6 papers
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…
MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback
Zehong Wang, Yijun Ma, Connor R. Schmidt +7
Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for…
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…
Same Signal, Opposite Meaning: Direction-Informed Adaptive Learning for LLM Agents
Ziming Li, Jiatan Huang, Xiaoguang Guo +2
Adaptive test-time compute for LLM agents aims to invoke extra computation only when it improves performance. Existing methods typically use confidence-, uncertainty-, or difficult…
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…
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…