39 papers
Object-Centric Environment Modeling for Agentic Tasks
Yiyang Li, Tianyi Ma, Zehong Wang +2
Large language model (LLM) agents can improve through accumulated experience, but free-form textual memories become difficult to maintain, validate, and reuse as interactions grow.…
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…
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…
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…
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…
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…