相关论文: GraphAF: a Flow-based Autoregressive Model for Mol…

Graph partitioning is the problem of dividing the nodes of a graph into balanced partitions while minimizing the edge cut across the partitions. Due to its combinatorial nature, many approximate solutions have been developed, including…

Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are…

Quantitative Systems Pharmacology (QSP) modeling is essential for drug development but it requires significant time investment that limits the throughput of domain experts. We present \textbf{GRASP} -- a multi-agent, graph-reasoning…

Computing the Banzhaf value in network flow games is fundamental for quantifying agent influence in multi-agent systems, with applications ranging from cybersecurity to infrastructure planning. However, exact computation is intractable for…

We study the problem of generating graph signals from unknown distributions defined over given graphs, relevant to domains such as recommender systems or sensor networks. Our approach builds on generative diffusion models, which are well…

A graph generative model defines a distribution over graphs. One type of generative model is constructed by autoregressive neural networks, which sequentially add nodes and edges to generate a graph. However, the likelihood of a graph under…

We propose a general multi-class visual recognition model, termed the Classifier Graph, which aims to generalize and integrate ideas from many of today's successful hierarchical recognition approaches. Our graph-based model has the…

Drug response prediction (DRP) is a crucial phase in drug discovery, and the most important metric for its evaluation is the IC50 score. DRP results are heavily dependent on the quality of the generated molecules. Existing molecule…

Structure aware graph generation aims to generate graphs that satisfy given topological properties. It has applications in domains such as drug discovery, social network modeling, and knowledge graph construction. Unlike existing methods…

The simulation of microcirculatory blood flow in realistic vascular architectures poses significant challenges due to the multiscale nature of the problem and the topological complexity of capillary networks. In this work, we propose a…

Graph generative models become increasingly effective for data distribution approximation and data augmentation. While they have aroused public concerns about their malicious misuses or misinformation broadcasts, just as what Deepfake…

Learning graph generative models is a challenging task for deep learning and has wide applicability to a range of domains like chemistry, biology and social science. However current deep neural methods suffer from limited scalability: for a…

Deep learning on graphs has become a popular research topic with many applications. However, past work has concentrated on learning graph embedding tasks, which is in contrast with advances in generative models for images and text. Is it…

Conversational machine comprehension (MC) has proven significantly more challenging compared to traditional MC since it requires better utilization of conversation history. However, most existing approaches do not effectively capture…

We introduce AutoGraph, a scalable autoregressive model for attributed graph generation using decoder-only transformers. By flattening graphs into random sequences of tokens through a reversible process, AutoGraph enables modeling graphs as…

Recent years have witnessed the impressive progress in Neural Dependency Parsing. According to the different factorization approaches to the graph joint probabilities, existing parsers can be roughly divided into autoregressive and…

Retrieval-augmented generation (RAG) is a powerful technique that enhances downstream task execution by retrieving additional information, such as knowledge, skills, and tools from external sources. Graph, by its intrinsic "nodes connected…

Graph Retrieval-Augmented Generation (GraphRAG) enhances factual reasoning in LLMs by structurally modeling knowledge through graph-based representations. However, existing GraphRAG approaches face two core limitations: shallow retrieval…

We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of…

Retrosynthetic planning, which aims to find a reaction pathway to synthesize a target molecule, plays an important role in chemistry and drug discovery. This task is usually modeled as a search problem. Recently, data-driven methods have…