42 papers
MORL-A2C: Multi-Objective Reinforcement Learning Reranker for Optimizing Healthiness in MOPI-HFRS
Aarya Vasantlal, Joshua Zolla, Chuxu Zhang
Unhealthy dietary behavior continues to be a persistent public health issue in the United States, exacerbated by recommendation systems that prioritize user preference without cons…
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…
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…
Counterfactual Graph for Multi-Agent LLM Calibration
Jiatan Huang, Mingchen Li, Ziming Li +3
Multi-agent LLM systems often treat agreement as evidence: when many agents in a panel give the same answer, that answer is assumed to be more reliable. We show that this assumptio…