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cs.AI2026
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…
cs.AI2026
Why Reasoning Fails to Plan: A Planning-Centric Analysis of Long-Horizon Decision Making in LLM Agents
Zehong Wang, Fang Wu, Hongru Wang +8
Large language model (LLM)-based agents exhibit strong step-by-step reasoning capabilities over short horizons, yet often fail to sustain coherent behavior over long planning horiz…