving that VAE global minima are indeed capable of recovering the correct manifold dimension. We then extend this result to more general CVAEs, demonstrating practical scenarios whereby the conditioning variables allow the model to adaptively learn manifolds of varying dimension across samples. Our analyses, which have practical implications for various CVAE design choices, are also supported by numerical results on both synthetic and real-world datasets.

Yijia Zheng, Marcel Worring

Hypergraphs are widely being employed to represent complex higher-order relations in real-world applications. Most existing research on hypergraph learning focuses on node-level or edge-level tasks. A practically relevant and more challenging task, edge-dependent node classification (ENC), is still under-explored. In ENC, a node can have different labels across different hyperedges, which requires the modeling of node features unique to each hyperedge. The state-of-the-art ENC solution, WHATsNet, only outputs single node and edge representations, leading to the limitations of \textbf{entangled edge-specific features} and \textbf{non-adaptive representation sizes} when applied to ENC. Additionally, WHATsNet suffers from the common \textbf{oversmoothing issue} in most HGNNs. To address these limitations, we propose \textbf{CoNHD}, a novel HGNN architecture specifically designed to model edge-specific features for ENC. Instead of learning separate representations for nodes and edges, CoNHD reformulates within-edge and within-node interactions as a hypergraph diffusion process over node-edge co-representations. We develop a neural implementation of the proposed diffusion process, leveraging equivariant networks as diffusion operators to effectively learn the diffusion dynamics from data. Extensive experiments demonstrate that CoNHD achieves the best performance across all benchmark ENC datasets and several downstream tasks without sacrificing efficiency. Our implementation is available at https://github.com/zhengyijia/CoNHD.

Mengran Li, Pengyu Zhang, Wenbin Xing et al.

Graphs are a widely used paradigm for representing non-Euclidean data, with applications ranging from social network analysis to biomolecular prediction. While graph learning has achieved remarkable progress, real-world graph data presents a number of challenges that significantly hinder the learning process. In this survey, we focus on four fundamental data-centric challenges: (1) Incompleteness, real-world graphs have missing nodes, edges, or attributes; (2) Imbalance, the distribution of the labels of nodes or edges and their structures for real-world graphs are highly skewed; (3) Cross-domain Heterogeneity, graphs from different domains exhibit incompatible feature spaces or structural patterns; and (4) Dynamic Instability, graphs evolve over time in unpredictable ways. Recently, Large Language Models (LLMs) offer the potential to tackle these challenges by leveraging rich semantic reasoning and external knowledge. This survey focuses on how LLMs can address four fundamental data-centric challenges in graph-structured data, thereby improving the effectiveness of graph learning. For each challenge, we review both traditional solutions and modern LLM-driven approaches, highlighting how LLMs contribute unique advantages. Finally, we discuss open research questions and promising future directions in this emerging interdisciplinary field. To support further exploration, we have curated a repository of recent advances on graph learning challenges: https://github.com/limengran98/Awesome-Literature-Graph-Learning-Challenges.

Yijia Zheng, Marcel Worring

Single-step retrieval-augmented generation (RAG) provides an efficient way to incorporate external information for simple question answering tasks but struggles with complex questions. Agentic RAG extends this paradigm by replacing single-step retrieval with a multi-step process, in which the large language model (LLM) acts as a search agent that generates intermediate thoughts and subqueries to iteratively interact with the retrieval system. This iterative process incurs substantial latency due to the autoregressive generation of lengthy thoughts and subqueries. To address this limitation, we propose LatentRAG, a novel framework that shifts both reasoning and retrieval from discrete language space to continuous latent space. Unlike existing explicit methods that generate natural language thoughts or subqueries token-by-token, LatentRAG produces latent tokens for thoughts and subqueries directly from the hidden states in a single forward pass. We align LLMs with dense retrieval models in the latent space, enabling retrieval over latent subquery tokens and supporting end-to-end joint optimization. To improve transparency and encourage semantically meaningful latent representations, we incorporate a parallel latent decoding mechanism that translates latent tokens back into natural language. Extensive experiments on seven benchmark datasets show that LatentRAG achieves performance comparable to explicit agentic RAG methods while reducing inference latency by approximately 90%, substantially narrowing the latency gap with traditional single-step RAG.

Chaojie Ji, Yijia Zheng, Ruxin Wang et al.

Molecular optimization, which transforms a given input molecule X into another Y with desirable properties, is essential in molecular drug discovery. The traditional translating approaches, generating the molecular graphs from scratch by adding some substructures piece by piece, prone to error because of the large set of candidate substructures in a large number of steps to the final target. In this study, we present a novel molecular optimization paradigm, Graph Polish, which changes molecular optimization from the traditional "two-language translating" task into a "single-language polishing" task. The key to this optimization paradigm is to find an optimization center subject to the conditions that the preserved areas around it ought to be maximized and thereafter the removed and added regions should be minimized. We then propose an effective and efficient learning framework T&S polish to capture the long-term dependencies in the optimization steps. The T component automatically identifies and annotates the optimization centers and the preservation, removal and addition of some parts of the molecule, and the S component learns these behaviors and applies these actions to a new molecule. Furthermore, the proposed paradigm can offer an intuitive interpretation for each molecular optimization result. Experiments with multiple optimization tasks are conducted on four benchmark datasets. The proposed T&S polish approach achieves significant advantage over the five state-of-the-art baseline methods on all the tasks. In addition, extensive studies are conducted to validate the effectiveness, explainability and time saving of the novel optimization paradigm.