{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T16:01:20Z","timestamp":1790092880296,"version":"4.0.1"},"reference-count":28,"publisher":"American Chemical Society (ACS)","issue":"37","license":[{"start":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T00:00:00Z","timestamp":1788393600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004728","name":"VIT University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004728","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The variational quantum Eigensolver (VQE) provides a scalable route to molecular ground-state energies on near-term quantum hardware, but its accuracy degrades rapidly as system size grows because hardware-efficient ansa\u0308tze cannot span the full correlation subspace. We introduce a physics-informed ridge regression correction that is trained on the difference between VQE and Hartree\u2013Fock (HF) energies and applied as a postprocessing step requiring no additional quantum resources. The feature set\u2500the VQE\u2013HF energy gap \u0394E, its square \u0394E2, the active-space qubit count, the number of active electrons, and two cross-term interactions\u2500captures the dominant drivers of ansatz error in a low-dimensional, interpretable form. The model is benchmarked on H2, H2O, NH3, CH4, C2H6, and CH3OH using the STO-3G basis set and a state vector VQE simulator using a two-layer Ry-CNOT hardware-efficient ansatz. To assess cross-molecule generalizability, the corrected framework is further tested on CO2, N2, and HCN under both untrained and trained conditions. Absolute energy errors fall from a range of 0.02\u20130.79 Ha (raw VQE) to 0.0007\u20130.094 Ha after correction, corresponding to improvement factors of 3\u00d7 to 640\u00d7 relative to CASCI reference values. Zero-shot generalization tests yield factors of 9\u201358\u00d7, and including molecules in training improves results by a further order of magnitude in several cases. The three extended molecules exhibit improvement factors of 4\u20136\u00d7 in untrained settings and 5\u20136\u00d7 after training, providing preliminary evidence of transferability across chemically distinct systems. These findings suggest that the VQE\u2013HF energy gap encodes physically transferable information about correlation-energy saturation, and that even the smallest training set can produce practically useful corrections for near-term quantum chemistry.<\/jats:p>","DOI":"10.1021\/acsomega.6c04374","type":"journal-article","created":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T01:01:51Z","timestamp":1788483711000},"page":"55692-55703","source":"Crossref","is-referenced-by-count":0,"title":["Physics-Informed\nMachine Learning Correction of Variational\nQuantum Eigensolver Energies for Molecular Ground States"],"prefix":"10.1021","volume":"11","author":[{"given":"Kantipudi Charan Sai","family":"Sree","sequence":"first","affiliation":[{"name":"Vellore Institute of Technology , , ,","place":["Vellore, India, 632014"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1611-2106","authenticated-orcid":true,"given":"Vijayalakshmi","family":"Shankar","sequence":"additional","affiliation":[{"name":"Vellore Institute of Technology , , ,","place":["Vellore, India, 632014"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,3]]},"reference":[{"key":"2026092210583695900_cit1","doi-asserted-by":"crossref","DOI":"10.1002\/9781119019572","volume-title":"Molecular Electronic-Structure Theory","author":"Helgaker","year":"2000"},{"key":"2026092210583695900_cit2","doi-asserted-by":"publisher","first-page":"1218","DOI":"10.1063\/1.462209","article-title":"Second-Order Perturbation Theory\nwith a Complete Active Space Self-Consistent Field Reference Function","volume":"96","author":"Andersson","year":"1992","journal-title":"J. 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