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Apr 14

Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations

Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculation from molecular geometry requires accurate treatment of many excited states, posing a challenge for classical methods. We present a hybrid quantum-classical workflow for calculating Auger spectra that combines the generative quantum eigensolver (GQE) for ground-state preparation, the quantum self-consistent equation-of-motion method for excited-state calculations, and the one-centre approximation for Auger transition rates. GQE uses a GPT-2 model to generate quantum circuits for ground-state optimization, allowing our workflow to benefit from HPC parallelization and GPU-acceleration for favourable scaling with system size. We demonstrate the validity of our workflow by calculating the Auger spectrum of water with the STO-3G basis set and demonstrating qualitative and quantitative agreement with spectra obtained using completely classical full configuration interaction calculations, from the computational literature, and from the experimental literature. We also find that for water, substituting the variational quantum eigensolver (VQE) for GQE results in near-identical spectra, but that the ground state estimator generated by GQE contains about half the total gate count as that generated by VQE.

  • 19 authors
·
Mar 13

PRISM: Festina Lente Proactivity -- Risk-Sensitive, Uncertainty-Aware Deliberation for Proactive Agents

Proactive agents must decide not only what to say but also whether and when to intervene. Many current systems rely on brittle heuristics or indiscriminate long reasoning, which offers little control over the benefit-burden tradeoff. We formulate the problem as cost-sensitive selective intervention and present PRISM, a novel framework that couples a decision-theoretic gate with a dual-process reasoning architecture. At inference time, the agent intervenes only when a calibrated probability of user acceptance exceeds a threshold derived from asymmetric costs of missed help and false alarms. Inspired by festina lente (Latin: "make haste slowly"), we gate by an acceptance-calibrated, cost-derived threshold and invoke a resource-intensive Slow mode with counterfactual checks only near the decision boundary, concentrating computation on ambiguous and high-stakes cases. Training uses gate-aligned, schema-locked distillation: a teacher running the full PRISM pipeline provides dense, executable supervision on unlabeled interaction traces, while the student learns a response policy that is explicitly decoupled from the intervention gate to enable tunable and auditable control. On ProactiveBench, PRISM reduces false alarms by 22.78% and improves F1 by 20.14% over strong baselines. These results show that principled decision-theoretic gating, paired with selective slow reasoning and aligned distillation, yields proactive agents that are precise, computationally efficient, and controllable. To facilitate reproducibility, we release our code, models, and resources at https://prism-festinalente.github.io/; all experiments use the open-source ProactiveBench benchmark.

  • 5 authors
·
Feb 1