Adwait Patkhedkar | Search arXiv

arXiv2026

Distributed Quantum-Centric Supercomputing with Multi-Layered Generative Learning for Intermolecular Interactions

Quantum-centric supercomputing (QCSC) approaches, such as sample-based quantum diagonalization (SQD), combine quantum processors with high-performance computers (HPC), offering a promising route toward solving challenging electronic structure problems. However, implementation of QCSC approaches to large active space calculations is constrained by the associated number of qubits, deep quantum circuits, sampling cost, and large-scale Hamiltonian diagonalization. To overcome these limitations, we introduce a distributed QCSC framework that decomposes complex molecular problems into parallel sub-problems requiring fewer qubits, shallower circuits, and reduced shot budgets. A physically motivated, two-step aggregation scheme then reconstructs the global solution: first, a computational bit assignment strategy optimizes a cost function to appropriately map local bit indices to global ones, yielding a mapped tensor product state (MTPS); second, an inter-fragment correlation recovery module restores missing cross-fragment interactions. Herein, we employ a multi-layered generative machine learning architecture, starting with utilizing the recently proposed physics-informed generative SQD (PIGen-SQD) as a distributed QCSC solver, followed by a secondary generative module to model configuration distributions and identify dominant sectors of the global Hilbert space. For water and formamide dimers, our method achieves up to $95\%$ reduction in the diagonalization dimension while enhancing energy accuracy by an order of magnitude over conventional SQD. Furthermore, application to the water hexamer ($\mathrm{(H_2O)_6}$) cage successfully decomposes a 120-qubit problem into six 20-qubit monomeric subsystems, and stitches the monomers under a dimeric approximation, demonstrating excellent agreement with the reference classical methods.

quant-ph↗

arXiv2026

A Graph-Based Inspection and Intervention Tool for Assessing Mechanistic Learning in PINNs

We ask whether physically meaningful correspondences discovered inside a trained scientific model remain meaningful outside the conditions under which they were discovered. We introduce GIIT (Graph-based Inspection and Intervention Tool), which represents governing physics as a computational physics dependency graph, maps graph nodes to internal network components via sensitivity- and trend-based discovery, and tests the resulting mapping under targeted intervention. Evaluating on temporal extrapolation out-of-distribution (OOD) regimes of increasing severity, we find that temporal extrapolation is associated with layer-wise correspondence drift and reduced functional correspondence. Specifically, while the model achieves low physics residual in-distribution (1.915 x 10-4 on full ID and 1.01 x 10-4 on an ID sub-window t in [0.5, 0.8]), the functional mapping changes even before leaving the training domain, and the shift continues as the evaluation window extends beyond the training domain: residual error increases from 2.81 x 10-2 on the boundary-crossing window (t in [0.5, 1.5]) to 3.30 x 10-1 on severe OOD (t in [1, 2]), accompanied by a systematic leftward shift of internal layer mappings, where the average winner layer index drops from 5.71 (ID) to 3.00 (ID sub-window) down to 2.29 (severe OOD). Only 2 of 7 physical nodes maintain stable layer assignments across the boundary-crossing window, and only 1 of 7 under severe extrapolation, revealing potential internal functional correspondence changes before severe degradation in conventional output metrics. Additional results for linear oscillatory systems are further detailed in the appendix.

cs.LG↗