arXiv:2608. 06694v1 Announce Type: new Abstract: Coarse-grained (CG) molecular dynamics extends polymer simulation beyond the scales accessible to all-atom (AA) methods, but bottom-up CG modeling is laborious.
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PolyJarvis is an LLM‑orchestrated platform that automates all‑atom molecular dynamics simulations of amorphous homopolymers. It generates validated run plans, constructs systems with Enhanced Monte Carlo, runs dynamics in LAMMPS, and extracts target properties, all while handling failures within a fixed decision budget. Validation on seven polymers—PE, aPS, sPVC, PLLA, PEG, PEEK, and PSU—showed that 13 of 19 property comparisons met experimental acceptance criteria, though some PCFF‑based systems exhibited density and glass‑transition discrepancies.
HiPoly is a polymer-native AI framework that uses a three-level hierarchical graph architecture built on the G2RINS representation to process complete polymer descriptions. It encodes stochastic inter-monomer connectivity, composition, and molecular weight directly within its architecture, enabling end-to-end workflows from experimental data to property prediction, generative design, and physics-based validation. The framework achieves state-of-the-art accuracy for thermophysical properties of multi-component polymer systems and demonstrates generative design by discovering sustainable, PFAS-free alternatives with target surface-energy properties.
arXiv:2608.23104v1 Announce Type: cross Abstract: Molecular science represents an important frontier for LLM-based agents. Unlike general agents that mainly operate over natural language, code, or we...
MolDesignBench is a new benchmark for evaluating large language model (LLM)-based agents in scenario‑grounded molecular design. It contains 2,000 generation and optimization tasks that blend implicit narrative requirements with explicit property and functional‑group constraints, including infeasible cases, and require the use of 17 specialized chemistry tools. Experiments with leading LLMs show low success rates (best ~43%) and highlight failures in implicit‑constraint reasoning, infeasibility detection, and tool usage, underscoring the benchmark’s role in identifying key bottlenecks for future research.
Molecular science represents an important frontier for LLM-based agents. Unlike general agents that mainly operate over natural language, code, or web environments, molecular LLM agents must perceive,...
arXiv:2606. 20753v2 Announce Type: replace-cross Abstract: Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing.