--- OA_place: publisher OA_type: hybrid _id: '18112' abstract: - lang: eng text: 'It is conjectured that the only integrable metrics on the two-dimensional torus are Liouville metrics. In this paper, we study a deformative version of this conjecture: we consider integrable deformations of a non-flat Liouville metric in a conformal class and show that for a fairly large class of such deformations, the deformed metric is again Liouville. The principal idea of the argument is that the preservation of rational invariant tori in the foliation of the phase space forces a linear combination on the Fourier coefficients of the deformation to vanish. Showing that the resulting linear system is non-degenerate will then yield the claim. Since our method of proof immediately carries over to higher dimensional tori, we obtain analogous statements in this more general case. To put our results in perspective, we review existing results about integrable metrics on the torus.' acknowledgement: I am very grateful to Vadim Kaloshin for suggesting the topic, his guidance during this project, and many helpful comments on an earlier version of the manuscript. Moreover, I would like to thank Comlan Edmond Koudjinan and Volodymyr Riabov for interesting discussions. Partial financial support by the ERC Advanced Grant ‘RMTBeyond’ No. 101020331 is gratefully acknowledged. This project received funding from the European Research Council (ERC) ERC Grant No. 885707. article_processing_charge: Yes (via OA deal) article_type: original author: - first_name: Sven Joscha full_name: Henheik, Sven Joscha id: 31d731d7-d235-11ea-ad11-b50331c8d7fb last_name: Henheik orcid: 0000-0003-1106-327X citation: ama: Henheik SJ. Deformational rigidity of integrable metrics on the torus. Ergodic Theory and Dynamical Systems. 2025;45(2):467-503. doi:10.1017/etds.2024.48 apa: Henheik, S. J. (2025). Deformational rigidity of integrable metrics on the torus. Ergodic Theory and Dynamical Systems. Cambridge University Press. https://doi.org/10.1017/etds.2024.48 chicago: Henheik, Sven Joscha. “Deformational Rigidity of Integrable Metrics on the Torus.” Ergodic Theory and Dynamical Systems. Cambridge University Press, 2025. https://doi.org/10.1017/etds.2024.48. ieee: S. J. Henheik, “Deformational rigidity of integrable metrics on the torus,” Ergodic Theory and Dynamical Systems, vol. 45, no. 2. Cambridge University Press, pp. 467–503, 2025. ista: Henheik SJ. 2025. Deformational rigidity of integrable metrics on the torus. Ergodic Theory and Dynamical Systems. 45(2), 467–503. mla: Henheik, Sven Joscha. “Deformational Rigidity of Integrable Metrics on the Torus.” Ergodic Theory and Dynamical Systems, vol. 45, no. 2, Cambridge University Press, 2025, pp. 467–503, doi:10.1017/etds.2024.48. short: S.J. Henheik, Ergodic Theory and Dynamical Systems 45 (2025) 467–503. corr_author: '1' date_created: 2024-09-22T22:01:43Z date_published: 2025-02-01T00:00:00Z date_updated: 2026-07-29T13:18:16Z day: '01' ddc: - '510' department: - _id: LaEr doi: 10.1017/etds.2024.48 ec_funded: 1 external_id: isi: - '001308182000001' file: - access_level: open_access checksum: 650fe115d998fe0ac3a8d0c7519447c8 content_type: application/pdf creator: dernst date_created: 2025-01-13T08:51:40Z date_updated: 2025-01-13T08:51:40Z file_id: '18828' file_name: 2025_ErgodicTheory_Henheik.pdf file_size: 659100 relation: main_file success: 1 file_date_updated: 2025-01-13T08:51:40Z has_accepted_license: '1' intvolume: ' 45' isi: 1 issue: '2' language: - iso: eng license: https://creativecommons.org/licenses/by/4.0/ month: '02' oa: 1 oa_version: Published Version page: 467-503 project: - _id: 62796744-2b32-11ec-9570-940b20777f1d call_identifier: H2020 grant_number: '101020331' name: Random matrices beyond Wigner-Dyson-Mehta - _id: 9B8B92DE-BA93-11EA-9121-9846C619BF3A call_identifier: H2020 grant_number: '885707' name: Spectral rigidity and integrability for billiards and geodesic flows publication: Ergodic Theory and Dynamical Systems publication_identifier: eissn: - 1469-4417 issn: - 0143-3857 publication_status: published publisher: Cambridge University Press quality_controlled: '1' related_material: record: - id: '19540' relation: dissertation_contains status: public scopus_import: '1' status: public title: Deformational rigidity of integrable metrics on the torus tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 45 year: '2025' ... --- OA_place: publisher OA_type: hybrid _id: '19001' abstract: - lang: eng text: We consider two Hamiltonians that are close to each other, H1≈H2, and analyze the time-decay of the corresponding Loschmidt echo M(t):=|⟨ψ0,eitH2e−itH1ψ0⟩|2 that expresses the effect of an imperfect time reversal on the initial state ψ0. Our model Hamiltonians are deformed Wigner matrices that do not share a common eigenbasis. The main tools for our results are two-resolvent laws for such H1 and H2. acknowledgement: We thank Giorgio Cipolloni for helpful discussions in a closely related joint project. Open access funding provided by Institute of Science and Technology (IST Austria). All authors were supported by the ERC Advanced Grant “RMTBeyond” No. 101020331. article_number: '14' article_processing_charge: Yes (via OA deal) article_type: original arxiv: 1 author: - first_name: László full_name: Erdös, László id: 4DBD5372-F248-11E8-B48F-1D18A9856A87 last_name: Erdös orcid: 0000-0001-5366-9603 - first_name: Sven Joscha full_name: Henheik, Sven Joscha id: 31d731d7-d235-11ea-ad11-b50331c8d7fb last_name: Henheik orcid: 0000-0003-1106-327X - first_name: Oleksii full_name: Kolupaiev, Oleksii id: 149b70d4-896a-11ed-bdf8-8c63fd44ca61 last_name: Kolupaiev orcid: 0000-0003-1491-4623 citation: ama: Erdös L, Henheik SJ, Kolupaiev O. Loschmidt echo for deformed Wigner matrices. Letters in Mathematical Physics. 2025;115. doi:10.1007/s11005-025-01904-5 apa: Erdös, L., Henheik, S. J., & Kolupaiev, O. (2025). Loschmidt echo for deformed Wigner matrices. Letters in Mathematical Physics. Springer Nature. https://doi.org/10.1007/s11005-025-01904-5 chicago: Erdös, László, Sven Joscha Henheik, and Oleksii Kolupaiev. “Loschmidt Echo for Deformed Wigner Matrices.” Letters in Mathematical Physics. Springer Nature, 2025. https://doi.org/10.1007/s11005-025-01904-5. ieee: L. Erdös, S. J. Henheik, and O. Kolupaiev, “Loschmidt echo for deformed Wigner matrices,” Letters in Mathematical Physics, vol. 115. Springer Nature, 2025. ista: Erdös L, Henheik SJ, Kolupaiev O. 2025. Loschmidt echo for deformed Wigner matrices. Letters in Mathematical Physics. 115, 14. mla: Erdös, László, et al. “Loschmidt Echo for Deformed Wigner Matrices.” Letters in Mathematical Physics, vol. 115, 14, Springer Nature, 2025, doi:10.1007/s11005-025-01904-5. short: L. Erdös, S.J. Henheik, O. Kolupaiev, Letters in Mathematical Physics 115 (2025). corr_author: '1' date_created: 2025-02-05T06:48:29Z date_published: 2025-01-30T00:00:00Z date_updated: 2026-07-29T13:18:16Z day: '30' ddc: - '510' department: - _id: LaEr doi: 10.1007/s11005-025-01904-5 ec_funded: 1 external_id: arxiv: - '2410.08108' isi: - '001409618800002' pmid: - '39896265' file: - access_level: open_access checksum: ee07edf5f85a6f2651926b2f8760af74 content_type: application/pdf creator: dernst date_created: 2025-02-05T07:01:40Z date_updated: 2025-02-05T07:01:40Z file_id: '19004' file_name: 2025_LettersMathPhysics_Erdoes.pdf file_size: 828335 relation: main_file success: 1 file_date_updated: 2025-02-05T07:01:40Z has_accepted_license: '1' intvolume: ' 115' isi: 1 language: - iso: eng month: '01' oa: 1 oa_version: Published Version pmid: 1 project: - _id: 62796744-2b32-11ec-9570-940b20777f1d call_identifier: H2020 grant_number: '101020331' name: Random matrices beyond Wigner-Dyson-Mehta publication: Letters in Mathematical Physics publication_identifier: issn: - 1573-0530 publication_status: published publisher: Springer Nature quality_controlled: '1' related_material: record: - id: '19540' relation: dissertation_contains status: public scopus_import: '1' status: public title: Loschmidt echo for deformed Wigner matrices tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 115 year: '2025' ... --- OA_place: repository _id: '19546' abstract: - lang: eng text: "We study the sensitivity of the eigenvectors of random matrices, showing that\r\neven small perturbations make the eigenvectors almost orthogonal. More\r\nprecisely, we consider two deformed Wigner matrices $W+D_1$, $W+D_2$ and show\r\nthat their bulk eigenvectors become asymptotically orthogonal as soon as\r\n$\\mathrm{Tr}(D_1-D_2)^2\\gg 1$, or their respective energies are separated on a\r\nscale much bigger than the local eigenvalue spacing. Furthermore, we show that\r\nquadratic forms of eigenvectors of $W+D_1$, $W+D_2$ with any deterministic\r\nmatrix $A\\in\\mathbf{C}^{N\\times N}$ in a specific subspace of codimension one\r\nare of size $N^{-1/2}$. This proves a generalization of the Eigenstate\r\nThermalization Hypothesis to eigenvectors belonging to two different spectral\r\nfamilies." acknowledgement: Supported by the ERC Advanced Grant “RMTBeyond” No. 101020331. article_processing_charge: No arxiv: 1 author: - first_name: Giorgio full_name: Cipolloni, Giorgio id: 42198EFA-F248-11E8-B48F-1D18A9856A87 last_name: Cipolloni orcid: 0000-0002-4901-7992 - first_name: László full_name: Erdös, László id: 4DBD5372-F248-11E8-B48F-1D18A9856A87 last_name: Erdös orcid: 0000-0001-5366-9603 - first_name: Sven Joscha full_name: Henheik, Sven Joscha id: 31d731d7-d235-11ea-ad11-b50331c8d7fb last_name: Henheik orcid: 0000-0003-1106-327X - first_name: Oleksii full_name: Kolupaiev, Oleksii id: 149b70d4-896a-11ed-bdf8-8c63fd44ca61 last_name: Kolupaiev orcid: 0000-0003-1491-4623 citation: ama: Cipolloni G, Erdös L, Henheik SJ, Kolupaiev O. Eigenvector decorrelation for random matrices. arXiv. doi:10.48550/arXiv.2410.10718 apa: Cipolloni, G., Erdös, L., Henheik, S. J., & Kolupaiev, O. (n.d.). Eigenvector decorrelation for random matrices. arXiv. https://doi.org/10.48550/arXiv.2410.10718 chicago: Cipolloni, Giorgio, László Erdös, Sven Joscha Henheik, and Oleksii Kolupaiev. “Eigenvector Decorrelation for Random Matrices.” ArXiv, n.d. https://doi.org/10.48550/arXiv.2410.10718. ieee: G. Cipolloni, L. Erdös, S. J. Henheik, and O. Kolupaiev, “Eigenvector decorrelation for random matrices,” arXiv. . ista: Cipolloni G, Erdös L, Henheik SJ, Kolupaiev O. Eigenvector decorrelation for random matrices. arXiv, 10.48550/arXiv.2410.10718. mla: Cipolloni, Giorgio, et al. “Eigenvector Decorrelation for Random Matrices.” ArXiv, doi:10.48550/arXiv.2410.10718. short: G. Cipolloni, L. Erdös, S.J. Henheik, O. Kolupaiev, ArXiv (n.d.). corr_author: '1' date_created: 2025-04-11T08:34:49Z date_published: 2025-01-30T00:00:00Z date_updated: 2026-07-29T13:18:16Z day: '30' department: - _id: LaEr doi: 10.48550/arXiv.2410.10718 ec_funded: 1 external_id: arxiv: - '2410.10718' language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.48550/arXiv.2410.10718 month: '01' oa: 1 oa_version: Preprint project: - _id: 62796744-2b32-11ec-9570-940b20777f1d call_identifier: H2020 grant_number: '101020331' name: Random matrices beyond Wigner-Dyson-Mehta publication: arXiv publication_status: draft related_material: record: - id: '19540' relation: dissertation_contains status: public status: public title: Eigenvector decorrelation for random matrices tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: preprint user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9 year: '2025' ... --- OA_place: publisher _id: '19540' abstract: - lang: eng text: "This thesis deals with several different models for complex quantum mechanical systems and is structured in three main parts. \r\n\t\r\nIn Part I, we study mean field random matrices as models for quantum Hamiltonians. Our focus lies on proving concentration estimates for resolvents of random matrices, so-called local laws, mostly in the setting of multiple resolvents. These estimates have profound consequences for eigenvector overlaps and thermalization problems. More concretely, we obtain, e.g., the optimal eigenstate thermalization hypothesis (ETH) uniformly in the spectrum for Wigner matrices, an optimal lower bound on non-Hermitian eigenvector overlaps, and prethermalization for deformed Wigner matrices.\tIn order to prove our novel multi-resolvent local laws, we develop and devise two main methods, the static Psi-method and the dynamical Zigzag strategy. \r\n\t\r\nIn Part II, we study Bardeen-Cooper-Schrieffer (BCS) theory, the standard mean field microscopic theory of superconductivity. We focus on asymptotic formulas for the characteristic critical temperature and energy gap of a superconductor and prove universality of their ratio in various physical regimes. Additionally, we investigate multi-band superconductors and show that inter-band coupling effects can only enhance the critical temperature. \r\n\t\r\nIn Part III, we study quantum lattice systems. On the one hand, we show a strong version of the local-perturbations-perturb-locally (LPPL) principle for the ground state of weakly interacting quantum spin systems with a uniform on-site gap. On the other hand, we introduce a notion of a local gap and rigorously justify response theory and the Kubo formula under the weakened assumption of a local gap. \r\n\t\r\nAdditionally, we discuss two classes of problems which do not fit into the three main parts of the thesis. These are deformational rigidity of Liouville metrics on the torus and relativistic toy models of particle creation via interior-boundary-conditions (IBCs). " alternative_title: - ISTA Thesis article_processing_charge: No author: - first_name: Sven Joscha full_name: Henheik, Sven Joscha id: 31d731d7-d235-11ea-ad11-b50331c8d7fb last_name: Henheik orcid: 0000-0003-1106-327X citation: ama: 'Henheik SJ. Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems. 2025. doi:10.15479/AT-ISTA-19540' apa: 'Henheik, S. J. (2025). Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems. Institute of Science and Technology Austria. https://doi.org/10.15479/AT-ISTA-19540' chicago: 'Henheik, Sven Joscha. “Modeling Complex Quantum Systems: Random Matrices, BCS Theory, and Quantum Lattice Systems.” Institute of Science and Technology Austria, 2025. https://doi.org/10.15479/AT-ISTA-19540.' ieee: 'S. J. Henheik, “Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems,” Institute of Science and Technology Austria, 2025.' ista: 'Henheik SJ. 2025. Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems. Institute of Science and Technology Austria.' mla: 'Henheik, Sven Joscha. Modeling Complex Quantum Systems: Random Matrices, BCS Theory, and Quantum Lattice Systems. Institute of Science and Technology Austria, 2025, doi:10.15479/AT-ISTA-19540.' short: 'S.J. Henheik, Modeling Complex Quantum Systems: Random Matrices, BCS Theory, and Quantum Lattice Systems, Institute of Science and Technology Austria, 2025.' corr_author: '1' date_created: 2025-04-10T21:21:18Z date_published: 2025-04-10T00:00:00Z date_updated: 2026-07-29T13:18:17Z day: '10' ddc: - '519' degree_awarded: PhD department: - _id: GradSch - _id: LaEr doi: 10.15479/AT-ISTA-19540 doi_confirm: '1' ec_funded: 1 file: - access_level: closed checksum: b8477ae5578436c72c3bb4193ad34ac5 content_type: application/zip creator: shenheik date_created: 2025-04-10T21:14:18Z date_updated: 2025-04-10T21:14:18Z file_id: '19542' file_name: Henheik-Thesis_source_final.zip file_size: 4107587 relation: source_file - access_level: open_access checksum: e9fc0ea12ec46c9f71110c33217c4140 content_type: application/pdf creator: shenheik date_created: 2025-04-11T13:16:05Z date_updated: 2025-04-11T13:16:05Z file_id: '19553' file_name: Henheik-Thesis-pdfa_FINAL.pdf file_size: 9999492 relation: main_file success: 1 - access_level: closed checksum: f94580f86c785e7108eb116cd189e225 content_type: application/pdf creator: cchlebak date_created: 2025-04-23T14:10:27Z date_updated: 2025-04-23T14:10:27Z file_id: '19615' file_name: Henheik-Thesis-Volume1_print.pdf file_size: 13276442 relation: other - access_level: closed checksum: b927ead3c78020ffb32918911deedb74 content_type: application/pdf creator: cchlebak date_created: 2025-04-23T14:11:05Z date_updated: 2025-04-23T14:11:05Z file_id: '19616' file_name: Henheik-Thesis-Volume2_print.pdf file_size: 7628767 relation: other file_date_updated: 2025-04-23T14:11:05Z has_accepted_license: '1' language: - iso: eng month: '04' oa: 1 oa_version: Published Version page: '720' project: - _id: 62796744-2b32-11ec-9570-940b20777f1d call_identifier: H2020 grant_number: '101020331' name: Random matrices beyond Wigner-Dyson-Mehta publication_identifier: isbn: - 978-3-99078-057-2 issn: - 2663-337X publication_status: published publisher: Institute of Science and Technology Austria related_material: record: - id: '14343' relation: part_of_dissertation status: public - id: '13317' relation: part_of_dissertation status: public - id: '11732' relation: part_of_dissertation status: public - id: '12184' relation: part_of_dissertation status: public - id: '14421' relation: part_of_dissertation status: public - id: '10623' relation: part_of_dissertation status: public - id: '18112' relation: part_of_dissertation status: public - id: '19001' relation: part_of_dissertation status: public - id: '10642' relation: part_of_dissertation status: public - id: '19545' relation: part_of_dissertation status: public - id: '19546' relation: part_of_dissertation status: public - id: '19550' relation: part_of_dissertation status: public - id: '19551' relation: part_of_dissertation status: public - id: '19552' relation: part_of_dissertation status: public - id: '14542' relation: part_of_dissertation status: public - id: '17049' relation: part_of_dissertation status: public - id: '18764' relation: part_of_dissertation status: public - id: '19547' relation: part_of_dissertation status: public - id: '19548' relation: part_of_dissertation status: public - id: '18656' relation: part_of_dissertation status: public status: public supervisor: - first_name: László full_name: Erdös, László id: 4DBD5372-F248-11E8-B48F-1D18A9856A87 last_name: Erdös orcid: 0000-0001-5366-9603 title: 'Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems' tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: dissertation user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9 year: '2025' ... --- DOAJ_listed: '1' OA_place: publisher OA_type: gold _id: '19548' abstract: - lang: eng text: "We consider the BCS energy gap „.T / (essentially given by „.T / \x19 \x81.T; p\x16/,\r\nthe BCS order parameter) at all temperatures 0 \x14 T \x14 Tc up to the critical one, Tc, and show\r\nthat, in the limit of weak coupling, the ratio „.T /=Tc is given by a universal function of the relative temperature T =Tc. On the one hand, this recovers a recent result by Langmann and Triola\r\n[Phys. Rev. B 108 (2023), no. 10, article no. 104503] on three-dimensional s-wave superconductors for temperatures bounded uniformly away from Tc. On the other hand, our result lifts these\r\nrestrictions, as we consider arbitrary spatial dimensions d 2 ¹1; 2; 3º, discuss superconductors\r\nwith non-zero angular momentum (primarily in two dimensions), and treat the perhaps physically most interesting (due to the occurrence of the superconducting phase transition) regime of\r\ntemperatures close to Tc.\r\n\r\n​\r\n ." acknowledgement: "We thank Andreas Deuchert, Christian Hainzl, Edwin Langmann, Marius Lemm, Robert Seiringer, and Jan Philip Solovej for helpful discussions,\r\nand Edwin Langmann and Robert Seiringer for valuable comments on an earlier version of the manuscript.\r\nFunding. Joscha Henheik gratefully acknowledges partial financial support by the\r\nERC Advanced Grant “RMTBeyond” No. 101020331. Asbjørn Bækgaard Lauritsen\r\ngratefully acknowledges partial financial support by the Austrian Science Fund (FWF)\r\nthrough grant DOI 10.55776/I6427 (as part of the SFB/TRR 352).\r\n" article_processing_charge: No article_type: original arxiv: 1 author: - first_name: Sven Joscha full_name: Henheik, Sven Joscha id: 31d731d7-d235-11ea-ad11-b50331c8d7fb last_name: Henheik orcid: 0000-0003-1106-327X - first_name: Asbjørn Bækgaard full_name: Lauritsen, Asbjørn Bækgaard id: e1a2682f-dc8d-11ea-abe3-81da9ac728f1 last_name: Lauritsen orcid: 0000-0003-4476-2288 citation: ama: Henheik SJ, Lauritsen AB. Universal behavior of the BCS energy gap. Journal of Spectral Theory. 2025;15(1):305–352. doi:10.4171/JST/540 apa: Henheik, S. J., & Lauritsen, A. B. (2025). Universal behavior of the BCS energy gap. Journal of Spectral Theory. EMS Press. https://doi.org/10.4171/JST/540 chicago: Henheik, Sven Joscha, and Asbjørn Bækgaard Lauritsen. “Universal Behavior of the BCS Energy Gap.” Journal of Spectral Theory. EMS Press, 2025. https://doi.org/10.4171/JST/540. ieee: S. J. Henheik and A. B. Lauritsen, “Universal behavior of the BCS energy gap,” Journal of Spectral Theory, vol. 15, no. 1. EMS Press, pp. 305–352, 2025. ista: Henheik SJ, Lauritsen AB. 2025. Universal behavior of the BCS energy gap. Journal of Spectral Theory. 15(1), 305–352. mla: Henheik, Sven Joscha, and Asbjørn Bækgaard Lauritsen. “Universal Behavior of the BCS Energy Gap.” Journal of Spectral Theory, vol. 15, no. 1, EMS Press, 2025, pp. 305–352, doi:10.4171/JST/540. short: S.J. Henheik, A.B. Lauritsen, Journal of Spectral Theory 15 (2025) 305–352. corr_author: '1' date_created: 2025-04-11T09:19:28Z date_published: 2025-01-09T00:00:00Z date_updated: 2026-07-29T13:18:17Z day: '09' ddc: - '500' department: - _id: LaEr - _id: RoSe doi: 10.4171/JST/540 ec_funded: 1 external_id: arxiv: - '2312.11310' isi: - '001438931600009' file: - access_level: open_access checksum: f49e06e8dba819f7ad52a202e287ebca content_type: application/pdf creator: cchlebak date_created: 2025-04-11T09:13:31Z date_updated: 2025-04-11T09:13:31Z file_id: '19549' file_name: Henheik_JSpectralTheory_2025.pdf file_size: 779158 relation: main_file success: 1 file_date_updated: 2025-04-11T09:13:31Z has_accepted_license: '1' intvolume: ' 15' isi: 1 issue: '1' language: - iso: eng month: '01' oa: 1 oa_version: Published Version page: 305–352 project: - _id: 62796744-2b32-11ec-9570-940b20777f1d call_identifier: H2020 grant_number: '101020331' name: Random matrices beyond Wigner-Dyson-Mehta - _id: bda63fe5-d553-11ed-ba76-a16e3d2f256b grant_number: I06427 name: Mathematical Challenges in BCS Theory of Superconductivity publication: Journal of Spectral Theory publication_identifier: eissn: - 1664-0403 publication_status: published publisher: EMS Press quality_controlled: '1' related_material: record: - id: '19540' relation: dissertation_contains status: public scopus_import: '1' status: public title: Universal behavior of the BCS energy gap tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 15 year: '2025' ... --- OA_place: publisher OA_type: hybrid _id: '18764' abstract: - lang: eng text: We prove that a class of weakly perturbed Hamiltonians of the form H_λ= H_0 + λW, with W being a Wigner matrix, exhibits prethermalization. That is, the time evolution generated by H_λ relaxes to its ultimate thermal state via an intermediate prethermal state with a lifetime of order λ^{-2}. Moreover, we obtain a general relaxation formula, expressing the perturbed dynamics via the unperturbed dynamics and the ultimate thermal state. The proof relies on a two-resolvent law for the deformed Wigner matrix H_λ. acknowledgement: "All authors were supported by the ERC Advanced Grant “RMTBeyond” No. 101020331.\r\nJ.R. was additionally supported by the ERC Advanced Grant “LDRaM” No. 884584.\r\nWe thank Peter Reimann and Lennart Dabelow for helpful comments. Open access funding provided by Institute of Science and Technology (IST Austria)." article_processing_charge: Yes (via OA deal) article_type: original arxiv: 1 author: - first_name: László full_name: Erdös, László id: 4DBD5372-F248-11E8-B48F-1D18A9856A87 last_name: Erdös orcid: 0000-0001-5366-9603 - first_name: Sven Joscha full_name: Henheik, Sven Joscha id: 31d731d7-d235-11ea-ad11-b50331c8d7fb last_name: Henheik orcid: 0000-0003-1106-327X - first_name: Jana full_name: Reker, Jana id: e796e4f9-dc8d-11ea-abe3-97e26a0323e9 last_name: Reker - first_name: Volodymyr full_name: Riabov, Volodymyr id: 1949f904-edfb-11eb-afb5-e2dfddabb93b last_name: Riabov citation: ama: Erdös L, Henheik SJ, Reker J, Riabov V. Prethermalization for deformed Wigner matrices. Annales Henri Poincare. 2025;26:1991-2033. doi:10.1007/s00023-024-01518-y apa: Erdös, L., Henheik, S. J., Reker, J., & Riabov, V. (2025). Prethermalization for deformed Wigner matrices. Annales Henri Poincare. Springer Nature. https://doi.org/10.1007/s00023-024-01518-y chicago: Erdös, László, Sven Joscha Henheik, Jana Reker, and Volodymyr Riabov. “Prethermalization for Deformed Wigner Matrices.” Annales Henri Poincare. Springer Nature, 2025. https://doi.org/10.1007/s00023-024-01518-y. ieee: L. Erdös, S. J. Henheik, J. Reker, and V. Riabov, “Prethermalization for deformed Wigner matrices,” Annales Henri Poincare, vol. 26. Springer Nature, pp. 1991–2033, 2025. ista: Erdös L, Henheik SJ, Reker J, Riabov V. 2025. Prethermalization for deformed Wigner matrices. Annales Henri Poincare. 26, 1991–2033. mla: Erdös, László, et al. “Prethermalization for Deformed Wigner Matrices.” Annales Henri Poincare, vol. 26, Springer Nature, 2025, pp. 1991–2033, doi:10.1007/s00023-024-01518-y. short: L. Erdös, S.J. Henheik, J. Reker, V. Riabov, Annales Henri Poincare 26 (2025) 1991–2033. corr_author: '1' date_created: 2025-01-05T23:01:59Z date_published: 2025-06-01T00:00:00Z date_updated: 2026-07-29T13:18:17Z day: '01' ddc: - '510' department: - _id: LaEr doi: 10.1007/s00023-024-01518-y ec_funded: 1 external_id: arxiv: - '2310.06677' isi: - '001385326500001' file: - access_level: open_access checksum: 49e6a934db540206f7eaa0c798553ded content_type: application/pdf creator: dernst date_created: 2025-06-25T05:38:34Z date_updated: 2025-06-25T05:38:34Z file_id: '19895' file_name: 2025_AnnalesHenriPoincare_Erdoes.pdf file_size: 977773 relation: main_file success: 1 file_date_updated: 2025-06-25T05:38:34Z has_accepted_license: '1' intvolume: ' 26' isi: 1 language: - iso: eng month: '06' oa: 1 oa_version: Published Version page: 1991-2033 project: - _id: 62796744-2b32-11ec-9570-940b20777f1d call_identifier: H2020 grant_number: '101020331' name: Random matrices beyond Wigner-Dyson-Mehta publication: Annales Henri Poincare publication_identifier: issn: - 1424-0637 publication_status: published publisher: Springer Nature quality_controlled: '1' related_material: record: - id: '17174' relation: earlier_version status: public - id: '20575' relation: dissertation_contains status: public - id: '19540' relation: dissertation_contains status: public scopus_import: '1' status: public title: Prethermalization for deformed Wigner matrices tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 26 year: '2025' ... --- OA_place: repository _id: '19552' abstract: - lang: eng text: "Particle creation terms in quantum Hamiltonians are usually ultraviolet\r\ndivergent and thus mathematically ill defined. A rather novel way of solving\r\nthis problem is based on imposing so-called interior-boundary conditions on the\r\nwave function. Previous papers showed that this approach works in the\r\nnon-relativistic regime, but particle creation is mostly relevant in the\r\nrelativistic case after all. In flat relativistic space-time (that is,\r\nneglecting gravity), the approach was previously found to work only for certain\r\nsomewhat artificial cases. Here, as a way of taking gravity into account, we\r\nconsider curved space-time, specifically the super-critical\r\nReissner-Nordstr\\\"om space-time, which features a naked timelike singularity.\r\nWe find that the interior-boundary approach works fully in this setting; in\r\nparticular, we prove rigorously the existence of well-defined, self-adjoint\r\nHamiltonians with particle creation at the singularity, based on\r\ninterior-boundary conditions. We also non-rigorously analyze the asymptotic\r\nbehavior of the Bohmian trajectories and construct the corresponding Bohm-Bell\r\nprocess of particle creation, motion, and annihilation. The upshot is that in\r\nquantum physics, a naked space-time singularity need not lead to a breakdown of\r\nphysical laws, but on the contrary allows for boundary conditions governing\r\nwhat comes out of the singularity and thereby removing the ultraviolet\r\ndivergence." acknowledgement: "JH gratefully acknowledges partial financial support by the ERC Advanced\r\nGrant “RMTBeyond” No. 101020331." article_processing_charge: No arxiv: 1 author: - first_name: Sven Joscha full_name: Henheik, Sven Joscha id: 31d731d7-d235-11ea-ad11-b50331c8d7fb last_name: Henheik orcid: 0000-0003-1106-327X - first_name: Bipul full_name: Poudyal, Bipul last_name: Poudyal - first_name: Roderich full_name: Tumulka, Roderich last_name: Tumulka citation: ama: Henheik SJ, Poudyal B, Tumulka R. How a space-time singularity helps remove the ultraviolet divergence problem. arXiv. doi:10.48550/arXiv.2409.00677 apa: Henheik, S. J., Poudyal, B., & Tumulka, R. (n.d.). How a space-time singularity helps remove the ultraviolet divergence problem. arXiv. https://doi.org/10.48550/arXiv.2409.00677 chicago: Henheik, Sven Joscha, Bipul Poudyal, and Roderich Tumulka. “How a Space-Time Singularity Helps Remove the Ultraviolet Divergence Problem.” ArXiv, n.d. https://doi.org/10.48550/arXiv.2409.00677. ieee: S. J. Henheik, B. Poudyal, and R. Tumulka, “How a space-time singularity helps remove the ultraviolet divergence problem,” arXiv. . ista: Henheik SJ, Poudyal B, Tumulka R. How a space-time singularity helps remove the ultraviolet divergence problem. arXiv, 10.48550/arXiv.2409.00677. mla: Henheik, Sven Joscha, et al. “How a Space-Time Singularity Helps Remove the Ultraviolet Divergence Problem.” ArXiv, doi:10.48550/arXiv.2409.00677. short: S.J. Henheik, B. Poudyal, R. Tumulka, ArXiv (n.d.). corr_author: '1' date_created: 2025-04-11T12:07:25Z date_published: 2025-02-28T00:00:00Z date_updated: 2026-07-29T13:18:16Z day: '28' department: - _id: LaEr doi: 10.48550/arXiv.2409.00677 ec_funded: 1 external_id: arxiv: - '2409.00677' language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.48550/arXiv.2409.00677 month: '02' oa: 1 oa_version: Preprint project: - _id: 62796744-2b32-11ec-9570-940b20777f1d call_identifier: H2020 grant_number: '101020331' name: Random matrices beyond Wigner-Dyson-Mehta publication: arXiv publication_status: draft related_material: record: - id: '19540' relation: dissertation_contains status: public status: public title: How a space-time singularity helps remove the ultraviolet divergence problem type: preprint user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9 year: '2025' ... --- OA_place: publisher OA_type: hybrid _id: '19785' abstract: - lang: eng text: 'We consider a family of totally asymmetric simple exclusion processes (TASEPs), consisting of particles on a lattice that require binding by a “token” in various physical configurations to advance over the lattice. Using a combination of theory and simulations, we address the following questions: (i) How does token binding kinetics affect the current-density relation on the lattice? (ii) How does this current-density relation depend on the scarcity of tokens? (iii) How do tokens propagate the effects of the locally imposed disorder (such as a slow site) over the entire lattice? (iv) How does a shared pool of tokens couple concurrent TASEPs running on multiple lattices? and (v) How do our results translate to TASEPs with open boundaries that exchange particles with the reservoir? Since real particle motion (including in biological systems that inspired the standard TASEP model, e.g., protein synthesis or movement of molecular motors) is often catalyzed, regulated, actuated, or otherwise mediated, the token-driven TASEP dynamics analyzed in this paper should allow for a better understanding of real systems and enable a closer match between TASEP theory and experimental observations.' acknowledgement: B.K. thanks Stefano Elefante, Simon Rella, and Michal Hledík for their help with the usage of the cluster. B.K. additionally thanks Călin Guet and his group for help and advice. We thank M. Hennessey-Wesen and Luca Ciandrini for constructive comments on the paper. We thank Ankita Gupta (Indian Institute of Technology) for spotting a typographical error in Eq. (50) in the preprint version of this paper. article_number: '054122' article_processing_charge: Yes (via OA deal) article_type: original author: - first_name: Bor full_name: Kavcic, Bor id: 350F91D2-F248-11E8-B48F-1D18A9856A87 last_name: Kavcic orcid: 0000-0001-6041-254X - first_name: Gašper full_name: Tkačik, Gašper id: 3D494DCA-F248-11E8-B48F-1D18A9856A87 last_name: Tkačik orcid: 0000-0002-6699-1455 citation: ama: Kavcic B, Tkačik G. Token-driven totally asymmetric simple exclusion processes. Physical Review E. 2025;111(5). doi:10.1103/physreve.111.054122 apa: Kavcic, B., & Tkačik, G. (2025). Token-driven totally asymmetric simple exclusion processes. Physical Review E. American Physical Society. https://doi.org/10.1103/physreve.111.054122 chicago: Kavcic, Bor, and Gašper Tkačik. “Token-Driven Totally Asymmetric Simple Exclusion Processes.” Physical Review E. American Physical Society, 2025. https://doi.org/10.1103/physreve.111.054122. ieee: B. Kavcic and G. Tkačik, “Token-driven totally asymmetric simple exclusion processes,” Physical Review E, vol. 111, no. 5. American Physical Society, 2025. ista: Kavcic B, Tkačik G. 2025. Token-driven totally asymmetric simple exclusion processes. Physical Review E. 111(5), 054122. mla: Kavcic, Bor, and Gašper Tkačik. “Token-Driven Totally Asymmetric Simple Exclusion Processes.” Physical Review E, vol. 111, no. 5, 054122, American Physical Society, 2025, doi:10.1103/physreve.111.054122. short: B. Kavcic, G. Tkačik, Physical Review E 111 (2025). corr_author: '1' date_created: 2025-06-03T09:01:55Z date_published: 2025-05-19T00:00:00Z date_updated: 2026-08-04T08:34:22Z day: '19' ddc: - '570' department: - _id: GaTk doi: 10.1103/physreve.111.054122 external_id: isi: - '001496415600007' file: - access_level: open_access checksum: e8851ccd7cd0525c08c7308710413e74 content_type: application/pdf creator: dernst date_created: 2025-06-03T09:18:20Z date_updated: 2025-06-03T09:18:20Z file_id: '19787' file_name: 2025_PhysRevE_Kavcic.pdf file_size: 2766143 relation: main_file success: 1 file_date_updated: 2025-06-03T09:18:20Z has_accepted_license: '1' intvolume: ' 111' isi: 1 issue: '5' language: - iso: eng month: '05' oa: 1 oa_version: Published Version publication: Physical Review E publication_identifier: eissn: - 2470-0053 issn: - 2470-0045 publication_status: published publisher: American Physical Society quality_controlled: '1' related_material: record: - id: '19658' relation: research_data status: public - id: '10579' relation: earlier_version status: public scopus_import: '1' status: public title: Token-driven totally asymmetric simple exclusion processes tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 111 year: '2025' ... --- _id: '20641' abstract: - lang: eng text: 'Protein conformational energy landscapes are shaped not only by intramolecular interactions but also by their environment. In protein crystals and protein-protein complexes, intermolecular contacts alter this energy landscape, but the exact nature of this alteration is difficult to decipher. Understanding how the crystal lattice affects protein dynamics is crucial for crystallography-based studies of motion, yet its influence on collective motions remains unclear. Aromatic ring flips in the hydrophobic core represent sensitive probes of such dynamics. Here, we compare the kinetics of aromatic ring flips in the protein GB1 in crystals, in complex with its binding partner IgG, and in solution, combining advanced isotope labeling with quantitative NMR methods. We show that rings in the core flip nearly a thousand times less frequently in crystals than in solution. Enhanced-sampling molecular dynamics simulations, based on a new crystal structure, reproduce these elevated barriers and reveal how the crystal restrains motions. ' acknowledged_ssus: - _id: NMR - _id: LifeSc acknowledgement: "We thank Nikolai R. Skrynnikov and Olga O. Lebedenko (St. Petersburg) for insightful discussions and for performing exploratory MD simulations. We are grateful to Tobias Schubeis (Lyon) for advice with GB1 crystallization, and Rebecca Schmid for initial crystallization trials.\r\nWe thank Sebastian Falkner for assistance with constructing the structural model of the IgG:GB1 complex.\r\nThis research was supported by the Scientific Service Units (SSU) of Institute of Science and Technology Austria (ISTA) through resources provided by the Nuclear Magnetic Resonance and the Lab Support Facilities. We thank Petra Rovó and Margarita Valhondo Falcón for excellent support of the NMR facility.\r\nLea M. Becker is recipient of a DOC fellowship of the Austrian Academy of Sciences at the Institute of Science and Technology Austria (grant no. PR10660EAW01). Christophe Chipot acknowledges the European Research Council (grant project 101097272 ``MilliInMicro'') and the Métropole du Grand Nancy (grant project ``ARC''). BM07-FIP2 is supported by the French ANR PIA3 (France 2030) EquipEx+ project MAGNIFIX under grant agreement ANR-21-ESRE-0011." article_processing_charge: No author: - first_name: Lea Marie full_name: Becker, Lea Marie id: 36336939-eb97-11eb-a6c2-c83f1214ca79 last_name: Becker orcid: 0000-0002-6401-5151 - first_name: Paul full_name: Schanda, Paul id: 7B541462-FAF6-11E9-A490-E8DFE5697425 last_name: Schanda orcid: 0000-0002-9350-7606 citation: ama: Becker LM, Schanda P. Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.” 2025. doi:10.15479/AT-ISTA-20641 apa: Becker, L. M., & Schanda, P. (2025). Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.” Institute of Science and Technology Austria. https://doi.org/10.15479/AT-ISTA-20641 chicago: Becker, Lea Marie, and Paul Schanda. “Data for ‘Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.’” Institute of Science and Technology Austria, 2025. https://doi.org/10.15479/AT-ISTA-20641. ieee: L. M. Becker and P. Schanda, “Data for ‘Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.’” Institute of Science and Technology Austria, 2025. ista: Becker LM, Schanda P. 2025. Data for ‘Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes’, Institute of Science and Technology Austria, 10.15479/AT-ISTA-20641. mla: Becker, Lea Marie, and Paul Schanda. Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.” Institute of Science and Technology Austria, 2025, doi:10.15479/AT-ISTA-20641. short: L.M. Becker, P. Schanda, (2025). contributor: - contributor_type: researcher first_name: 'Haohao ' last_name: Fu - contributor_type: researcher first_name: Benjamin id: 71cda2f3-e604-11ee-a1df-da10587eda3f last_name: Tatman - contributor_type: researcher first_name: Matthias last_name: Dreydoppel - contributor_type: researcher first_name: Anna id: 9fb2a840-89e1-11ee-a8b7-cc5c7ba62471 last_name: Kapitonova - contributor_type: researcher first_name: Daniel id: 302BADF6-85FC-11EA-9E3B-B9493DDC885E last_name: Balazs orcid: 0000-0001-7597-043X - contributor_type: researcher first_name: Ulrich last_name: Weininger - contributor_type: researcher first_name: Sylvain last_name: Engilberge - contributor_type: researcher first_name: Christophe last_name: Chipot corr_author: '1' date_created: 2025-11-13T09:29:58Z date_published: 2025-11-18T00:00:00Z date_updated: 2026-08-04T09:32:44Z day: '18' ddc: - '572' department: - _id: GradSch - _id: PaSc doi: 10.15479/AT-ISTA-20641 file: - access_level: open_access checksum: a73a0550c644957e7f62241e239d3a1d content_type: application/zip creator: lbecker date_created: 2025-11-13T09:38:35Z date_updated: 2026-02-17T10:16:57Z file_id: '20643' file_name: Research_Data.zip file_size: 1806589513 relation: main_file - access_level: open_access checksum: 7176b257f753c213a0460ee06f802363 content_type: application/pdf creator: lbecker date_created: 2025-11-17T11:54:17Z date_updated: 2026-02-17T10:16:57Z file_id: '20652' file_name: README.pdf file_size: 191376 relation: table_of_contents file_date_updated: 2026-02-17T10:16:57Z has_accepted_license: '1' license: https://creativecommons.org/licenses/by-nc/4.0/ month: '11' oa: 1 oa_version: Published Version project: - _id: 7be609c4-9f16-11ee-852c-85015ce2b9b0 grant_number: '26777' name: Exploring protein dynamics by solid-state MAS NMR through specific labeling approaches publisher: Institute of Science and Technology Austria related_material: record: - id: '21145' relation: later_version status: public - id: '22105' relation: used_in_publication status: public status: public title: Data for "Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes" tmp: image: /images/cc_by_nc.png legal_code_url: https://creativecommons.org/licenses/by-nc/4.0/legalcode name: Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) short: CC BY-NC (4.0) type: research_data user_id: 68b8ca59-c5b3-11ee-8790-cd641c68093d year: '2025' ... --- OA_place: publisher OA_type: hybrid _id: '18705' abstract: - lang: eng text: Given a non-singular diagonal cubic hypersurface X⊂Pn−1 over Fq(t) with char(Fq)≠3, we show that the number of rational points of height at most |P| is O(|P|3+ε) for n=6 and O(|P|2+ε) for n=4. In fact, if n=4 and char(Fq)>3 we prove that the number of rational points away from any rational line contained in X is bounded by O(|P|3/2+ε). From the result in 6 variables we deduce weak approximation for diagonal cubic hypersurfaces for n≥7 over Fq(t) when char(Fq)>3 and handle Waring's problem for cubes in 7 variables over Fq(t) when char(Fq)≠3. Our results answer a question of Davenport regarding the number of solutions of bounded height to x31+x32+x33=x34+x35+x36 with xi∈Fq[t]. acknowledgement: "Open Access funding enabled and organized by Projekt DEAL.\r\nThe authors would like to thank Tim Browning for suggesting this project. Further they are grateful for his and Damaris Schindler’s helpful comments. We would also like to thank Efthymios Sofos for bringing Davenport’s question to our attention and Keith Matthews for providing us with scanned copies of the original correspondence. Finally we would like to thank the reviewer for helpful comments." article_processing_charge: Yes (via OA deal) article_type: original arxiv: 1 author: - first_name: Jakob full_name: Glas, Jakob id: d6423cba-dc74-11ea-a0a7-ee61689ff5fb last_name: Glas - first_name: Leonhard full_name: Hochfilzer, Leonhard last_name: Hochfilzer citation: ama: Glas J, Hochfilzer L. On a question of Davenport and diagonal cubic forms over Fq(t). Mathematische Annalen. 2025;391:5485-5533. doi:10.1007/s00208-024-03035-z apa: Glas, J., & Hochfilzer, L. (2025). On a question of Davenport and diagonal cubic forms over Fq(t). Mathematische Annalen. Springer Nature. https://doi.org/10.1007/s00208-024-03035-z chicago: Glas, Jakob, and Leonhard Hochfilzer. “On a Question of Davenport and Diagonal Cubic Forms over Fq(T).” Mathematische Annalen. Springer Nature, 2025. https://doi.org/10.1007/s00208-024-03035-z. ieee: J. Glas and L. Hochfilzer, “On a question of Davenport and diagonal cubic forms over Fq(t),” Mathematische Annalen, vol. 391. Springer Nature, pp. 5485–5533, 2025. ista: Glas J, Hochfilzer L. 2025. On a question of Davenport and diagonal cubic forms over Fq(t). Mathematische Annalen. 391, 5485–5533. mla: Glas, Jakob, and Leonhard Hochfilzer. “On a Question of Davenport and Diagonal Cubic Forms over Fq(T).” Mathematische Annalen, vol. 391, Springer Nature, 2025, pp. 5485–533, doi:10.1007/s00208-024-03035-z. short: J. Glas, L. Hochfilzer, Mathematische Annalen 391 (2025) 5485–5533. corr_author: '1' das_tickbox: '1' dataavailabilitystatement: "Data sharing is not applicable to this article as no datasets were generated or analysed\r\nduring the current study." date_created: 2024-12-22T23:01:48Z date_published: 2025-04-01T00:00:00Z date_updated: 2026-08-06T10:33:33Z day: '01' ddc: - '510' department: - _id: TiBr doi: 10.1007/s00208-024-03035-z external_id: arxiv: - '2208.05422' isi: - '001376740400001' file: - access_level: open_access checksum: dcf57a8b01332c36e0cf2b0d1aeecb36 content_type: application/pdf creator: dernst date_created: 2025-04-16T09:38:55Z date_updated: 2025-04-16T09:38:55Z file_id: '19579' file_name: 2025_MathAnnalen_Glas.pdf file_size: 650021 relation: main_file success: 1 file_date_updated: 2025-04-16T09:38:55Z has_accepted_license: '1' intvolume: ' 391' isi: 1 language: - iso: eng month: '04' oa: 1 oa_version: Published Version page: 5485-5533 publication: Mathematische Annalen publication_identifier: eissn: - 1432-1807 issn: - 0025-5831 publication_status: published publisher: Springer Nature quality_controlled: '1' related_material: record: - id: '18293' relation: earlier_version status: public researchdata_availability: no scopus_import: '1' status: public supplementarymaterial: no title: On a question of Davenport and diagonal cubic forms over Fq(t) tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 391 year: '2025' ... --- DOAJ_listed: '1' OA_place: publisher OA_type: gold _id: '18820' abstract: - lang: eng text: 'Feature selection is essential in the analysis of molecular systems and many other fields, but several uncertainties remain: What is the optimal number of features for a simplified, interpretable model that retains essential information? How should features with different units be aligned, and how should their relative importance be weighted? Here, we introduce the Differentiable Information Imbalance (DII), an automated method to rank information content between sets of features. Using distances in a ground truth feature space, DII identifies a low-dimensional subset of features that best preserves these relationships. Each feature is scaled by a weight, which is optimized by minimizing the DII through gradient descent. This allows simultaneously performing unit alignment and relative importance scaling, while preserving interpretability. DII can also produce sparse solutions and determine the optimal size of the reduced feature space. We demonstrate the usefulness of this approach on two benchmark molecular problems: (1) identifying collective variables that describe conformations of a biomolecule, and (2) selecting features for training a machine-learning force field. These results show the potential of DII in addressing feature selection challenges and optimizing dimensionality in various applications. The method is available in the Python library DADApy.' acknowledgement: The authors thank Dr. Matteo Carli for providing the CLN025 replica exchange MD trajectory and Matteo Allione for the fruitful discussions connected with the idea of the linear scaling estimator. This work was partially funded by NextGenerationEU through the Italian National Centre for HPC, Big Data, and Quantum Computing (Grant No. CN00000013 received by A.L.). A.L. also acknowledges financial support by the region Friuli Venezia Giulia (project F53C22001770002 received by A.L.). article_number: '270' article_processing_charge: Yes article_type: original author: - first_name: Romina full_name: Wild, Romina last_name: Wild - first_name: Felix full_name: Wodaczek, Felix id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e last_name: Wodaczek orcid: 0009-0000-1457-795X - first_name: Vittorio full_name: Del Tatto, Vittorio last_name: Del Tatto - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 - first_name: Alessandro full_name: Laio, Alessandro last_name: Laio citation: ama: Wild R, Wodaczek F, Del Tatto V, Cheng B, Laio A. Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. Nature Communications. 2025;16. doi:10.1038/s41467-024-55449-7 apa: Wild, R., Wodaczek, F., Del Tatto, V., Cheng, B., & Laio, A. (2025). Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. Nature Communications. Springer Nature. https://doi.org/10.1038/s41467-024-55449-7 chicago: Wild, Romina, Felix Wodaczek, Vittorio Del Tatto, Bingqing Cheng, and Alessandro Laio. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” Nature Communications. Springer Nature, 2025. https://doi.org/10.1038/s41467-024-55449-7. ieee: R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, and A. Laio, “Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance,” Nature Communications, vol. 16. Springer Nature, 2025. ista: Wild R, Wodaczek F, Del Tatto V, Cheng B, Laio A. 2025. Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. Nature Communications. 16, 270. mla: Wild, Romina, et al. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” Nature Communications, vol. 16, 270, Springer Nature, 2025, doi:10.1038/s41467-024-55449-7. short: R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, A. Laio, Nature Communications 16 (2025). das_tickbox: '1' dataavailabilitystatement: 'The data generated by feature selection in this study have been deposited on OSF at the following URL: https://osf.io/swtg5. The processed molecular dynamics and H2O structure data are also available at OSF. The data files necessary for carrying out all analyses and source data are available at the same OSF URL. Source data are provided with this paper.' date_created: 2025-01-12T23:04:00Z date_published: 2025-01-02T00:00:00Z date_updated: 2026-08-07T09:43:12Z day: '02' ddc: - '570' department: - _id: AnSa - _id: BiCh doi: 10.1038/s41467-024-55449-7 external_id: isi: - '001389959100009' pmid: - '39747013' file: - access_level: open_access checksum: b3d0f3568d9a87c494cf231a5324029a content_type: application/pdf creator: dernst date_created: 2025-01-14T06:59:25Z date_updated: 2025-01-14T06:59:25Z file_id: '18846' file_name: 2025_NatureComm_Wild.pdf file_size: 1216738 relation: main_file success: 1 file_date_updated: 2025-01-14T06:59:25Z has_accepted_license: '1' intvolume: ' 16' isi: 1 language: - iso: eng license: https://creativecommons.org/licenses/by-nc-nd/4.0/ month: '01' oa: 1 oa_version: Published Version pmid: 1 publication: Nature Communications publication_identifier: eissn: - 2041-1723 publication_status: published publisher: Springer Nature quality_controlled: '1' researchdata_availability: yes scopus_import: '1' status: public supplementarymaterial: no title: Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance tmp: image: /images/cc_by_nc_nd.png legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) short: CC BY-NC-ND (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 16 year: '2025' ... --- OA_place: repository OA_type: green _id: '20926' abstract: - lang: eng text: Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the Latent Ewald Summation (LES) method, which infers electrostatic interactions, polarization, and Born effective charges (BECs), just by learning from energy and force training data. Here, we present LES as a standalone library, compatible with any short-range MLIP, and demonstrate its integration with methods such as MACE, NequIP, Allegro, CACE, CHGNet, and UMA. We benchmark LES-enhanced models on distinct systems, including bulk water, polar dipeptides, and gold dimer adsorption on defective substrates, and show that LES not only captures correct electrostatics but also improves accuracy. Additionally, we scale LES to large and chemically diverse data by training MACELES-OFF on the SPICE set containing molecules and clusters, making a universal MLIP with electrostatics for organic systems, including biomolecules. MACELES-OFF is more accurate than its short-range counterpart (MACE-OFF) trained on the same data set, predicts dipoles and BECs reliably, and has better descriptions of bulk liquids. By enabling efficient long-range electrostatics without directly training on electrical properties, LES paves the way for electrostatic foundation MLIPs. acknowledgement: Research reported in this publication was supported by the National Institute Of General Medical Sciences of the National Institutes of Health under Award Number R35GM159986. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. D.K. and B.C. acknowledge funding from Toyota Research Institute Synthesis Advanced Research Challenge. T.J.I., D.S.K. and P.Z. acknowledge funding from BIDMaP Postdoctoral Fellowship. T.J.I. used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy Office of Science User Facility using NERSC award DOEERCAP0031751 ′GenAI@NERSC’. The authors thank Bowen Deng for valuable discussions on MatGL implementation, and thank Gabor Csanyi for stimulating discussions. article_processing_charge: No article_type: original arxiv: 1 author: - first_name: Dongjin full_name: Kim, Dongjin last_name: Kim - first_name: Xiaoyu full_name: Wang, Xiaoyu id: 8dff9c62-32b0-11ee-9fa8-fc73025e10f3 last_name: Wang - first_name: Santiago full_name: Vargas, Santiago last_name: Vargas - first_name: Peichen full_name: Zhong, Peichen last_name: Zhong - first_name: Daniel S. full_name: King, Daniel S. last_name: King - first_name: Theo Jaffrelot full_name: Inizan, Theo Jaffrelot last_name: Inizan - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 citation: ama: Kim D, Wang X, Vargas S, et al. A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. Journal of Chemical Theory and Computation. 2025;21(24):12709-12724. doi:10.1021/acs.jctc.5c01400 apa: Kim, D., Wang, X., Vargas, S., Zhong, P., King, D. S., Inizan, T. J., & Cheng, B. (2025). A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. Journal of Chemical Theory and Computation. American Chemical Society. https://doi.org/10.1021/acs.jctc.5c01400 chicago: Kim, Dongjin, Xiaoyu Wang, Santiago Vargas, Peichen Zhong, Daniel S. King, Theo Jaffrelot Inizan, and Bingqing Cheng. “A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials.” Journal of Chemical Theory and Computation. American Chemical Society, 2025. https://doi.org/10.1021/acs.jctc.5c01400. ieee: D. Kim et al., “A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials,” Journal of Chemical Theory and Computation, vol. 21, no. 24. American Chemical Society, pp. 12709–12724, 2025. ista: Kim D, Wang X, Vargas S, Zhong P, King DS, Inizan TJ, Cheng B. 2025. A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. Journal of Chemical Theory and Computation. 21(24), 12709–12724. mla: Kim, Dongjin, et al. “A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials.” Journal of Chemical Theory and Computation, vol. 21, no. 24, American Chemical Society, 2025, pp. 12709–24, doi:10.1021/acs.jctc.5c01400. short: D. Kim, X. Wang, S. Vargas, P. Zhong, D.S. King, T.J. Inizan, B. Cheng, Journal of Chemical Theory and Computation 21 (2025) 12709–12724. corr_author: '1' das_tickbox: '1' dataavailabilitystatement: The training sets, training scripts, and trained potentials are available at https://github.com/ChengUCB/les_fit. The LES library is publicly available at https://github.com/ChengUCB/les. The CACE package with the LES implementation is available at https://github.com/BingqingCheng/cace. The MACE package with the LES implementation is available at https://github.com/ACEsuit/mace. The NequIP and Allegro LES extension package is available at https://github.com/ChengUCB/NequIP-LES. The MatGL package with the LES implementation is available at https://github.com/ChengUCB/matgl. The UMA package with the LES implementation is available at https://github.com/santi921/fairchem/tree/les_branch. date_created: 2026-01-04T23:01:33Z date_published: 2025-12-10T00:00:00Z date_updated: 2026-08-07T09:35:25Z day: '10' department: - _id: GradSch - _id: BiCh doi: 10.1021/acs.jctc.5c01400 external_id: arxiv: - '2507.14302' pmid: - '41368735 ' intvolume: ' 21' issue: '24' language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.48550/arXiv.2507.14302 month: '12' oa: 1 oa_version: Preprint page: 12709-12724 pmid: 1 publication: Journal of Chemical Theory and Computation publication_identifier: eissn: - 1549-9626 issn: - 1549-9618 publication_status: published publisher: American Chemical Society quality_controlled: '1' researchdata_availability: no scopus_import: '1' status: public supplementarymaterial: no title: A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 21 year: '2025' ... --- OA_place: publisher OA_type: gold PlanS_conform: '1' _id: '20990' abstract: - lang: eng text: Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods, but do not by themselves incorporate electrical response. Here, we show that polarization and Born effective charge (BEC) tensors can be directly extracted from long-range MLIPs within the Latent Ewald Summation (LES) framework, solely by learning from energy and force data. Using this approach, we predict the infrared spectra of bulk water under zero or finite external electric fields, ionic conductivities of high-pressure superionic ice, and the phase transition and hysteresis in ferroelectric PbTiO3 perovskite. This work thus extends the capability of MLIPs to predict electrical response –without training on charges or polarization or BECs– and enables accurate modeling of electric-field-driven processes in diverse systems at scale. acknowledgement: The authors thank for valuable discussions with Pinchen Xie, David Limmer, Jeff Neaton, and Greg Voth. The authors thank Sebastien Hamel for providing the DFT MD trajectories for superionic water, and help clarifying questions related to the pseudopotentials. The authors thank Federico Grasselli and Stefano Baroni for providing data and notebooks for computing the conductivity of a molten salt. This research used the Savio computational cluster resource provided by the Berkeley Research Computing program at the University of California, Berkeley (supported by the UC Berkeley Chancellor, Vice Chancellor for Research, and Chief Information Officer). D.S.K. and P.Z. acknowledge funding from the BIDMaP Postdoctoral Fellowship. article_number: '384' article_processing_charge: Yes article_type: original author: - first_name: Peichen full_name: Zhong, Peichen last_name: Zhong - first_name: Dongjin full_name: Kim, Dongjin last_name: Kim - first_name: Daniel S. full_name: King, Daniel S. last_name: King - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 citation: ama: Zhong P, Kim D, King DS, Cheng B. Machine learning interatomic potential can infer electrical response. npj Computational Materials. 2025;11. doi:10.1038/s41524-025-01911-z apa: Zhong, P., Kim, D., King, D. S., & Cheng, B. (2025). Machine learning interatomic potential can infer electrical response. Npj Computational Materials. Springer Nature. https://doi.org/10.1038/s41524-025-01911-z chicago: Zhong, Peichen, Dongjin Kim, Daniel S. King, and Bingqing Cheng. “Machine Learning Interatomic Potential Can Infer Electrical Response.” Npj Computational Materials. Springer Nature, 2025. https://doi.org/10.1038/s41524-025-01911-z. ieee: P. Zhong, D. Kim, D. S. King, and B. Cheng, “Machine learning interatomic potential can infer electrical response,” npj Computational Materials, vol. 11. Springer Nature, 2025. ista: Zhong P, Kim D, King DS, Cheng B. 2025. Machine learning interatomic potential can infer electrical response. npj Computational Materials. 11, 384. mla: Zhong, Peichen, et al. “Machine Learning Interatomic Potential Can Infer Electrical Response.” Npj Computational Materials, vol. 11, 384, Springer Nature, 2025, doi:10.1038/s41524-025-01911-z. short: P. Zhong, D. Kim, D.S. King, B. Cheng, Npj Computational Materials 11 (2025). corr_author: '1' das_tickbox: '1' dataavailabilitystatement: The training sets, training scripts, BEC inference scripts, and trained CACE potentials are available at https://github.com/BingqingCheng/LES-BEC. date_created: 2026-01-15T12:17:07Z date_published: 2025-12-29T00:00:00Z date_updated: 2026-08-07T09:38:09Z day: '29' ddc: - '540' department: - _id: BiCh doi: 10.1038/s41524-025-01911-z file: - access_level: open_access checksum: cc999804ba3bfed809ae46c73869e4e3 content_type: application/pdf creator: dernst date_created: 2026-01-20T07:22:04Z date_updated: 2026-01-20T07:22:04Z file_id: '21005' file_name: 2025_npj_Zhong.pdf file_size: 2686255 relation: main_file success: 1 file_date_updated: 2026-01-20T07:22:04Z has_accepted_license: '1' intvolume: ' 11' language: - iso: eng month: '12' oa: 1 oa_version: Published Version publication: npj Computational Materials publication_identifier: eissn: - 2057-3960 publication_status: published publisher: Springer Nature quality_controlled: '1' researchdata_availability: yes scopus_import: '1' status: public supplementarymaterial: no title: Machine learning interatomic potential can infer electrical response tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 11 year: '2025' ... --- OA_place: publisher OA_type: hybrid PlanS_conform: '1' _id: '20492' abstract: - lang: eng text: The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs3Bi2I6Cl3 are perplexing and lacking theoretical explanations. Here, we first experimentally measure its thermal transport behavior from 20 to 300 K, after synthesizing Cs3Bi2I6Cl3 single crystals. Using path-integral molecular dynamics simulations driven by machine learning potentials, we reveal that Cs3Bi2I6Cl3 has large lattice distortions at low temperatures, which may be related to the large atomic size mismatch. Employing the Wigner formulation of thermal transport, we reproduce theexperimental thermal conductivities based on lattice-distorted structures. This studythus provides a framework for predicting and understanding glassy thermal transportin materials with strong lattice disorder. acknowledged_ssus: - _id: ScienComp acknowledgement: Z.Z. acknowledges the European Union’s Horizon2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413. We acknowledge the high-performance computing facilities offered by Institute of Science and Technology Austria and The University of Hong Kong. article_processing_charge: No article_type: original author: - first_name: Zezhu full_name: Zeng, Zezhu id: 54a2c730-803f-11ed-ab7e-95b29d2680e7 last_name: Zeng orcid: 0000-0001-5126-4928 - first_name: Zheyong full_name: Fan, Zheyong last_name: Fan - first_name: Michele full_name: Simoncelli, Michele last_name: Simoncelli - first_name: Chen full_name: Chen, Chen last_name: Chen - first_name: Ting full_name: Liang, Ting last_name: Liang - first_name: Yue full_name: Chen, Yue last_name: Chen - first_name: Geoff full_name: Thornton, Geoff last_name: Thornton - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 citation: ama: Zeng Z, Fan Z, Simoncelli M, et al. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of Sciences. 2025;122(41):e2415664122. doi:10.1073/pnas.2415664122 apa: Zeng, Z., Fan, Z., Simoncelli, M., Chen, C., Liang, T., Chen, Y., … Cheng, B. (2025). Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of Sciences. National Academy of Sciences. https://doi.org/10.1073/pnas.2415664122 chicago: Zeng, Zezhu, Zheyong Fan, Michele Simoncelli, Chen Chen, Ting Liang, Yue Chen, Geoff Thornton, and Bingqing Cheng. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” Proceedings of the National Academy of Sciences. National Academy of Sciences, 2025. https://doi.org/10.1073/pnas.2415664122. ieee: Z. Zeng et al., “Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3,” Proceedings of the National Academy of Sciences, vol. 122, no. 41. National Academy of Sciences, p. e2415664122, 2025. ista: Zeng Z, Fan Z, Simoncelli M, Chen C, Liang T, Chen Y, Thornton G, Cheng B. 2025. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of Sciences. 122(41), e2415664122. mla: Zeng, Zezhu, et al. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” Proceedings of the National Academy of Sciences, vol. 122, no. 41, National Academy of Sciences, 2025, p. e2415664122, doi:10.1073/pnas.2415664122. short: Z. Zeng, Z. Fan, M. Simoncelli, C. Chen, T. Liang, Y. Chen, G. Thornton, B. Cheng, Proceedings of the National Academy of Sciences 122 (2025) e2415664122. corr_author: '1' das_tickbox: '1' dataavailabilitystatement: Primitive Data Types have been deposited in GitHub (Cs3Bi2I6Cl3_heat_conductivity) (https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity) (74). date_created: 2025-10-19T22:01:31Z date_published: 2025-10-14T00:00:00Z date_updated: 2026-08-07T10:11:03Z day: '14' ddc: - '540' department: - _id: BiCh doi: 10.1073/pnas.2415664122 ec_funded: 1 external_id: isi: - '001600415200001' pmid: - '41052324' file: - access_level: open_access checksum: 3f9cd0d67ffe9110fb238407671584b7 content_type: application/pdf creator: dernst date_created: 2025-10-21T10:02:15Z date_updated: 2025-10-21T10:02:15Z file_id: '20513' file_name: 2025_PNAS_Zeng.pdf file_size: 12244843 relation: main_file success: 1 file_date_updated: 2025-10-21T10:02:15Z has_accepted_license: '1' intvolume: ' 122' isi: 1 issue: '41' language: - iso: eng month: '10' oa: 1 oa_version: Published Version page: e2415664122 pmid: 1 project: - _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c call_identifier: H2020 grant_number: '101034413' name: 'IST-BRIDGE: International postdoctoral program' publication: Proceedings of the National Academy of Sciences publication_identifier: eissn: - 1091-6490 publication_status: published publisher: National Academy of Sciences quality_controlled: '1' related_material: link: - relation: software url: https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity researchdata_availability: no scopus_import: '1' status: public supplementarymaterial: no title: Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3 tmp: image: /images/cc_by_nc_nd.png legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) short: CC BY-NC-ND (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 122 year: '2025' ... --- OA_place: publisher OA_type: hybrid _id: '20011' abstract: - lang: eng text: Heat transport in glasses over a wide temperature range is critical for applications in gate dielectrics and thermal insulators but remains poorly understood due to the challenges in modeling vibrational anharmonicity and configurational dynamics across the glass transition. Recent predictions show an unusual decrease in thermal conductivity (κ) with temperature in amorphous hafnia (a-HfO2), contrasting with the typical trend in glasses. Using molecular dynamics with a machine-learning-based neuroevolution potential, we compute κ of a-HfO2 from 50 K to 2000 K. At low temperatures, the Wigner transport equation captures both anharmonicity and quantum statistics. Above 1200 K, atomic diffusion invalidates the quasiparticle picture, and we resort to the Green–Kubo method to capture convective transport. We further extend the Wigner transport equation to supercooled a-HfO2, revealing the crucial role of low-frequency modes in facilitating heat transport. The computed κ, based on both Green–Kubo and Wigner transport theories, increases continuously with temperature up to 2000 K. acknowledged_ssus: - _id: ScienComp acknowledgement: We thank Ludovic Berthier for fruitful discussions and Ting Liang for providing the initial structures of a-SiO2. Z.Z. acknowledges funding from the European Union’s Horizon 2020 Research and Innovation Programme, under Marie Skłodowska-Curie grant agreement No. 101034413. The authors also acknowledge the research computing facilities provided by HPC ISTA and ITS HKU. article_processing_charge: Yes (in subscription journal) article_type: original author: - first_name: Zezhu full_name: Zeng, Zezhu id: 54a2c730-803f-11ed-ab7e-95b29d2680e7 last_name: Zeng orcid: 0000-0001-5126-4928 - first_name: Xia full_name: Liang, Xia last_name: Liang - first_name: Zheyong full_name: Fan, Zheyong last_name: Fan - first_name: Yue full_name: Chen, Yue last_name: Chen - first_name: Michele full_name: Simoncelli, Michele last_name: Simoncelli - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 citation: ama: Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. Thermal transport of amorphous hafnia across the glass transition. ACS Materials Letters. 2025:2695-2701. doi:10.1021/acsmaterialslett.5c00263 apa: Zeng, Z., Liang, X., Fan, Z., Chen, Y., Simoncelli, M., & Cheng, B. (2025). Thermal transport of amorphous hafnia across the glass transition. ACS Materials Letters. American Chemical Society. https://doi.org/10.1021/acsmaterialslett.5c00263 chicago: Zeng, Zezhu, Xia Liang, Zheyong Fan, Yue Chen, Michele Simoncelli, and Bingqing Cheng. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” ACS Materials Letters. American Chemical Society, 2025. https://doi.org/10.1021/acsmaterialslett.5c00263. ieee: Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, and B. Cheng, “Thermal transport of amorphous hafnia across the glass transition,” ACS Materials Letters. American Chemical Society, pp. 2695–2701, 2025. ista: Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. 2025. Thermal transport of amorphous hafnia across the glass transition. ACS Materials Letters., 2695–2701. mla: Zeng, Zezhu, et al. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” ACS Materials Letters, American Chemical Society, 2025, pp. 2695–701, doi:10.1021/acsmaterialslett.5c00263. short: Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, B. Cheng, ACS Materials Letters (2025) 2695–2701. corr_author: '1' das_tickbox: '1' dataavailabilitystatement: All necessary source data files generated for this study are available in the GitHub repository https://github.com/ZengZezhu/heat-conductivity-a-HfO2. date_created: 2025-07-13T22:01:24Z date_published: 2025-06-30T00:00:00Z date_updated: 2026-08-07T10:06:48Z day: '30' ddc: - '530' department: - _id: BiCh doi: 10.1021/acsmaterialslett.5c00263 ec_funded: 1 external_id: isi: - '001520226300001' file: - access_level: open_access checksum: d61e63439ddeaef29e9a2ee0f65c4ec1 content_type: application/pdf creator: dernst date_created: 2025-12-30T09:13:06Z date_updated: 2025-12-30T09:13:06Z file_id: '20903' file_name: 2025_ACSMaterialsLetters_Zeng.pdf file_size: 2402059 relation: main_file success: 1 file_date_updated: 2025-12-30T09:13:06Z has_accepted_license: '1' isi: 1 language: - iso: eng month: '06' oa: 1 oa_version: Published Version page: 2695-2701 project: - _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c call_identifier: H2020 grant_number: '101034413' name: 'IST-BRIDGE: International postdoctoral program' publication: ACS Materials Letters publication_identifier: eissn: - 2639-4979 publication_status: published publisher: American Chemical Society quality_controlled: '1' related_material: link: - relation: software url: https://github.com/ZengZezhu/heat-conductivity-a-HfO2 researchdata_availability: no scopus_import: '1' status: public supplementarymaterial: no title: Thermal transport of amorphous hafnia across the glass transition tmp: image: /images/cc_by_nc_nd.png legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) short: CC BY-NC-ND (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 year: '2025' ... --- DOAJ_listed: '1' OA_place: publisher OA_type: gold _id: '19495' abstract: - lang: eng text: Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by learning a hidden variable from local atomic descriptors and applying an Ewald summation to this variable. We demonstrate that in systems including charged and polar molecular dimers, bulk water, and water-vapor interface, standard short-ranged MLIPs can lead to unphysical predictions even when employing message passing. The long-range models effectively eliminate these artifacts, with only about twice the computational cost of short-range MLIPs. acknowledgement: B. C. thanks David Limmer for providing the water slab dataset, and Carolin Faller for the NaCl dataset. article_number: '80' article_processing_charge: Yes article_type: original arxiv: 1 author: - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 citation: ama: Cheng B. Latent Ewald summation for machine learning of long-range interactions. npj Computational Materials. 2025;11. doi:10.1038/s41524-025-01577-7 apa: Cheng, B. (2025). Latent Ewald summation for machine learning of long-range interactions. Npj Computational Materials. Springer Nature. https://doi.org/10.1038/s41524-025-01577-7 chicago: Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range Interactions.” Npj Computational Materials. Springer Nature, 2025. https://doi.org/10.1038/s41524-025-01577-7. ieee: B. Cheng, “Latent Ewald summation for machine learning of long-range interactions,” npj Computational Materials, vol. 11. Springer Nature, 2025. ista: Cheng B. 2025. Latent Ewald summation for machine learning of long-range interactions. npj Computational Materials. 11, 80. mla: Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range Interactions.” Npj Computational Materials, vol. 11, 80, Springer Nature, 2025, doi:10.1038/s41524-025-01577-7. short: B. Cheng, Npj Computational Materials 11 (2025). corr_author: '1' das_tickbox: '1' dataavailabilitystatement: The training scripts, trained CACE potentials, and MD input files are available at https://github.com/BingqingCheng/cace-lr-fit. date_created: 2025-04-06T22:01:32Z date_published: 2025-03-26T00:00:00Z date_updated: 2026-08-07T10:04:17Z day: '26' ddc: - '000' department: - _id: BiCh doi: 10.1038/s41524-025-01577-7 external_id: arxiv: - '2408.15165' isi: - '001453622900002' file: - access_level: open_access checksum: cc99b7407a12139d9b2d8457961935ae content_type: application/pdf creator: dernst date_created: 2025-04-08T09:34:58Z date_updated: 2025-04-08T09:34:58Z file_id: '19528' file_name: 2025_npjCompMaterials_Cheng.pdf file_size: 1608315 relation: main_file success: 1 file_date_updated: 2025-04-08T09:34:58Z has_accepted_license: '1' intvolume: ' 11' isi: 1 language: - iso: eng month: '03' oa: 1 oa_version: Published Version publication: npj Computational Materials publication_identifier: eissn: - 2057-3960 publication_status: published publisher: Springer Nature quality_controlled: '1' researchdata_availability: unclear scopus_import: '1' status: public supplementarymaterial: no title: Latent Ewald summation for machine learning of long-range interactions tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 11 year: '2025' ... --- OA_place: publisher OA_type: hybrid _id: '20702' abstract: - lang: eng text: Qualitative and quantitative orbital properties such as bonding/antibonding character, localization, and orbital energies are critical to how chemists understand reactivity, catalysis, and excited-state behavior. Despite this, representations of orbitals in deep learning models have been very underdeveloped relative to representations of molecular geometries and Hamiltonians. Here, we apply state-of-the-art equivariant deep learning architectures to the task of assigning global labels to orbitals, namely energies characterizations, given the molecular coefficients from Hartree–Fock or density functional theory. The architecture we have developed, the Cartesian Equivariant Orbital Network (CEONET), shows how molecular orbital coefficients are readily featurized as equivariant node features common to all graph-based machine-learned potentials. We find that CEONET performs well at predicting difficult quantitative labels such as the orbital energy and orbital entropy. Furthermore, we find that the CEONET representation provides an intuitive latent space for differentiating orbital character for the qualitative assignment of e.g. bonding or antibonding character. In addition to providing a useful representation for further integrating deep learning with electronic structure theory, we expect CEONET to be useful for automatizing and interpreting the results of advanced electronic structure methods such as complete active space self-consistent field theory. In particular, the ability of CEONET to infer multireference character via the orbital entropy paves the way toward the machine-learned selection of active spaces. acknowledgement: This work is supported as part of the Catalyst Design for Decarbonization Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award no. DE-SC0023383. We thank the Research Computing Center at the University of Chicago and for access to computational resources. Additionally, this research used the Savio computational cluster resource provided by the Berkeley Research Computing program at the University of California (UC), Berkeley (supported by the UC Berkeley Chancellor, Vice Chancellor for Research, and Chief Information Officer). Furthermore, we thank Matthew Hennefarth and Matt Hermes for useful discussions. article_number: e2510235122 article_processing_charge: Yes (in subscription journal) article_type: original author: - first_name: Daniel S. full_name: King, Daniel S. last_name: King - first_name: Daniel full_name: Grzenda, Daniel last_name: Grzenda - first_name: Ray full_name: Zhu, Ray last_name: Zhu - first_name: Nathaniel full_name: Hudson, Nathaniel last_name: Hudson - first_name: Ian full_name: Foster, Ian last_name: Foster - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 - first_name: Laura full_name: Gagliardi, Laura last_name: Gagliardi citation: ama: King DS, Grzenda D, Zhu R, et al. Cartesian equivariant representations for learning and understanding molecular orbitals. Proceedings of the National Academy of Sciences. 2025;122(48). doi:10.1073/pnas.2510235122 apa: King, D. S., Grzenda, D., Zhu, R., Hudson, N., Foster, I., Cheng, B., & Gagliardi, L. (2025). Cartesian equivariant representations for learning and understanding molecular orbitals. Proceedings of the National Academy of Sciences. National Academy of Sciences. https://doi.org/10.1073/pnas.2510235122 chicago: King, Daniel S., Daniel Grzenda, Ray Zhu, Nathaniel Hudson, Ian Foster, Bingqing Cheng, and Laura Gagliardi. “Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals.” Proceedings of the National Academy of Sciences. National Academy of Sciences, 2025. https://doi.org/10.1073/pnas.2510235122. ieee: D. S. King et al., “Cartesian equivariant representations for learning and understanding molecular orbitals,” Proceedings of the National Academy of Sciences, vol. 122, no. 48. National Academy of Sciences, 2025. ista: King DS, Grzenda D, Zhu R, Hudson N, Foster I, Cheng B, Gagliardi L. 2025. Cartesian equivariant representations for learning and understanding molecular orbitals. Proceedings of the National Academy of Sciences. 122(48), e2510235122. mla: King, Daniel S., et al. “Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals.” Proceedings of the National Academy of Sciences, vol. 122, no. 48, e2510235122, National Academy of Sciences, 2025, doi:10.1073/pnas.2510235122. short: D.S. King, D. Grzenda, R. Zhu, N. Hudson, I. Foster, B. Cheng, L. Gagliardi, Proceedings of the National Academy of Sciences 122 (2025). corr_author: '1' das_tickbox: '1' dataavailabilitystatement: Code has been deposited to https://github.com/GagliardiGroup/CEONet (83). Data has been deposited to https://doi.org/10.5281/zenodo.16934624 (84). date_created: 2025-11-30T23:02:06Z date_published: 2025-12-02T00:00:00Z date_updated: 2026-08-07T10:27:53Z day: '02' ddc: - '540' department: - _id: BiCh doi: 10.1073/pnas.2510235122 external_id: pmid: - '41269783' file: - access_level: open_access checksum: 58051539a884c7a97306fd3afdb539ac content_type: application/pdf creator: dernst date_created: 2025-12-01T08:41:32Z date_updated: 2025-12-01T08:41:32Z file_id: '20719' file_name: 2025_PNAS_King.pdf file_size: 27607870 relation: main_file success: 1 file_date_updated: 2025-12-01T08:41:32Z has_accepted_license: '1' intvolume: ' 122' issue: '48' language: - iso: eng month: '12' oa: 1 oa_version: Published Version pmid: 1 publication: Proceedings of the National Academy of Sciences publication_identifier: eissn: - 1091-6490 publication_status: published publisher: National Academy of Sciences quality_controlled: '1' related_material: link: - relation: software url: 'https://github.com/GagliardiGroup/CEONet ' researchdata_availability: no scopus_import: '1' status: public supplementarymaterial: no title: Cartesian equivariant representations for learning and understanding molecular orbitals tmp: image: /images/cc_by_nc_nd.png legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) short: CC BY-NC-ND (4.0) type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 122 year: '2025' ... --- OA_type: closed access _id: '20704' abstract: - lang: eng text: Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In this work, we introduce a discrete flow matching model, tailored for systems with discrete phase-space coordinates (e.g., the Ising model or a multicomponent system on a lattice). This approach enables a single model to sample free energy surfaces over a wide temperature range with minimal training overhead, and the model generation is scalable to larger lattice sizes than those in the training set. We demonstrate our approach on the 2D Ising model, showing efficient and reliable free energy sampling. These results highlight the potential of flow matching for low-cost, scalable free energy sampling in discrete systems and suggest promising extensions to alchemical degrees of freedom in crystalline materials. The codebase developed for this work is openly available at https://github.com/tuoping/alchemicalFES. acknowledged_ssus: - _id: ScienComp acknowledgement: P.T. acknowledges funding from FFG MAGNIFICO and the BIDMaP Postdoctoral Fellowship. Z.Z. acknowledges funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement No. 101034413. The authors acknowledge the research computing facilities provided by the Institute of Science and Technology Austria (ISTA), and resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy Office of Science User Facility using NERSC award DOEERCAP0031751 ’GenAI@NERSC’. P.T. acknowledges valued discussions with Dr. Daniel King, Dr. Lei Wang, and Dr. Fuzhi Dai. article_processing_charge: No article_type: original author: - first_name: Ping full_name: Tuo, Ping id: 6e5644c0-c180-11ed-a2da-facc4c9f4f09 last_name: Tuo - first_name: Zezhu full_name: Zeng, Zezhu id: 54a2c730-803f-11ed-ab7e-95b29d2680e7 last_name: Zeng orcid: 0000-0001-5126-4928 - first_name: Jiale full_name: Chen, Jiale id: 4d0a9064-1ff6-11ee-9fa6-ec046c604785 last_name: Chen orcid: 0000-0001-5337-5875 - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 citation: ama: Tuo P, Zeng Z, Chen J, Cheng B. Scalable multitemperature free energy sampling of classical Ising spin states. Journal of Chemical Theory and Computation. 2025;21(22):11427-11435. doi:10.1021/acs.jctc.5c01248 apa: Tuo, P., Zeng, Z., Chen, J., & Cheng, B. (2025). Scalable multitemperature free energy sampling of classical Ising spin states. Journal of Chemical Theory and Computation. American Chemical Society. https://doi.org/10.1021/acs.jctc.5c01248 chicago: Tuo, Ping, Zezhu Zeng, Jiale Chen, and Bingqing Cheng. “Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States.” Journal of Chemical Theory and Computation. American Chemical Society, 2025. https://doi.org/10.1021/acs.jctc.5c01248. ieee: P. Tuo, Z. Zeng, J. Chen, and B. Cheng, “Scalable multitemperature free energy sampling of classical Ising spin states,” Journal of Chemical Theory and Computation, vol. 21, no. 22. American Chemical Society, pp. 11427–11435, 2025. ista: Tuo P, Zeng Z, Chen J, Cheng B. 2025. Scalable multitemperature free energy sampling of classical Ising spin states. Journal of Chemical Theory and Computation. 21(22), 11427–11435. mla: Tuo, Ping, et al. “Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States.” Journal of Chemical Theory and Computation, vol. 21, no. 22, American Chemical Society, 2025, pp. 11427–35, doi:10.1021/acs.jctc.5c01248. short: P. Tuo, Z. Zeng, J. Chen, B. Cheng, Journal of Chemical Theory and Computation 21 (2025) 11427–11435. corr_author: '1' das_tickbox: '0' date_created: 2025-11-30T23:02:06Z date_published: 2025-10-31T00:00:00Z date_updated: 2026-08-07T10:29:06Z day: '31' department: - _id: BiCh - _id: DaAl doi: 10.1021/acs.jctc.5c01248 ec_funded: 1 external_id: isi: - '001605927900001' pmid: - '41172130' intvolume: ' 21' isi: 1 issue: '22' language: - iso: eng month: '10' oa_version: None page: 11427-11435 pmid: 1 project: - _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c call_identifier: H2020 grant_number: '101034413' name: 'IST-BRIDGE: International postdoctoral program' publication: Journal of Chemical Theory and Computation publication_identifier: eissn: - 1549-9626 issn: - 1549-9618 publication_status: published publisher: American Chemical Society quality_controlled: '1' related_material: link: - relation: software url: https://github.com/tuoping/alchemicalFES researchdata_availability: no scopus_import: '1' status: public supplementarymaterial: no title: Scalable multitemperature free energy sampling of classical Ising spin states type: journal_article user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345 volume: 21 year: '2025' ... --- OA_place: publisher _id: '20357' acknowledged_ssus: - _id: ScienComp - _id: E-Lib acknowledgement: "I would also like to acknowledge the Austrian Academy of Sciences for funding through the\r\nDOC Fellowship program (fellowship number 26917), the Grants Office at ISTA for their\r\nassistance with the application, and the Scientific Computing Unit for their support regarding\r\nhigh-performance computation.\r\n" alternative_title: - ISTA Thesis article_processing_charge: No author: - first_name: Natalia full_name: Ruzickova, Natalia id: D2761128-D73D-11E9-A1BF-BA0DE6697425 last_name: Ruzickova citation: ama: Ruzickova N. Effect propagation in biological networks. 2025. doi:10.15479/AT-ISTA-20357 apa: Ruzickova, N. (2025). Effect propagation in biological networks. Institute of Science and Technology Austria. https://doi.org/10.15479/AT-ISTA-20357 chicago: Ruzickova, Natalia. “Effect Propagation in Biological Networks.” Institute of Science and Technology Austria, 2025. https://doi.org/10.15479/AT-ISTA-20357. ieee: N. Ruzickova, “Effect propagation in biological networks,” Institute of Science and Technology Austria, 2025. ista: Ruzickova N. 2025. Effect propagation in biological networks. Institute of Science and Technology Austria. mla: Ruzickova, Natalia. Effect Propagation in Biological Networks. Institute of Science and Technology Austria, 2025, doi:10.15479/AT-ISTA-20357. short: N. Ruzickova, Effect Propagation in Biological Networks, Institute of Science and Technology Austria, 2025. corr_author: '1' date_created: 2025-09-15T17:04:48Z date_published: 2025-09-15T00:00:00Z date_updated: 2026-08-10T07:47:56Z day: '15' ddc: - '570' - '530' degree_awarded: PhD department: - _id: GradSch - _id: GaTk doi: 10.15479/AT-ISTA-20357 doi_confirm: '1' file: - access_level: closed checksum: 0582508d439b233497384f83a8307398 content_type: application/x-zip-compressed creator: cchlebak date_created: 2026-08-07T10:57:05Z date_updated: 2026-08-07T10:57:05Z file_id: '22661' file_name: 2025_Ruzickova_Natalia_Thesis.zip file_size: 56464803 relation: source_file - access_level: closed checksum: b722289fd550abede63adc27b9c61784 content_type: application/pdf creator: cchlebak date_created: 2026-08-07T10:57:34Z date_updated: 2026-08-07T10:57:34Z embargo: 2026-09-15 embargo_to: open_access file_id: '22662' file_name: 2025_Ruzickova_Natalia_Thesis.pdf file_size: 30634378 relation: main_file file_date_updated: 2026-08-07T10:57:34Z has_accepted_license: '1' keyword: - gene regulation - networks - omnigenic model - pancreas - collective behaviour language: - iso: eng month: '09' oa_version: Published Version page: '156' project: - _id: 7bec9174-9f16-11ee-852c-ded9fe5f810e name: Collective behaviour of cells in pancreatic Islets of Langerhans publication_identifier: isbn: - 978-3-99078-066-4 issn: - 2663-337X publication_status: published publisher: Institute of Science and Technology Austria related_material: record: - id: '18525' relation: part_of_dissertation status: public status: public supervisor: - first_name: Gašper full_name: Tkačik, Gašper id: 3D494DCA-F248-11E8-B48F-1D18A9856A87 last_name: Tkačik orcid: 0000-0002-6699-1455 title: Effect propagation in biological networks type: dissertation user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9 year: '2025' ... --- APC_amount: 3948 EUR DOAJ_listed: '1' OA_place: publisher OA_type: gold PlanS_conform: '1' _id: '19593' abstract: - lang: eng text: Prenatal immune challenges pose significant risks to human embryonic brain and eye development. However, our knowledge about the safe usage of anti-inflammatory drugs during pregnancy is still limited. While human induced pluripotent stem cells (hIPSC)-derived brain organoid models have started to explore functional consequences upon viral stimulation, these models commonly lack microglia, which are susceptible to and promote inflammation. Furthermore, microglia are actively involved in neuronal development. Here, we generate hIPSC-derived microglia precursor cells and assemble them into retinal organoids. Once the outer plexiform layer forms, these hIPSC-derived microglia (iMG) fully integrate into the retinal organoids. Since the ganglion cell survival declines by this time in 3D-retinal organoids, we adapted the model into 2D and identify that the improved ganglion cell number significantly decreases only with iMG presence. In parallel, we applied the immunostimulant POLY(I:C) to mimic a fetal viral infection. While POLY(I:C) exposure alters the iMG phenotype, it does not hinder their interaction with ganglion cells. Furthermore, iMG significantly enhance the supernatant’s inflammatory secretome and increase retinal cell proliferation. Simultaneous exposure with the non-steroidal anti-inflammatory drug (NSAID) ibuprofen dampens POLY(I:C)-mediated changes of the iMG phenotype and ameliorates cell proliferation. Remarkably, while POLY(I:C) disrupts neuronal calcium dynamics independent of iMG, ibuprofen rescues this effect only if iMG are present. Mechanistically, ibuprofen targets the enzymes cyclooxygenase 1 and 2 (COX1/PTGS1 and COX2/PTGS2) simultaneously, from which iMG mainly express COX1. Selective COX1 blockage fails to restore the calcium peak amplitude upon POLY(I:C) stimulation, suggesting ibuprofen’s beneficial effect depends on the presence and interplay of COX1 and COX2. These findings underscore the importance of microglia in the context of prenatal immune challenges and provide insight into the mechanisms by which ibuprofen exerts its protective effects during embryonic development. acknowledged_ssus: - _id: LifeSc - _id: Bio acknowledgement: We thank the scientific service units at ISTA, specifically the Lab Support Facility (LSF), the Molecular Biology Services/Virus Services Team, specifically Flavia Gama Gomes Leite and Mark Andrew Smyth, for the virus production, and the Imaging and Optics Facility (IOF). We thank all members of the Siegert group and Marco Benevento for their constant feedback on the project and comments on the manuscript. A special thanks to Rouven Schulz for input on statistical analysis and sharing R-scripts, Gloria Colombo for the introduction to cell sorting, Negar Vehdani and Florianne Schoot Uiterkamp for their support in cell culture. This research was supported by the Gesellschaft für Forschungsförderung Niederösterreich (grant No. Sc19-017 to V.H.). article_number: '98' article_processing_charge: Yes article_type: original author: - first_name: Verena full_name: Hübschmann, Verena id: 32B7C918-F248-11E8-B48F-1D18A9856A87 last_name: Hübschmann - first_name: Medina full_name: Korkut, Medina id: 4B51CE74-F248-11E8-B48F-1D18A9856A87 last_name: Korkut orcid: 0000-0003-4309-2251 - first_name: Alessandro full_name: Venturino, Alessandro id: 41CB84B2-F248-11E8-B48F-1D18A9856A87 last_name: Venturino orcid: 0000-0003-2356-9403 - first_name: Juan Pablo full_name: Maya-Arteaga, Juan Pablo id: c815d433-1f5d-11f0-a875-dad18b1e5924 last_name: Maya-Arteaga - first_name: Sandra full_name: Siegert, Sandra id: 36ACD32E-F248-11E8-B48F-1D18A9856A87 last_name: Siegert orcid: 0000-0001-8635-0877 citation: ama: Schmied V, Korkut M, Venturino A, Maya-Arteaga JP, Siegert S. Microglia determine an immune-challenged environment and facilitate ibuprofen action in human retinal organoids. Journal of Neuroinflammation. 2025;22(1). doi:10.1186/s12974-025-03366-x apa: Schmied, V., Korkut, M., Venturino, A., Maya-Arteaga, J. P., & Siegert, S. (2025). Microglia determine an immune-challenged environment and facilitate ibuprofen action in human retinal organoids. Journal of Neuroinflammation. Springer Nature. https://doi.org/10.1186/s12974-025-03366-x chicago: Schmied, Verena, Medina Korkut, Alessandro Venturino, Juan Pablo Maya-Arteaga, and Sandra Siegert. “Microglia Determine an Immune-Challenged Environment and Facilitate Ibuprofen Action in Human Retinal Organoids.” Journal of Neuroinflammation. Springer Nature, 2025. https://doi.org/10.1186/s12974-025-03366-x. ieee: V. Schmied, M. Korkut, A. Venturino, J. P. Maya-Arteaga, and S. Siegert, “Microglia determine an immune-challenged environment and facilitate ibuprofen action in human retinal organoids,” Journal of Neuroinflammation, vol. 22, no. 1. Springer Nature, 2025. ista: Schmied V, Korkut M, Venturino A, Maya-Arteaga JP, Siegert S. 2025. Microglia determine an immune-challenged environment and facilitate ibuprofen action in human retinal organoids. Journal of Neuroinflammation. 22(1), 98. mla: Schmied, Verena, et al. “Microglia Determine an Immune-Challenged Environment and Facilitate Ibuprofen Action in Human Retinal Organoids.” Journal of Neuroinflammation, vol. 22, no. 1, 98, Springer Nature, 2025, doi:10.1186/s12974-025-03366-x. short: V. Schmied, M. Korkut, A. Venturino, J.P. Maya-Arteaga, S. Siegert, Journal of Neuroinflammation 22 (2025). corr_author: '1' date_created: 2025-04-20T22:01:28Z date_published: 2025-04-03T00:00:00Z date_updated: 2026-08-12T08:45:16Z day: '03' ddc: - '570' department: - _id: SaSi doi: 10.1186/s12974-025-03366-x external_id: isi: - '001459311800002' pmid: - '40181459' file: - access_level: open_access checksum: dcc355c21ab713e45fda5c61b5fa5299 content_type: application/pdf creator: dernst date_created: 2025-04-22T09:46:27Z date_updated: 2025-04-22T09:46:27Z file_id: '19607' file_name: 2025_JourNeuroinflammation_Schmied.pdf file_size: 4482167 relation: main_file success: 1 file_date_updated: 2025-04-22T09:46:27Z has_accepted_license: '1' intvolume: ' 22' isi: 1 issue: '1' language: - iso: eng month: '04' oa: 1 oa_version: Published Version pmid: 1 project: - _id: 9B99D380-BA93-11EA-9121-9846C619BF3A grant_number: SC19-017 name: How human microglia shape developing neurons during health and inflammation - _id: B67AFEDC-15C9-11EA-A837-991A96BB2854 name: IST Austria Open Access Fund publication: Journal of Neuroinflammation publication_identifier: eissn: - 1742-2094 publication_status: published publisher: Springer Nature quality_controlled: '1' related_material: link: - description: News on ISTA website relation: press_release url: https://ista.ac.at/en/news/pink-skies/ record: - id: '20074' relation: dissertation_contains status: public scopus_import: '1' status: public title: Microglia determine an immune-challenged environment and facilitate ibuprofen action in human retinal organoids tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 22 year: '2025' ...