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arXiv · 2610.38843

PolyDiscover: an integrated trust-aware platform for multi-objective polymer discovery and simulation validation

Sobin Alosious·Guoyue Xu·Yuhan Liu·Renzheng Zhang·Meng Jiang·Tengfei Luo
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Abstract

Data-driven polymer discovery remains fragmented across databases, models, screening, literature, and simulations. We present PolyDiscover, a platform unifying multi-source property lookup, graph-neural-network prediction, trust-aware multi-objective screening, literature extraction, generative candidate exploration, and automated handoff to molecular-dynamics validation. Building on published ADEPT-PolyGraphMT, it harmonizes experimental, molecular-dynamics, density-functional-theory, and group-contribution data spanning 28 properties across about 13,000 real and one million virtual polymers. Its engine combines feasibility filtering and exact Pareto ranking with a trust score integrating similarity to known polymers, physical consistency, predictive uncertainty, and synthesizability, followed by diversity-aware shortlisting. Two case studies on lightweight, thermally stable structural materials and thermally stable electrical insulators, using monomer HOMO-LUMO gap as an insulation proxy, reduced a million-polymer search space to 30 chemically diverse candidates per task. Higher-fidelity molecular-dynamics and density-functional-theory calculations, interpreted after correcting systematic density underestimation by the molecular-dynamics protocol, showed retention of targeted property combinations. Ablation showed that trust-aware ranking shifted about one fifth of each shortlist toward more synthesizable chemistry closer to known polymers. A constrained natural-language interface translated a free-text request into a validated specification matching expert screening exactly, while staged literature evidence corroborated high glass-transition temperatures in polyimide-dominated shortlists against published experiments. PolyDiscover offers a traceable route from design intent to simulation-validated candidates, easing exploration of polymer chemical space.

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Sobin Alosious, Guoyue Xu, Yuhan Liu, Renzheng Zhang, Meng Jiang, Tengfei Luo. 2026-10-28. PolyDiscover: an integrated trust-aware platform for multi-objective polymer discovery and simulation validation. https://arxiv.org/abs/2610.38843

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