SQD-Agent: LLM-driven agentic framework for Quantum Chemistry workflows

arXiv:2609.39302 · quant-ph, cs.MA · Submitted 2026-09-30 · Read on arXiv

quant-ph, cs.MA

Submitted: 2026-09-30

Updated: 2026-09-30

Code: https://github.com/qiskit-community/fulqrum

Terminology

• Accuracy — 18× in this paper · explained in 1 episode
• Benchmark — 18× in this paper · explained in 2 episodes
• Trace — 16× in this paper · explained in 2 episodes
• Benchmarking — 9× in this paper · explained in 3 episodes
• Agentic Framework — 5× in this paper · explained in 6 episodes
• Core — 4× in this paper · explained in 2 episodes
• Abstraction — 3× in this paper · explained in 1 episode
• Agentic System — 2× in this paper · explained in 2 episodes
• Calibration — 2× in this paper · explained in 7 episodes
• Adaptability — 1× in this paper · explained in 1 episode
• Hallucination — 1× in this paper · explained in 3 episodes
• Hilbert Space — 1× in this paper · explained in 2 episodes
• Human-in-the-Loop — 1× in this paper · explained in 3 episodes
• Large Language Models (LLMs) — 1× in this paper · explained in 6 episodes
• Multi-Agent Framework — 1× in this paper · explained in 3 episodes
• Multi-Agent System — 1× in this paper · explained in 6 episodes
• Provenance — 1× in this paper · explained in 4 episodes
• Quantum Circuits — 1× in this paper · explained in 2 episodes
• Robustness — 1× in this paper · explained in 5 episodes
• Sample-Based Quantum Diagonalization — 1× in this paper
• Unitary Cluster Jastrow — 1× in this paper

Sources

• Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
• Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
• Quantum-Centric Algorithm for Sample-Based Krylov Diagonalization
• Quantum chemistry with provable convergence via randomized sample-based Krylov quantum diagonalization
• Resource-efficient Quantum Algorithms for Selected Hamiltonian Subspace Diagonalization
• ChemCrow: Augmenting large-language models with chemistry tools
• SciAgents: Automating scientific discovery through multi-agent intelligent graph reasoning
• El Agente: An Autonomous Agent for Quantum Chemistry

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