5 citations · 12 across the 40 of their papers we have counts for
28 papers · 1 filter
SupraBench: A Benchmark for Supramolecular Chemistry
Tianyi Ma, Yijun Ma, Zehong Wang +6
Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-cons…
ProPlay: Procedural World Models for Self-Evolving LLM Agents
Yijun Ma, Zehong Wang, Yiyang Li +5
Self-evolving agents are expected to improve through interaction without external supervision, but this remains difficult in partially observable environments where agents must exp…
Why Semantic Entropy Fails: Geometry-Aware and Calibrated Uncertainty for Policy Optimization
Zheyuan Zhang, Kaiwen Shi, Han Bao +3
Post-training has become central to improving reasoning and alignment in large language models, where critic-free models enable scalable learning from model-generated outputs but l…
Hypergraph Pattern Machine: Compositional Tokenization for Higher-Order Interactions
Kyrie Zhao, Zehong Wang, Tianyi Ma +5
Hypergraphs model higher-order relations that drive real-world decisions, from drug prescriptions to recommendations. A central structural signal in such data, beyond what pairwise…
On the Safety of Graph Representation Learning
Xiaoguang Guo, Zehong Wang, Ziming Li +5
Graph representation learning (GRL) has evolved from topology-only graph embeddings to task-specific supervised GNNs, and more recently to reusable representations and graph founda…
NoiseRater: Meta-Learned Noise Valuation for Diffusion Model Training
Fang Wu, Haokai Zhao, Da Xing +18
Training a diffusion model involves two sources of randomness for each data sample: the timestep and the Gaussian noise realization. The timestep has been studied extensively throu…
Proteo-R1: Reasoning Foundation Models for De Novo Protein Design
Fang Wu, Weihao Xuan, Heli Qi +26
Deep learning in de novo protein design has achieved atomic-level fidelity. However, existing models remain largely non-deliberative: they directly synthesize molecular geometries…
W2T: LoRA Weights Already Know What They Can Do
Xiaolong Han, Ferrante Neri, Zijian Jiang +4
Each LoRA checkpoint compactly stores task-specific updates in low-rank weight matrices, offering an efficient way to adapt large language models to new tasks and domains. In princ…
BHyGNN+: Unsupervised Representation Learning for Heterophilic Hypergraphs
Tianyi Ma, Yiyue Qian, Zehong Wang +3
Hypergraph Neural Networks (HyGNNs) have demonstrated remarkable success in modeling higher-order relationships among entities. However, their performance often degrades on heterop…
OPBench: A Graph Benchmark to Combat the Opioid Crisis
Tianyi Ma, Yiyang Li, Yiyue Qian +4
The opioid epidemic continues to ravage communities worldwide, straining healthcare systems, disrupting families, and demanding urgent computational solutions. To combat this letha…
Policy4OOD: A Knowledge-Guided World Model for Policy Intervention Simulation against the Opioid Overdose Crisis
Yijun Ma, Zehong Wang, Weixiang Sun +4
The opioid epidemic remains one of the most severe public health crises in the United States, yet evaluating policy interventions before implementation is difficult: multiple polic…
Generalizing GNNs with Tokenized Mixture of Experts
Xiaoguang Guo, Zehong Wang, Jiazheng Li +5
Deployed graph neural networks (GNNs) are frozen at deployment yet must fit clean data, generalize under distribution shifts, and remain stable to perturbations. We show that stati…
Molecular Representations in Implicit Functional Space via Hyper-Networks
Zehong Wang, Xiaolong Han, Qi Yang +10
Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipel…
Temporal Graph Pattern Machine
Yijun Ma, Zehong Wang, Weixiang Sun +1
Temporal graph learning is pivotal for deciphering dynamic systems, where the core challenge lies in explicitly modeling the underlying evolving patterns that govern network transf…
Graph is a Substrate Across Data Modalities
Ziming Li, Xiaoming Wu, Zehong Wang +6
Graphs provide a natural representation of relational structure that arises across diverse domains. Despite this ubiquity, graph structure is typically learned in a modality- and t…
Interpretable Graph-Language Modeling for Detecting Youth Illicit Drug Use
Yiyang Li, Zehong Wang, Zhengqing Yuan +4
Illicit drug use among teenagers and young adults (TYAs) remains a pressing public health concern, with rising prevalence and long-term impacts on health and well-being. To detect…
Controllable Graph Generation with Diffusion Models via Inference-Time Tree Search Guidance
Jiachi Zhao, Zehong Wang, Yamei Liao +2
Graph generation is a fundamental problem in graph learning with broad applications across Web-scale systems, knowledge graphs, and scientific domains such as drug and material dis…
Graph Prompting for Graph Learning Models: Recent Advances and Future Directions
Xingbo Fu, Zehong Wang, Zihan Chen +7
Graph learning models have demonstrated great prowess in learning expressive representations from large-scale graph data in a wide variety of real-world scenarios. As a prevalent s…
Graph Foundation Models: A Comprehensive Survey
Zehong Wang, Zheyuan Liu, Tianyi Ma +16
Graph-structured data pervades domains such as social networks, biological systems, knowledge graphs, and recommender systems. While foundation models have transformed natural lang…
Generative Graph Pattern Machine
Zehong Wang, Zheyuan Zhang, Tianyi Ma +2
Graph neural networks (GNNs) have been predominantly driven by message-passing, where node representations are iteratively updated via local neighborhood aggregation. Despite their…
LLM-Empowered Class Imbalanced Graph Prompt Learning for Online Drug Trafficking Detection
Tianyi Ma, Yiyue Qian, Zehong Wang +3
As the market for illicit drugs remains extremely profitable, major online platforms have become direct-to-consumer intermediaries for illicit drug trafficking participants. These…
Beyond Message Passing: Neural Graph Pattern Machine
Zehong Wang, Zheyuan Zhang, Tianyi Ma +3
Graph learning tasks often hinge on identifying key substructure patterns -- such as triadic closures in social networks or benzene rings in molecular graphs -- that underpin downs…
Training MLPs on Graphs without Supervision
Zehong Wang, Zheyuan Zhang, Chuxu Zhang +1
Graph Neural Networks (GNNs) have demonstrated their effectiveness in various graph learning tasks, yet their reliance on neighborhood aggregation during inference poses challenges…
Towards Graph Foundation Models: Learning Generalities Across Graphs via Task-Trees
Zehong Wang, Zheyuan Zhang, Tianyi Ma +3
Foundation models are pretrained on large-scale corpora to learn generalizable patterns across domains and tasks -- such as contours, textures, and edges in images, or tokens and s…