[{"date_created":"2024-09-22T22:01:43Z","year":"2025","publication":"Ergodic Theory and Dynamical Systems","doi":"10.1017/etds.2024.48","publication_identifier":{"eissn":["1469-4417"],"issn":["0143-3857"]},"issue":"2","quality_controlled":"1","file":[{"file_id":"18828","file_size":659100,"date_updated":"2025-01-13T08:51:40Z","access_level":"open_access","checksum":"650fe115d998fe0ac3a8d0c7519447c8","relation":"main_file","content_type":"application/pdf","file_name":"2025_ErgodicTheory_Henheik.pdf","date_created":"2025-01-13T08:51:40Z","success":1,"creator":"dernst"}],"corr_author":"1","ddc":["510"],"has_accepted_license":"1","volume":45,"OA_place":"publisher","author":[{"first_name":"Sven Joscha","last_name":"Henheik","full_name":"Henheik, Sven Joscha","orcid":"0000-0003-1106-327X","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","related_material":{"record":[{"id":"19540","relation":"dissertation_contains","status":"public"}]},"external_id":{"isi":["001308182000001"]},"publication_status":"published","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."}],"article_processing_charge":"Yes (via OA deal)","page":"467-503","title":"Deformational rigidity of integrable metrics on the torus","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"ec_funded":1,"OA_type":"hybrid","day":"01","status":"public","project":[{"grant_number":"101020331","_id":"62796744-2b32-11ec-9570-940b20777f1d","name":"Random matrices beyond Wigner-Dyson-Mehta","call_identifier":"H2020"},{"name":"Spectral rigidity and integrability for billiards and geodesic flows","call_identifier":"H2020","grant_number":"885707","_id":"9B8B92DE-BA93-11EA-9121-9846C619BF3A"}],"citation":{"short":"S.J. Henheik, Ergodic Theory and Dynamical Systems 45 (2025) 467–503.","ieee":"S. J. Henheik, “Deformational rigidity of integrable metrics on the torus,” <i>Ergodic Theory and Dynamical Systems</i>, 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.","ama":"Henheik SJ. Deformational rigidity of integrable metrics on the torus. <i>Ergodic Theory and Dynamical Systems</i>. 2025;45(2):467-503. doi:<a href=\"https://doi.org/10.1017/etds.2024.48\">10.1017/etds.2024.48</a>","chicago":"Henheik, Sven Joscha. “Deformational Rigidity of Integrable Metrics on the Torus.” <i>Ergodic Theory and Dynamical Systems</i>. Cambridge University Press, 2025. <a href=\"https://doi.org/10.1017/etds.2024.48\">https://doi.org/10.1017/etds.2024.48</a>.","apa":"Henheik, S. J. (2025). Deformational rigidity of integrable metrics on the torus. <i>Ergodic Theory and Dynamical Systems</i>. Cambridge University Press. <a href=\"https://doi.org/10.1017/etds.2024.48\">https://doi.org/10.1017/etds.2024.48</a>","mla":"Henheik, Sven Joscha. “Deformational Rigidity of Integrable Metrics on the Torus.” <i>Ergodic Theory and Dynamical Systems</i>, vol. 45, no. 2, Cambridge University Press, 2025, pp. 467–503, doi:<a href=\"https://doi.org/10.1017/etds.2024.48\">10.1017/etds.2024.48</a>."},"type":"journal_article","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.","intvolume":"        45","oa_version":"Published Version","article_type":"original","scopus_import":"1","_id":"18112","file_date_updated":"2025-01-13T08:51:40Z","oa":1,"isi":1,"date_updated":"2026-07-29T13:18:16Z","publisher":"Cambridge University Press","department":[{"_id":"LaEr"}],"date_published":"2025-02-01T00:00:00Z","month":"02","language":[{"iso":"eng"}]},{"article_processing_charge":"Yes (via OA deal)","external_id":{"isi":["001409618800002"],"arxiv":["2410.08108"],"pmid":["39896265"]},"publication_status":"published","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."}],"title":"Loschmidt echo for deformed Wigner matrices","author":[{"first_name":"László","last_name":"Erdös","full_name":"Erdös, László","orcid":"0000-0001-5366-9603","id":"4DBD5372-F248-11E8-B48F-1D18A9856A87"},{"full_name":"Henheik, Sven Joscha","orcid":"0000-0003-1106-327X","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","first_name":"Sven Joscha","last_name":"Henheik"},{"id":"149b70d4-896a-11ed-bdf8-8c63fd44ca61","orcid":"0000-0003-1491-4623","full_name":"Kolupaiev, Oleksii","first_name":"Oleksii","last_name":"Kolupaiev"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","OA_place":"publisher","volume":115,"pmid":1,"related_material":{"record":[{"relation":"dissertation_contains","id":"19540","status":"public"}]},"corr_author":"1","quality_controlled":"1","file":[{"file_size":828335,"date_updated":"2025-02-05T07:01:40Z","access_level":"open_access","relation":"main_file","checksum":"ee07edf5f85a6f2651926b2f8760af74","file_id":"19004","success":1,"creator":"dernst","file_name":"2025_LettersMathPhysics_Erdoes.pdf","content_type":"application/pdf","date_created":"2025-02-05T07:01:40Z"}],"has_accepted_license":"1","ddc":["510"],"date_created":"2025-02-05T06:48:29Z","year":"2025","article_number":"14","publication_identifier":{"issn":["1573-0530"]},"doi":"10.1007/s11005-025-01904-5","publication":"Letters in Mathematical Physics","isi":1,"file_date_updated":"2025-02-05T07:01:40Z","oa":1,"date_published":"2025-01-30T00:00:00Z","language":[{"iso":"eng"}],"month":"01","date_updated":"2026-07-29T13:18:16Z","arxiv":1,"publisher":"Springer Nature","department":[{"_id":"LaEr"}],"intvolume":"       115","oa_version":"Published Version","article_type":"original","type":"journal_article","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.","scopus_import":"1","_id":"19001","citation":{"ista":"Erdös L, Henheik SJ, Kolupaiev O. 2025. Loschmidt echo for deformed Wigner matrices. Letters in Mathematical Physics. 115, 14.","ama":"Erdös L, Henheik SJ, Kolupaiev O. Loschmidt echo for deformed Wigner matrices. <i>Letters in Mathematical Physics</i>. 2025;115. doi:<a href=\"https://doi.org/10.1007/s11005-025-01904-5\">10.1007/s11005-025-01904-5</a>","ieee":"L. Erdös, S. J. Henheik, and O. Kolupaiev, “Loschmidt echo for deformed Wigner matrices,” <i>Letters in Mathematical Physics</i>, vol. 115. Springer Nature, 2025.","short":"L. Erdös, S.J. Henheik, O. Kolupaiev, Letters in Mathematical Physics 115 (2025).","mla":"Erdös, László, et al. “Loschmidt Echo for Deformed Wigner Matrices.” <i>Letters in Mathematical Physics</i>, vol. 115, 14, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1007/s11005-025-01904-5\">10.1007/s11005-025-01904-5</a>.","chicago":"Erdös, László, Sven Joscha Henheik, and Oleksii Kolupaiev. “Loschmidt Echo for Deformed Wigner Matrices.” <i>Letters in Mathematical Physics</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1007/s11005-025-01904-5\">https://doi.org/10.1007/s11005-025-01904-5</a>.","apa":"Erdös, L., Henheik, S. J., &#38; Kolupaiev, O. (2025). Loschmidt echo for deformed Wigner matrices. <i>Letters in Mathematical Physics</i>. Springer Nature. <a href=\"https://doi.org/10.1007/s11005-025-01904-5\">https://doi.org/10.1007/s11005-025-01904-5</a>"},"project":[{"_id":"62796744-2b32-11ec-9570-940b20777f1d","grant_number":"101020331","call_identifier":"H2020","name":"Random matrices beyond Wigner-Dyson-Mehta"}],"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"ec_funded":1,"OA_type":"hybrid","day":"30","status":"public"},{"title":"Eigenvector decorrelation for random matrices","article_processing_charge":"No","abstract":[{"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.","lang":"eng"}],"external_id":{"arxiv":["2410.10718"]},"publication_status":"draft","related_material":{"record":[{"status":"public","id":"19540","relation":"dissertation_contains"}]},"user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","author":[{"full_name":"Cipolloni, Giorgio","orcid":"0000-0002-4901-7992","id":"42198EFA-F248-11E8-B48F-1D18A9856A87","first_name":"Giorgio","last_name":"Cipolloni"},{"last_name":"Erdös","first_name":"László","full_name":"Erdös, László","orcid":"0000-0001-5366-9603","id":"4DBD5372-F248-11E8-B48F-1D18A9856A87"},{"last_name":"Henheik","first_name":"Sven Joscha","full_name":"Henheik, Sven Joscha","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","orcid":"0000-0003-1106-327X"},{"orcid":"0000-0003-1491-4623","id":"149b70d4-896a-11ed-bdf8-8c63fd44ca61","full_name":"Kolupaiev, Oleksii","first_name":"Oleksii","last_name":"Kolupaiev"}],"OA_place":"repository","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2410.10718"}],"corr_author":"1","doi":"10.48550/arXiv.2410.10718","publication":"arXiv","year":"2025","date_created":"2025-04-11T08:34:49Z","month":"01","language":[{"iso":"eng"}],"date_published":"2025-01-30T00:00:00Z","arxiv":1,"department":[{"_id":"LaEr"}],"date_updated":"2026-07-29T13:18:16Z","oa":1,"_id":"19546","oa_version":"Preprint","acknowledgement":"Supported by the ERC Advanced Grant “RMTBeyond” No. 101020331.","type":"preprint","citation":{"short":"G. Cipolloni, L. Erdös, S.J. Henheik, O. Kolupaiev, ArXiv (n.d.).","ieee":"G. Cipolloni, L. Erdös, S. J. Henheik, and O. Kolupaiev, “Eigenvector decorrelation for random matrices,” <i>arXiv</i>. .","ama":"Cipolloni G, Erdös L, Henheik SJ, Kolupaiev O. Eigenvector decorrelation for random matrices. <i>arXiv</i>. doi:<a href=\"https://doi.org/10.48550/arXiv.2410.10718\">10.48550/arXiv.2410.10718</a>","ista":"Cipolloni G, Erdös L, Henheik SJ, Kolupaiev O. Eigenvector decorrelation for random matrices. arXiv, <a href=\"https://doi.org/10.48550/arXiv.2410.10718\">10.48550/arXiv.2410.10718</a>.","chicago":"Cipolloni, Giorgio, László Erdös, Sven Joscha Henheik, and Oleksii Kolupaiev. “Eigenvector Decorrelation for Random Matrices.” <i>ArXiv</i>, n.d. <a href=\"https://doi.org/10.48550/arXiv.2410.10718\">https://doi.org/10.48550/arXiv.2410.10718</a>.","apa":"Cipolloni, G., Erdös, L., Henheik, S. J., &#38; Kolupaiev, O. (n.d.). Eigenvector decorrelation for random matrices. <i>arXiv</i>. <a href=\"https://doi.org/10.48550/arXiv.2410.10718\">https://doi.org/10.48550/arXiv.2410.10718</a>","mla":"Cipolloni, Giorgio, et al. “Eigenvector Decorrelation for Random Matrices.” <i>ArXiv</i>, doi:<a href=\"https://doi.org/10.48550/arXiv.2410.10718\">10.48550/arXiv.2410.10718</a>."},"project":[{"name":"Random matrices beyond Wigner-Dyson-Mehta","call_identifier":"H2020","grant_number":"101020331","_id":"62796744-2b32-11ec-9570-940b20777f1d"}],"status":"public","day":"30","ec_funded":1,"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"}},{"publication_identifier":{"isbn":["978-3-99078-057-2"],"issn":["2663-337X"]},"doi":"10.15479/AT-ISTA-19540","date_created":"2025-04-10T21:21:18Z","year":"2025","ddc":["519"],"has_accepted_license":"1","file":[{"content_type":"application/zip","file_name":"Henheik-Thesis_source_final.zip","date_created":"2025-04-10T21:14:18Z","creator":"shenheik","file_id":"19542","file_size":4107587,"date_updated":"2025-04-10T21:14:18Z","access_level":"closed","relation":"source_file","checksum":"b8477ae5578436c72c3bb4193ad34ac5"},{"relation":"main_file","checksum":"e9fc0ea12ec46c9f71110c33217c4140","access_level":"open_access","file_size":9999492,"date_updated":"2025-04-11T13:16:05Z","file_id":"19553","creator":"shenheik","success":1,"date_created":"2025-04-11T13:16:05Z","file_name":"Henheik-Thesis-pdfa_FINAL.pdf","content_type":"application/pdf"},{"file_name":"Henheik-Thesis-Volume1_print.pdf","content_type":"application/pdf","date_created":"2025-04-23T14:10:27Z","creator":"cchlebak","file_id":"19615","date_updated":"2025-04-23T14:10:27Z","file_size":13276442,"access_level":"closed","checksum":"f94580f86c785e7108eb116cd189e225","relation":"other"},{"creator":"cchlebak","file_name":"Henheik-Thesis-Volume2_print.pdf","content_type":"application/pdf","date_created":"2025-04-23T14:11:05Z","file_size":7628767,"date_updated":"2025-04-23T14:11:05Z","access_level":"closed","checksum":"b927ead3c78020ffb32918911deedb74","relation":"other","file_id":"19616"}],"corr_author":"1","related_material":{"record":[{"status":"public","id":"14343","relation":"part_of_dissertation"},{"status":"public","relation":"part_of_dissertation","id":"13317"},{"status":"public","relation":"part_of_dissertation","id":"11732"},{"status":"public","relation":"part_of_dissertation","id":"12184"},{"relation":"part_of_dissertation","id":"14421","status":"public"},{"relation":"part_of_dissertation","id":"10623","status":"public"},{"relation":"part_of_dissertation","id":"18112","status":"public"},{"id":"19001","relation":"part_of_dissertation","status":"public"},{"status":"public","relation":"part_of_dissertation","id":"10642"},{"id":"19545","relation":"part_of_dissertation","status":"public"},{"status":"public","id":"19546","relation":"part_of_dissertation"},{"id":"19550","relation":"part_of_dissertation","status":"public"},{"relation":"part_of_dissertation","id":"19551","status":"public"},{"status":"public","id":"19552","relation":"part_of_dissertation"},{"id":"14542","relation":"part_of_dissertation","status":"public"},{"relation":"part_of_dissertation","id":"17049","status":"public"},{"relation":"part_of_dissertation","id":"18764","status":"public"},{"id":"19547","relation":"part_of_dissertation","status":"public"},{"relation":"part_of_dissertation","id":"19548","status":"public"},{"status":"public","id":"18656","relation":"part_of_dissertation"}]},"OA_place":"publisher","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","author":[{"orcid":"0000-0003-1106-327X","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","full_name":"Henheik, Sven Joscha","last_name":"Henheik","first_name":"Sven Joscha"}],"supervisor":[{"full_name":"Erdös, László","orcid":"0000-0001-5366-9603","id":"4DBD5372-F248-11E8-B48F-1D18A9856A87","last_name":"Erdös","first_name":"László"}],"doi_confirm":"1","degree_awarded":"PhD","title":"Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems","publication_status":"published","abstract":[{"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).  ","lang":"eng"}],"article_processing_charge":"No","page":"720","status":"public","day":"10","alternative_title":["ISTA Thesis"],"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"ec_funded":1,"project":[{"_id":"62796744-2b32-11ec-9570-940b20777f1d","grant_number":"101020331","call_identifier":"H2020","name":"Random matrices beyond Wigner-Dyson-Mehta"}],"citation":{"mla":"Henheik, Sven Joscha. <i>Modeling Complex Quantum Systems: Random Matrices, BCS Theory, and Quantum Lattice Systems</i>. Institute of Science and Technology Austria, 2025, doi:<a href=\"https://doi.org/10.15479/AT-ISTA-19540\">10.15479/AT-ISTA-19540</a>.","apa":"Henheik, S. J. (2025). <i>Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems</i>. Institute of Science and Technology Austria. <a href=\"https://doi.org/10.15479/AT-ISTA-19540\">https://doi.org/10.15479/AT-ISTA-19540</a>","chicago":"Henheik, Sven Joscha. “Modeling Complex Quantum Systems: Random Matrices, BCS Theory, and Quantum Lattice Systems.” Institute of Science and Technology Austria, 2025. <a href=\"https://doi.org/10.15479/AT-ISTA-19540\">https://doi.org/10.15479/AT-ISTA-19540</a>.","ama":"Henheik SJ. Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems. 2025. doi:<a href=\"https://doi.org/10.15479/AT-ISTA-19540\">10.15479/AT-ISTA-19540</a>","ista":"Henheik SJ. 2025. Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems. Institute of Science and Technology Austria.","short":"S.J. Henheik, Modeling Complex Quantum Systems: Random Matrices, BCS Theory, and Quantum Lattice Systems, Institute of Science and Technology Austria, 2025.","ieee":"S. J. Henheik, “Modeling complex quantum systems: Random matrices, BCS theory, and quantum lattice systems,” Institute of Science and Technology Austria, 2025."},"_id":"19540","type":"dissertation","oa_version":"Published Version","date_updated":"2026-07-29T13:18:17Z","department":[{"_id":"GradSch"},{"_id":"LaEr"}],"publisher":"Institute of Science and Technology Austria","date_published":"2025-04-10T00:00:00Z","month":"04","language":[{"iso":"eng"}],"file_date_updated":"2025-04-23T14:11:05Z","oa":1},{"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"ec_funded":1,"OA_type":"gold","status":"public","day":"09","project":[{"call_identifier":"H2020","name":"Random matrices beyond Wigner-Dyson-Mehta","_id":"62796744-2b32-11ec-9570-940b20777f1d","grant_number":"101020331"},{"name":"Mathematical Challenges in BCS Theory of Superconductivity","_id":"bda63fe5-d553-11ed-ba76-a16e3d2f256b","grant_number":"I06427"}],"citation":{"ista":"Henheik SJ, Lauritsen AB. 2025. Universal behavior of the BCS energy gap. Journal of Spectral Theory. 15(1), 305–352.","ama":"Henheik SJ, Lauritsen AB. Universal behavior of the BCS energy gap. <i>Journal of Spectral Theory</i>. 2025;15(1):305–352. doi:<a href=\"https://doi.org/10.4171/JST/540\">10.4171/JST/540</a>","ieee":"S. J. Henheik and A. B. Lauritsen, “Universal behavior of the BCS energy gap,” <i>Journal of Spectral Theory</i>, vol. 15, no. 1. EMS Press, pp. 305–352, 2025.","short":"S.J. Henheik, A.B. Lauritsen, Journal of Spectral Theory 15 (2025) 305–352.","mla":"Henheik, Sven Joscha, and Asbjørn Bækgaard Lauritsen. “Universal Behavior of the BCS Energy Gap.” <i>Journal of Spectral Theory</i>, vol. 15, no. 1, EMS Press, 2025, pp. 305–352, doi:<a href=\"https://doi.org/10.4171/JST/540\">10.4171/JST/540</a>.","chicago":"Henheik, Sven Joscha, and Asbjørn Bækgaard Lauritsen. “Universal Behavior of the BCS Energy Gap.” <i>Journal of Spectral Theory</i>. EMS Press, 2025. <a href=\"https://doi.org/10.4171/JST/540\">https://doi.org/10.4171/JST/540</a>.","apa":"Henheik, S. J., &#38; Lauritsen, A. B. (2025). Universal behavior of the BCS energy gap. <i>Journal of Spectral Theory</i>. EMS Press. <a href=\"https://doi.org/10.4171/JST/540\">https://doi.org/10.4171/JST/540</a>"},"type":"journal_article","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","oa_version":"Published Version","intvolume":"        15","article_type":"original","scopus_import":"1","_id":"19548","DOAJ_listed":"1","file_date_updated":"2025-04-11T09:13:31Z","oa":1,"isi":1,"date_updated":"2026-07-29T13:18:17Z","publisher":"EMS Press","department":[{"_id":"LaEr"},{"_id":"RoSe"}],"arxiv":1,"date_published":"2025-01-09T00:00:00Z","language":[{"iso":"eng"}],"month":"01","date_created":"2025-04-11T09:19:28Z","year":"2025","publication":"Journal of Spectral Theory","publication_identifier":{"eissn":["1664-0403"]},"doi":"10.4171/JST/540","issue":"1","quality_controlled":"1","file":[{"file_id":"19549","relation":"main_file","checksum":"f49e06e8dba819f7ad52a202e287ebca","access_level":"open_access","file_size":779158,"date_updated":"2025-04-11T09:13:31Z","date_created":"2025-04-11T09:13:31Z","content_type":"application/pdf","file_name":"Henheik_JSpectralTheory_2025.pdf","creator":"cchlebak","success":1}],"corr_author":"1","ddc":["500"],"has_accepted_license":"1","OA_place":"publisher","volume":15,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","author":[{"last_name":"Henheik","first_name":"Sven Joscha","full_name":"Henheik, Sven Joscha","orcid":"0000-0003-1106-327X","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb"},{"first_name":"Asbjørn Bækgaard","last_name":"Lauritsen","full_name":"Lauritsen, Asbjørn Bækgaard","orcid":"0000-0003-4476-2288","id":"e1a2682f-dc8d-11ea-abe3-81da9ac728f1"}],"related_material":{"record":[{"id":"19540","relation":"dissertation_contains","status":"public"}]},"publication_status":"published","external_id":{"isi":["001438931600009"],"arxiv":["2312.11310"]},"abstract":[{"text":"We consider the BCS energy gap „.T / (essentially given by „.T / \u0019 .T; p\u0016/,\r\nthe BCS order parameter) at all temperatures 0 \u0014 T \u0014 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 .","lang":"eng"}],"article_processing_charge":"No","page":"305–352","title":"Universal behavior of the BCS energy gap"},{"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).","type":"journal_article","intvolume":"        26","oa_version":"Published Version","article_type":"original","scopus_import":"1","_id":"18764","file_date_updated":"2025-06-25T05:38:34Z","oa":1,"isi":1,"date_updated":"2026-07-29T13:18:17Z","publisher":"Springer Nature","department":[{"_id":"LaEr"}],"arxiv":1,"date_published":"2025-06-01T00:00:00Z","month":"06","language":[{"iso":"eng"}],"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"OA_type":"hybrid","ec_funded":1,"day":"01","status":"public","project":[{"grant_number":"101020331","_id":"62796744-2b32-11ec-9570-940b20777f1d","name":"Random matrices beyond Wigner-Dyson-Mehta","call_identifier":"H2020"}],"citation":{"chicago":"Erdös, László, Sven Joscha Henheik, Jana Reker, and Volodymyr Riabov. “Prethermalization for Deformed Wigner Matrices.” <i>Annales Henri Poincare</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1007/s00023-024-01518-y\">https://doi.org/10.1007/s00023-024-01518-y</a>.","apa":"Erdös, L., Henheik, S. J., Reker, J., &#38; Riabov, V. (2025). Prethermalization for deformed Wigner matrices. <i>Annales Henri Poincare</i>. Springer Nature. <a href=\"https://doi.org/10.1007/s00023-024-01518-y\">https://doi.org/10.1007/s00023-024-01518-y</a>","mla":"Erdös, László, et al. “Prethermalization for Deformed Wigner Matrices.” <i>Annales Henri Poincare</i>, vol. 26, Springer Nature, 2025, pp. 1991–2033, doi:<a href=\"https://doi.org/10.1007/s00023-024-01518-y\">10.1007/s00023-024-01518-y</a>.","short":"L. Erdös, S.J. Henheik, J. Reker, V. Riabov, Annales Henri Poincare 26 (2025) 1991–2033.","ieee":"L. Erdös, S. J. Henheik, J. Reker, and V. Riabov, “Prethermalization for deformed Wigner matrices,” <i>Annales Henri Poincare</i>, vol. 26. Springer Nature, pp. 1991–2033, 2025.","ama":"Erdös L, Henheik SJ, Reker J, Riabov V. Prethermalization for deformed Wigner matrices. <i>Annales Henri Poincare</i>. 2025;26:1991-2033. doi:<a href=\"https://doi.org/10.1007/s00023-024-01518-y\">10.1007/s00023-024-01518-y</a>","ista":"Erdös L, Henheik SJ, Reker J, Riabov V. 2025. Prethermalization for deformed Wigner matrices. Annales Henri Poincare. 26, 1991–2033."},"volume":26,"OA_place":"publisher","author":[{"full_name":"Erdös, László","orcid":"0000-0001-5366-9603","id":"4DBD5372-F248-11E8-B48F-1D18A9856A87","first_name":"László","last_name":"Erdös"},{"full_name":"Henheik, Sven Joscha","orcid":"0000-0003-1106-327X","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb","last_name":"Henheik","first_name":"Sven Joscha"},{"first_name":"Jana","last_name":"Reker","full_name":"Reker, Jana","id":"e796e4f9-dc8d-11ea-abe3-97e26a0323e9"},{"id":"1949f904-edfb-11eb-afb5-e2dfddabb93b","full_name":"Riabov, Volodymyr","last_name":"Riabov","first_name":"Volodymyr"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","related_material":{"record":[{"status":"public","id":"17174","relation":"earlier_version"},{"relation":"dissertation_contains","id":"20575","status":"public"},{"status":"public","id":"19540","relation":"dissertation_contains"}]},"external_id":{"isi":["001385326500001"],"arxiv":["2310.06677"]},"publication_status":"published","abstract":[{"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.","lang":"eng"}],"article_processing_charge":"Yes (via OA deal)","page":"1991-2033","title":"Prethermalization for deformed Wigner matrices","date_created":"2025-01-05T23:01:59Z","year":"2025","publication":"Annales Henri Poincare","doi":"10.1007/s00023-024-01518-y","publication_identifier":{"issn":["1424-0637"]},"quality_controlled":"1","file":[{"creator":"dernst","success":1,"date_created":"2025-06-25T05:38:34Z","content_type":"application/pdf","file_name":"2025_AnnalesHenriPoincare_Erdoes.pdf","checksum":"49e6a934db540206f7eaa0c798553ded","relation":"main_file","access_level":"open_access","date_updated":"2025-06-25T05:38:34Z","file_size":977773,"file_id":"19895"}],"corr_author":"1","ddc":["510"],"has_accepted_license":"1"},{"user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","author":[{"first_name":"Sven Joscha","last_name":"Henheik","full_name":"Henheik, Sven Joscha","orcid":"0000-0003-1106-327X","id":"31d731d7-d235-11ea-ad11-b50331c8d7fb"},{"first_name":"Bipul","last_name":"Poudyal","full_name":"Poudyal, Bipul"},{"first_name":"Roderich","last_name":"Tumulka","full_name":"Tumulka, Roderich"}],"OA_place":"repository","related_material":{"record":[{"id":"19540","relation":"dissertation_contains","status":"public"}]},"article_processing_charge":"No","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."}],"publication_status":"draft","external_id":{"arxiv":["2409.00677"]},"title":"How a space-time singularity helps remove the ultraviolet divergence problem","year":"2025","date_created":"2025-04-11T12:07:25Z","doi":"10.48550/arXiv.2409.00677","publication":"arXiv","corr_author":"1","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2409.00677"}],"oa_version":"Preprint","acknowledgement":"JH gratefully acknowledges partial financial support by the ERC Advanced\r\nGrant “RMTBeyond” No. 101020331.","type":"preprint","_id":"19552","oa":1,"month":"02","language":[{"iso":"eng"}],"date_published":"2025-02-28T00:00:00Z","arxiv":1,"department":[{"_id":"LaEr"}],"date_updated":"2026-07-29T13:18:16Z","ec_funded":1,"status":"public","day":"28","citation":{"mla":"Henheik, Sven Joscha, et al. “How a Space-Time Singularity Helps Remove the Ultraviolet Divergence Problem.” <i>ArXiv</i>, doi:<a href=\"https://doi.org/10.48550/arXiv.2409.00677\">10.48550/arXiv.2409.00677</a>.","chicago":"Henheik, Sven Joscha, Bipul Poudyal, and Roderich Tumulka. “How a Space-Time Singularity Helps Remove the Ultraviolet Divergence Problem.” <i>ArXiv</i>, n.d. <a href=\"https://doi.org/10.48550/arXiv.2409.00677\">https://doi.org/10.48550/arXiv.2409.00677</a>.","apa":"Henheik, S. J., Poudyal, B., &#38; Tumulka, R. (n.d.). How a space-time singularity helps remove the ultraviolet divergence problem. <i>arXiv</i>. <a href=\"https://doi.org/10.48550/arXiv.2409.00677\">https://doi.org/10.48550/arXiv.2409.00677</a>","ista":"Henheik SJ, Poudyal B, Tumulka R. How a space-time singularity helps remove the ultraviolet divergence problem. arXiv, <a href=\"https://doi.org/10.48550/arXiv.2409.00677\">10.48550/arXiv.2409.00677</a>.","ama":"Henheik SJ, Poudyal B, Tumulka R. How a space-time singularity helps remove the ultraviolet divergence problem. <i>arXiv</i>. doi:<a href=\"https://doi.org/10.48550/arXiv.2409.00677\">10.48550/arXiv.2409.00677</a>","ieee":"S. J. Henheik, B. Poudyal, and R. Tumulka, “How a space-time singularity helps remove the ultraviolet divergence problem,” <i>arXiv</i>. .","short":"S.J. Henheik, B. Poudyal, R. Tumulka, ArXiv (n.d.)."},"project":[{"call_identifier":"H2020","name":"Random matrices beyond Wigner-Dyson-Mehta","_id":"62796744-2b32-11ec-9570-940b20777f1d","grant_number":"101020331"}]},{"department":[{"_id":"GaTk"}],"publisher":"American Physical Society","date_updated":"2026-08-04T08:34:22Z","language":[{"iso":"eng"}],"month":"05","date_published":"2025-05-19T00:00:00Z","oa":1,"file_date_updated":"2025-06-03T09:18:20Z","isi":1,"_id":"19785","scopus_import":"1","type":"journal_article","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_type":"original","intvolume":"       111","oa_version":"Published Version","citation":{"ieee":"B. Kavcic and G. Tkačik, “Token-driven totally asymmetric simple exclusion processes,” <i>Physical Review E</i>, vol. 111, no. 5. American Physical Society, 2025.","short":"B. Kavcic, G. Tkačik, Physical Review E 111 (2025).","ama":"Kavcic B, Tkačik G. Token-driven totally asymmetric simple exclusion processes. <i>Physical Review E</i>. 2025;111(5). doi:<a href=\"https://doi.org/10.1103/physreve.111.054122\">10.1103/physreve.111.054122</a>","ista":"Kavcic B, Tkačik G. 2025. Token-driven totally asymmetric simple exclusion processes. Physical Review E. 111(5), 054122.","apa":"Kavcic, B., &#38; Tkačik, G. (2025). Token-driven totally asymmetric simple exclusion processes. <i>Physical Review E</i>. American Physical Society. <a href=\"https://doi.org/10.1103/physreve.111.054122\">https://doi.org/10.1103/physreve.111.054122</a>","chicago":"Kavcic, Bor, and Gašper Tkačik. “Token-Driven Totally Asymmetric Simple Exclusion Processes.” <i>Physical Review E</i>. American Physical Society, 2025. <a href=\"https://doi.org/10.1103/physreve.111.054122\">https://doi.org/10.1103/physreve.111.054122</a>.","mla":"Kavcic, Bor, and Gašper Tkačik. “Token-Driven Totally Asymmetric Simple Exclusion Processes.” <i>Physical Review E</i>, vol. 111, no. 5, 054122, American Physical Society, 2025, doi:<a href=\"https://doi.org/10.1103/physreve.111.054122\">10.1103/physreve.111.054122</a>."},"status":"public","day":"19","OA_type":"hybrid","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"title":"Token-driven totally asymmetric simple exclusion processes","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."}],"external_id":{"isi":["001496415600007"]},"publication_status":"published","article_processing_charge":"Yes (via OA deal)","related_material":{"record":[{"status":"public","relation":"research_data","id":"19658"},{"status":"public","relation":"earlier_version","id":"10579"}]},"volume":111,"OA_place":"publisher","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","author":[{"last_name":"Kavcic","first_name":"Bor","full_name":"Kavcic, Bor","id":"350F91D2-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-6041-254X"},{"first_name":"Gašper","last_name":"Tkačik","full_name":"Tkačik, Gašper","orcid":"0000-0002-6699-1455","id":"3D494DCA-F248-11E8-B48F-1D18A9856A87"}],"ddc":["570"],"has_accepted_license":"1","quality_controlled":"1","file":[{"access_level":"open_access","relation":"main_file","checksum":"e8851ccd7cd0525c08c7308710413e74","file_size":2766143,"date_updated":"2025-06-03T09:18:20Z","file_id":"19787","success":1,"creator":"dernst","date_created":"2025-06-03T09:18:20Z","file_name":"2025_PhysRevE_Kavcic.pdf","content_type":"application/pdf"}],"corr_author":"1","publication":"Physical Review E","issue":"5","doi":"10.1103/physreve.111.054122","publication_identifier":{"eissn":["2470-0053"],"issn":["2470-0045"]},"article_number":"054122","year":"2025","date_created":"2025-06-03T09:01:55Z"},{"file_date_updated":"2026-02-17T10:16:57Z","oa":1,"date_updated":"2026-08-04T09:32:44Z","department":[{"_id":"GradSch"},{"_id":"PaSc"}],"publisher":"Institute of Science and Technology Austria","date_published":"2025-11-18T00:00:00Z","month":"11","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.","type":"research_data","oa_version":"Published Version","_id":"20641","project":[{"name":"Exploring protein dynamics by solid-state MAS NMR through specific labeling approaches","_id":"7be609c4-9f16-11ee-852c-85015ce2b9b0","grant_number":"26777"}],"citation":{"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, <a href=\"https://doi.org/10.15479/AT-ISTA-20641\">10.15479/AT-ISTA-20641</a>.","ama":"Becker LM, Schanda P. Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.” 2025. doi:<a href=\"https://doi.org/10.15479/AT-ISTA-20641\">10.15479/AT-ISTA-20641</a>","short":"L.M. Becker, P. Schanda, (2025).","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.","mla":"Becker, Lea Marie, and Paul Schanda. <i>Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.”</i> Institute of Science and Technology Austria, 2025, doi:<a href=\"https://doi.org/10.15479/AT-ISTA-20641\">10.15479/AT-ISTA-20641</a>.","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. <a href=\"https://doi.org/10.15479/AT-ISTA-20641\">https://doi.org/10.15479/AT-ISTA-20641</a>.","apa":"Becker, L. M., &#38; Schanda, P. (2025). Data for “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.” Institute of Science and Technology Austria. <a href=\"https://doi.org/10.15479/AT-ISTA-20641\">https://doi.org/10.15479/AT-ISTA-20641</a>"},"tmp":{"short":"CC BY-NC (4.0)","name":"Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)","image":"/images/cc_by_nc.png","legal_code_url":"https://creativecommons.org/licenses/by-nc/4.0/legalcode"},"status":"public","day":"18","abstract":[{"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. ","lang":"eng"}],"article_processing_charge":"No","title":"Data for \"Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes\"","author":[{"first_name":"Lea Marie","last_name":"Becker","id":"36336939-eb97-11eb-a6c2-c83f1214ca79","orcid":"0000-0002-6401-5151","full_name":"Becker, Lea Marie"},{"orcid":"0000-0002-9350-7606","id":"7B541462-FAF6-11E9-A490-E8DFE5697425","full_name":"Schanda, Paul","first_name":"Paul","last_name":"Schanda"}],"user_id":"68b8ca59-c5b3-11ee-8790-cd641c68093d","related_material":{"record":[{"status":"public","relation":"later_version","id":"21145"},{"relation":"used_in_publication","id":"22105","status":"public"}]},"acknowledged_ssus":[{"_id":"NMR"},{"_id":"LifeSc"}],"file":[{"date_created":"2025-11-13T09:38:35Z","file_name":"Research_Data.zip","content_type":"application/zip","creator":"lbecker","file_id":"20643","access_level":"open_access","checksum":"a73a0550c644957e7f62241e239d3a1d","relation":"main_file","date_updated":"2026-02-17T10:16:57Z","file_size":1806589513},{"date_created":"2025-11-17T11:54:17Z","content_type":"application/pdf","file_name":"README.pdf","creator":"lbecker","file_id":"20652","access_level":"open_access","relation":"table_of_contents","checksum":"7176b257f753c213a0460ee06f802363","date_updated":"2026-02-17T10:16:57Z","file_size":191376}],"corr_author":"1","ddc":["572"],"has_accepted_license":"1","contributor":[{"last_name":"Fu","contributor_type":"researcher","first_name":"Haohao "},{"id":"71cda2f3-e604-11ee-a1df-da10587eda3f","first_name":"Benjamin","contributor_type":"researcher","last_name":"Tatman"},{"last_name":"Dreydoppel","contributor_type":"researcher","first_name":"Matthias"},{"contributor_type":"researcher","last_name":"Kapitonova","first_name":"Anna","id":"9fb2a840-89e1-11ee-a8b7-cc5c7ba62471"},{"first_name":"Daniel","contributor_type":"researcher","last_name":"Balazs","id":"302BADF6-85FC-11EA-9E3B-B9493DDC885E","orcid":"0000-0001-7597-043X"},{"first_name":"Ulrich","contributor_type":"researcher","last_name":"Weininger"},{"first_name":"Sylvain","last_name":"Engilberge","contributor_type":"researcher"},{"first_name":"Christophe","last_name":"Chipot","contributor_type":"researcher"}],"date_created":"2025-11-13T09:29:58Z","year":"2025","doi":"10.15479/AT-ISTA-20641"},{"related_material":{"record":[{"id":"18293","relation":"earlier_version","status":"public"}]},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","author":[{"first_name":"Jakob","last_name":"Glas","id":"d6423cba-dc74-11ea-a0a7-ee61689ff5fb","full_name":"Glas, Jakob"},{"last_name":"Hochfilzer","first_name":"Leonhard","full_name":"Hochfilzer, Leonhard"}],"OA_place":"publisher","volume":391,"title":"On a question of Davenport and diagonal cubic forms over Fq(t)","page":"5485-5533","article_processing_charge":"Yes (via OA deal)","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]."}],"external_id":{"isi":["001376740400001"],"arxiv":["2208.05422"]},"publication_status":"published","dataavailabilitystatement":"Data sharing is not applicable to this article as no datasets were generated or analysed\r\nduring the current study.","doi":"10.1007/s00208-024-03035-z","publication_identifier":{"issn":["0025-5831"],"eissn":["1432-1807"]},"publication":"Mathematische Annalen","das_tickbox":"1","year":"2025","date_created":"2024-12-22T23:01:48Z","researchdata_availability":"no","has_accepted_license":"1","ddc":["510"],"corr_author":"1","supplementarymaterial":"no","quality_controlled":"1","file":[{"success":1,"creator":"dernst","content_type":"application/pdf","file_name":"2025_MathAnnalen_Glas.pdf","date_created":"2025-04-16T09:38:55Z","date_updated":"2025-04-16T09:38:55Z","file_size":650021,"access_level":"open_access","relation":"main_file","checksum":"dcf57a8b01332c36e0cf2b0d1aeecb36","file_id":"19579"}],"_id":"18705","scopus_import":"1","article_type":"original","oa_version":"Published Version","intvolume":"       391","type":"journal_article","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.","month":"04","language":[{"iso":"eng"}],"date_published":"2025-04-01T00:00:00Z","department":[{"_id":"TiBr"}],"publisher":"Springer Nature","arxiv":1,"date_updated":"2026-08-06T10:33:33Z","isi":1,"oa":1,"file_date_updated":"2025-04-16T09:38:55Z","day":"01","status":"public","OA_type":"hybrid","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"citation":{"ieee":"J. Glas and L. Hochfilzer, “On a question of Davenport and diagonal cubic forms over Fq(t),” <i>Mathematische Annalen</i>, vol. 391. Springer Nature, pp. 5485–5533, 2025.","short":"J. Glas, L. Hochfilzer, Mathematische Annalen 391 (2025) 5485–5533.","ista":"Glas J, Hochfilzer L. 2025. On a question of Davenport and diagonal cubic forms over Fq(t). Mathematische Annalen. 391, 5485–5533.","ama":"Glas J, Hochfilzer L. On a question of Davenport and diagonal cubic forms over Fq(t). <i>Mathematische Annalen</i>. 2025;391:5485-5533. doi:<a href=\"https://doi.org/10.1007/s00208-024-03035-z\">10.1007/s00208-024-03035-z</a>","apa":"Glas, J., &#38; Hochfilzer, L. (2025). On a question of Davenport and diagonal cubic forms over Fq(t). <i>Mathematische Annalen</i>. Springer Nature. <a href=\"https://doi.org/10.1007/s00208-024-03035-z\">https://doi.org/10.1007/s00208-024-03035-z</a>","chicago":"Glas, Jakob, and Leonhard Hochfilzer. “On a Question of Davenport and Diagonal Cubic Forms over Fq(T).” <i>Mathematische Annalen</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1007/s00208-024-03035-z\">https://doi.org/10.1007/s00208-024-03035-z</a>.","mla":"Glas, Jakob, and Leonhard Hochfilzer. “On a Question of Davenport and Diagonal Cubic Forms over Fq(T).” <i>Mathematische Annalen</i>, vol. 391, Springer Nature, 2025, pp. 5485–533, doi:<a href=\"https://doi.org/10.1007/s00208-024-03035-z\">10.1007/s00208-024-03035-z</a>."}},{"title":"Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance","external_id":{"isi":["001389959100009"],"pmid":["39747013"]},"publication_status":"published","abstract":[{"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.","lang":"eng"}],"article_processing_charge":"Yes","pmid":1,"OA_place":"publisher","volume":16,"author":[{"last_name":"Wild","first_name":"Romina","full_name":"Wild, Romina"},{"last_name":"Wodaczek","first_name":"Felix","orcid":"0009-0000-1457-795X","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e","full_name":"Wodaczek, Felix"},{"full_name":"Del Tatto, Vittorio","first_name":"Vittorio","last_name":"Del Tatto"},{"last_name":"Cheng","first_name":"Bingqing","full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"},{"last_name":"Laio","first_name":"Alessandro","full_name":"Laio, Alessandro"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","ddc":["570"],"has_accepted_license":"1","file":[{"success":1,"creator":"dernst","date_created":"2025-01-14T06:59:25Z","file_name":"2025_NatureComm_Wild.pdf","content_type":"application/pdf","access_level":"open_access","checksum":"b3d0f3568d9a87c494cf231a5324029a","relation":"main_file","date_updated":"2025-01-14T06:59:25Z","file_size":1216738,"file_id":"18846"}],"quality_controlled":"1","supplementarymaterial":"no","das_tickbox":"1","publication":"Nature Communications","doi":"10.1038/s41467-024-55449-7","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.","publication_identifier":{"eissn":["2041-1723"]},"article_number":"270","researchdata_availability":"yes","date_created":"2025-01-12T23:04:00Z","year":"2025","date_updated":"2026-08-07T09:43:12Z","publisher":"Springer Nature","department":[{"_id":"AnSa"},{"_id":"BiCh"}],"date_published":"2025-01-02T00:00:00Z","month":"01","language":[{"iso":"eng"}],"DOAJ_listed":"1","file_date_updated":"2025-01-14T06:59:25Z","oa":1,"isi":1,"scopus_import":"1","_id":"18820","type":"journal_article","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.).","oa_version":"Published Version","intvolume":"        16","article_type":"original","citation":{"mla":"Wild, Romina, et al. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” <i>Nature Communications</i>, vol. 16, 270, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1038/s41467-024-55449-7\">10.1038/s41467-024-55449-7</a>.","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.” <i>Nature Communications</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1038/s41467-024-55449-7\">https://doi.org/10.1038/s41467-024-55449-7</a>.","apa":"Wild, R., Wodaczek, F., Del Tatto, V., Cheng, B., &#38; Laio, A. (2025). Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-024-55449-7\">https://doi.org/10.1038/s41467-024-55449-7</a>","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.","ama":"Wild R, Wodaczek F, Del Tatto V, Cheng B, Laio A. Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. <i>Nature Communications</i>. 2025;16. doi:<a href=\"https://doi.org/10.1038/s41467-024-55449-7\">10.1038/s41467-024-55449-7</a>","short":"R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, A. Laio, Nature Communications 16 (2025).","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,” <i>Nature Communications</i>, vol. 16. Springer Nature, 2025."},"day":"02","status":"public","tmp":{"short":"CC BY-NC-ND (4.0)","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","image":"/images/cc_by_nc_nd.png"},"OA_type":"gold"},{"day":"10","status":"public","OA_type":"green","citation":{"mla":"Kim, Dongjin, et al. “A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials.” <i>Journal of Chemical Theory and Computation</i>, vol. 21, no. 24, American Chemical Society, 2025, pp. 12709–24, doi:<a href=\"https://doi.org/10.1021/acs.jctc.5c01400\">10.1021/acs.jctc.5c01400</a>.","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.” <i>Journal of Chemical Theory and Computation</i>. American Chemical Society, 2025. <a href=\"https://doi.org/10.1021/acs.jctc.5c01400\">https://doi.org/10.1021/acs.jctc.5c01400</a>.","apa":"Kim, D., Wang, X., Vargas, S., Zhong, P., King, D. S., Inizan, T. J., &#38; Cheng, B. (2025). A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. <i>Journal of Chemical Theory and Computation</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jctc.5c01400\">https://doi.org/10.1021/acs.jctc.5c01400</a>","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.","ama":"Kim D, Wang X, Vargas S, et al. A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. <i>Journal of Chemical Theory and Computation</i>. 2025;21(24):12709-12724. doi:<a href=\"https://doi.org/10.1021/acs.jctc.5c01400\">10.1021/acs.jctc.5c01400</a>","ieee":"D. Kim <i>et al.</i>, “A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials,” <i>Journal of Chemical Theory and Computation</i>, vol. 21, no. 24. American Chemical Society, pp. 12709–12724, 2025.","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."},"_id":"20926","scopus_import":"1","article_type":"original","intvolume":"        21","oa_version":"Preprint","type":"journal_article","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.","language":[{"iso":"eng"}],"month":"12","date_published":"2025-12-10T00:00:00Z","arxiv":1,"publisher":"American Chemical Society","department":[{"_id":"GradSch"},{"_id":"BiCh"}],"date_updated":"2026-08-07T09:35:25Z","oa":1,"issue":"24","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.","publication_identifier":{"issn":["1549-9618"],"eissn":["1549-9626"]},"doi":"10.1021/acs.jctc.5c01400","publication":"Journal of Chemical Theory and Computation","das_tickbox":"1","year":"2025","date_created":"2026-01-04T23:01:33Z","researchdata_availability":"no","main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2507.14302","open_access":"1"}],"corr_author":"1","supplementarymaterial":"no","quality_controlled":"1","pmid":1,"author":[{"last_name":"Kim","first_name":"Dongjin","full_name":"Kim, Dongjin"},{"first_name":"Xiaoyu","last_name":"Wang","id":"8dff9c62-32b0-11ee-9fa8-fc73025e10f3","full_name":"Wang, Xiaoyu"},{"full_name":"Vargas, Santiago","first_name":"Santiago","last_name":"Vargas"},{"full_name":"Zhong, Peichen","first_name":"Peichen","last_name":"Zhong"},{"full_name":"King, Daniel S.","first_name":"Daniel S.","last_name":"King"},{"last_name":"Inizan","first_name":"Theo Jaffrelot","full_name":"Inizan, Theo Jaffrelot"},{"first_name":"Bingqing","last_name":"Cheng","full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","OA_place":"repository","volume":21,"title":"A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials","page":"12709-12724","article_processing_charge":"No","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."}],"external_id":{"pmid":["41368735 "],"arxiv":["2507.14302"]},"publication_status":"published"},{"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"OA_type":"gold","day":"29","status":"public","citation":{"short":"P. Zhong, D. Kim, D.S. King, B. Cheng, Npj Computational Materials 11 (2025).","ieee":"P. Zhong, D. Kim, D. S. King, and B. Cheng, “Machine learning interatomic potential can infer electrical response,” <i>npj Computational Materials</i>, vol. 11. Springer Nature, 2025.","ama":"Zhong P, Kim D, King DS, Cheng B. Machine learning interatomic potential can infer electrical response. <i>npj Computational Materials</i>. 2025;11. doi:<a href=\"https://doi.org/10.1038/s41524-025-01911-z\">10.1038/s41524-025-01911-z</a>","ista":"Zhong P, Kim D, King DS, Cheng B. 2025. Machine learning interatomic potential can infer electrical response. npj Computational Materials. 11, 384.","apa":"Zhong, P., Kim, D., King, D. S., &#38; Cheng, B. (2025). Machine learning interatomic potential can infer electrical response. <i>Npj Computational Materials</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41524-025-01911-z\">https://doi.org/10.1038/s41524-025-01911-z</a>","chicago":"Zhong, Peichen, Dongjin Kim, Daniel S. King, and Bingqing Cheng. “Machine Learning Interatomic Potential Can Infer Electrical Response.” <i>Npj Computational Materials</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1038/s41524-025-01911-z\">https://doi.org/10.1038/s41524-025-01911-z</a>.","mla":"Zhong, Peichen, et al. “Machine Learning Interatomic Potential Can Infer Electrical Response.” <i>Npj Computational Materials</i>, vol. 11, 384, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1038/s41524-025-01911-z\">10.1038/s41524-025-01911-z</a>."},"PlanS_conform":"1","type":"journal_article","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.","oa_version":"Published Version","intvolume":"        11","article_type":"original","scopus_import":"1","_id":"20990","file_date_updated":"2026-01-20T07:22:04Z","oa":1,"date_updated":"2026-08-07T09:38:09Z","publisher":"Springer Nature","department":[{"_id":"BiCh"}],"date_published":"2025-12-29T00:00:00Z","month":"12","language":[{"iso":"eng"}],"article_number":"384","researchdata_availability":"yes","date_created":"2026-01-15T12:17:07Z","year":"2025","das_tickbox":"1","publication":"npj Computational Materials","publication_identifier":{"eissn":["2057-3960"]},"dataavailabilitystatement":"The training sets, training scripts, BEC inference scripts, and trained CACE potentials are available at https://github.com/BingqingCheng/LES-BEC.","doi":"10.1038/s41524-025-01911-z","quality_controlled":"1","file":[{"date_created":"2026-01-20T07:22:04Z","content_type":"application/pdf","file_name":"2025_npj_Zhong.pdf","success":1,"creator":"dernst","file_id":"21005","access_level":"open_access","checksum":"cc999804ba3bfed809ae46c73869e4e3","relation":"main_file","date_updated":"2026-01-20T07:22:04Z","file_size":2686255}],"supplementarymaterial":"no","corr_author":"1","ddc":["540"],"has_accepted_license":"1","OA_place":"publisher","volume":11,"author":[{"full_name":"Zhong, Peichen","last_name":"Zhong","first_name":"Peichen"},{"first_name":"Dongjin","last_name":"Kim","full_name":"Kim, Dongjin"},{"first_name":"Daniel S.","last_name":"King","full_name":"King, Daniel S."},{"first_name":"Bingqing","last_name":"Cheng","full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","publication_status":"published","abstract":[{"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.","lang":"eng"}],"article_processing_charge":"Yes","title":"Machine learning interatomic potential can infer electrical response"},{"project":[{"call_identifier":"H2020","name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","grant_number":"101034413"}],"PlanS_conform":"1","citation":{"ama":"Zeng Z, Fan Z, Simoncelli M, et al. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. <i>Proceedings of the National Academy of Sciences</i>. 2025;122(41):e2415664122. doi:<a href=\"https://doi.org/10.1073/pnas.2415664122\">10.1073/pnas.2415664122</a>","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.","ieee":"Z. Zeng <i>et al.</i>, “Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3,” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 41. National Academy of Sciences, p. e2415664122, 2025.","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.","mla":"Zeng, Zezhu, et al. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 41, National Academy of Sciences, 2025, p. e2415664122, doi:<a href=\"https://doi.org/10.1073/pnas.2415664122\">10.1073/pnas.2415664122</a>.","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.” <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences, 2025. <a href=\"https://doi.org/10.1073/pnas.2415664122\">https://doi.org/10.1073/pnas.2415664122</a>.","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. <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences. <a href=\"https://doi.org/10.1073/pnas.2415664122\">https://doi.org/10.1073/pnas.2415664122</a>"},"OA_type":"hybrid","ec_funded":1,"tmp":{"short":"CC BY-NC-ND (4.0)","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","image":"/images/cc_by_nc_nd.png"},"status":"public","day":"14","oa":1,"file_date_updated":"2025-10-21T10:02:15Z","isi":1,"department":[{"_id":"BiCh"}],"publisher":"National Academy of Sciences","date_updated":"2026-08-07T10:11:03Z","language":[{"iso":"eng"}],"month":"10","date_published":"2025-10-14T00:00:00Z","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.","type":"journal_article","article_type":"original","intvolume":"       122","oa_version":"Published Version","_id":"20492","scopus_import":"1","quality_controlled":"1","file":[{"file_id":"20513","relation":"main_file","checksum":"3f9cd0d67ffe9110fb238407671584b7","access_level":"open_access","date_updated":"2025-10-21T10:02:15Z","file_size":12244843,"date_created":"2025-10-21T10:02:15Z","file_name":"2025_PNAS_Zeng.pdf","content_type":"application/pdf","creator":"dernst","success":1}],"corr_author":"1","supplementarymaterial":"no","ddc":["540"],"has_accepted_license":"1","researchdata_availability":"no","year":"2025","date_created":"2025-10-19T22:01:31Z","publication":"Proceedings of the National Academy of Sciences","das_tickbox":"1","issue":"41","publication_identifier":{"eissn":["1091-6490"]},"doi":"10.1073/pnas.2415664122","dataavailabilitystatement":"Primitive Data Types have been deposited in GitHub (Cs3Bi2I6Cl3_heat_conductivity) (https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity) (74).","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."}],"external_id":{"pmid":["41052324"],"isi":["001600415200001"]},"publication_status":"published","page":"e2415664122","article_processing_charge":"No","title":"Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3","volume":122,"OA_place":"publisher","author":[{"first_name":"Zezhu","last_name":"Zeng","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","orcid":"0000-0001-5126-4928","full_name":"Zeng, Zezhu"},{"full_name":"Fan, Zheyong","first_name":"Zheyong","last_name":"Fan"},{"full_name":"Simoncelli, Michele","last_name":"Simoncelli","first_name":"Michele"},{"last_name":"Chen","first_name":"Chen","full_name":"Chen, Chen"},{"full_name":"Liang, Ting","last_name":"Liang","first_name":"Ting"},{"full_name":"Chen, Yue","last_name":"Chen","first_name":"Yue"},{"last_name":"Thornton","first_name":"Geoff","full_name":"Thornton, Geoff"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","full_name":"Cheng, Bingqing","first_name":"Bingqing","last_name":"Cheng"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","related_material":{"link":[{"relation":"software","url":"https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity"}]},"pmid":1,"acknowledged_ssus":[{"_id":"ScienComp"}]},{"acknowledged_ssus":[{"_id":"ScienComp"}],"related_material":{"link":[{"url":"https://github.com/ZengZezhu/heat-conductivity-a-HfO2","relation":"software"}]},"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","author":[{"full_name":"Zeng, Zezhu","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","orcid":"0000-0001-5126-4928","last_name":"Zeng","first_name":"Zezhu"},{"full_name":"Liang, Xia","first_name":"Xia","last_name":"Liang"},{"full_name":"Fan, Zheyong","first_name":"Zheyong","last_name":"Fan"},{"full_name":"Chen, Yue","first_name":"Yue","last_name":"Chen"},{"full_name":"Simoncelli, Michele","first_name":"Michele","last_name":"Simoncelli"},{"full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","first_name":"Bingqing","last_name":"Cheng"}],"OA_place":"publisher","title":"Thermal transport of amorphous hafnia across the glass transition","page":"2695-2701","article_processing_charge":"Yes (in subscription journal)","abstract":[{"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.","lang":"eng"}],"publication_status":"published","external_id":{"isi":["001520226300001"]},"doi":"10.1021/acsmaterialslett.5c00263","dataavailabilitystatement":"All necessary source data files generated for this study are available in the GitHub repository https://github.com/ZengZezhu/heat-conductivity-a-HfO2.","publication_identifier":{"eissn":["2639-4979"]},"publication":"ACS Materials Letters","das_tickbox":"1","year":"2025","date_created":"2025-07-13T22:01:24Z","researchdata_availability":"no","has_accepted_license":"1","ddc":["530"],"corr_author":"1","supplementarymaterial":"no","quality_controlled":"1","file":[{"content_type":"application/pdf","file_name":"2025_ACSMaterialsLetters_Zeng.pdf","date_created":"2025-12-30T09:13:06Z","success":1,"creator":"dernst","file_id":"20903","date_updated":"2025-12-30T09:13:06Z","file_size":2402059,"access_level":"open_access","relation":"main_file","checksum":"d61e63439ddeaef29e9a2ee0f65c4ec1"}],"_id":"20011","scopus_import":"1","article_type":"original","oa_version":"Published Version","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.","type":"journal_article","language":[{"iso":"eng"}],"month":"06","date_published":"2025-06-30T00:00:00Z","publisher":"American Chemical Society","department":[{"_id":"BiCh"}],"date_updated":"2026-08-07T10:06:48Z","isi":1,"oa":1,"file_date_updated":"2025-12-30T09:13:06Z","day":"30","status":"public","OA_type":"hybrid","ec_funded":1,"tmp":{"short":"CC BY-NC-ND (4.0)","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","image":"/images/cc_by_nc_nd.png"},"citation":{"short":"Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, B. Cheng, ACS Materials Letters (2025) 2695–2701.","ieee":"Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, and B. Cheng, “Thermal transport of amorphous hafnia across the glass transition,” <i>ACS Materials Letters</i>. American Chemical Society, pp. 2695–2701, 2025.","ama":"Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. Thermal transport of amorphous hafnia across the glass transition. <i>ACS Materials Letters</i>. 2025:2695-2701. doi:<a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">10.1021/acsmaterialslett.5c00263</a>","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.","chicago":"Zeng, Zezhu, Xia Liang, Zheyong Fan, Yue Chen, Michele Simoncelli, and Bingqing Cheng. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” <i>ACS Materials Letters</i>. American Chemical Society, 2025. <a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">https://doi.org/10.1021/acsmaterialslett.5c00263</a>.","apa":"Zeng, Z., Liang, X., Fan, Z., Chen, Y., Simoncelli, M., &#38; Cheng, B. (2025). Thermal transport of amorphous hafnia across the glass transition. <i>ACS Materials Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">https://doi.org/10.1021/acsmaterialslett.5c00263</a>","mla":"Zeng, Zezhu, et al. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” <i>ACS Materials Letters</i>, American Chemical Society, 2025, pp. 2695–701, doi:<a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">10.1021/acsmaterialslett.5c00263</a>."},"project":[{"name":"IST-BRIDGE: International postdoctoral program","call_identifier":"H2020","grant_number":"101034413","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c"}]},{"scopus_import":"1","_id":"19495","acknowledgement":"B. C. thanks David Limmer for providing the water slab dataset, and Carolin Faller for the NaCl dataset.","type":"journal_article","intvolume":"        11","oa_version":"Published Version","article_type":"original","date_updated":"2026-08-07T10:04:17Z","arxiv":1,"publisher":"Springer Nature","department":[{"_id":"BiCh"}],"date_published":"2025-03-26T00:00:00Z","language":[{"iso":"eng"}],"month":"03","file_date_updated":"2025-04-08T09:34:58Z","DOAJ_listed":"1","oa":1,"isi":1,"day":"26","status":"public","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"OA_type":"gold","citation":{"chicago":"Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range Interactions.” <i>Npj Computational Materials</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1038/s41524-025-01577-7\">https://doi.org/10.1038/s41524-025-01577-7</a>.","apa":"Cheng, B. (2025). Latent Ewald summation for machine learning of long-range interactions. <i>Npj Computational Materials</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41524-025-01577-7\">https://doi.org/10.1038/s41524-025-01577-7</a>","mla":"Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range Interactions.” <i>Npj Computational Materials</i>, vol. 11, 80, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1038/s41524-025-01577-7\">10.1038/s41524-025-01577-7</a>.","ieee":"B. Cheng, “Latent Ewald summation for machine learning of long-range interactions,” <i>npj Computational Materials</i>, vol. 11. Springer Nature, 2025.","short":"B. Cheng, Npj Computational Materials 11 (2025).","ama":"Cheng B. Latent Ewald summation for machine learning of long-range interactions. <i>npj Computational Materials</i>. 2025;11. doi:<a href=\"https://doi.org/10.1038/s41524-025-01577-7\">10.1038/s41524-025-01577-7</a>","ista":"Cheng B. 2025. Latent Ewald summation for machine learning of long-range interactions. npj Computational Materials. 11, 80."},"OA_place":"publisher","volume":11,"author":[{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","full_name":"Cheng, Bingqing","last_name":"Cheng","first_name":"Bingqing"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","title":"Latent Ewald summation for machine learning of long-range interactions","external_id":{"arxiv":["2408.15165"],"isi":["001453622900002"]},"publication_status":"published","abstract":[{"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.","lang":"eng"}],"article_processing_charge":"Yes","das_tickbox":"1","publication":"npj Computational Materials","publication_identifier":{"eissn":["2057-3960"]},"doi":"10.1038/s41524-025-01577-7","dataavailabilitystatement":"The training scripts, trained CACE potentials, and MD input files are available at https://github.com/BingqingCheng/cace-lr-fit.","article_number":"80","researchdata_availability":"unclear","date_created":"2025-04-06T22:01:32Z","year":"2025","ddc":["000"],"has_accepted_license":"1","file":[{"access_level":"open_access","checksum":"cc99b7407a12139d9b2d8457961935ae","relation":"main_file","date_updated":"2025-04-08T09:34:58Z","file_size":1608315,"file_id":"19528","success":1,"creator":"dernst","date_created":"2025-04-08T09:34:58Z","file_name":"2025_npjCompMaterials_Cheng.pdf","content_type":"application/pdf"}],"quality_controlled":"1","supplementarymaterial":"no","corr_author":"1"},{"oa":1,"file_date_updated":"2025-12-01T08:41:32Z","month":"12","language":[{"iso":"eng"}],"date_published":"2025-12-02T00:00:00Z","publisher":"National Academy of Sciences","department":[{"_id":"BiCh"}],"date_updated":"2026-08-07T10:27:53Z","article_type":"original","oa_version":"Published Version","intvolume":"       122","type":"journal_article","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.","_id":"20702","scopus_import":"1","citation":{"mla":"King, Daniel S., et al. “Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals.” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 48, e2510235122, National Academy of Sciences, 2025, doi:<a href=\"https://doi.org/10.1073/pnas.2510235122\">10.1073/pnas.2510235122</a>.","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.” <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences, 2025. <a href=\"https://doi.org/10.1073/pnas.2510235122\">https://doi.org/10.1073/pnas.2510235122</a>.","apa":"King, D. S., Grzenda, D., Zhu, R., Hudson, N., Foster, I., Cheng, B., &#38; Gagliardi, L. (2025). Cartesian equivariant representations for learning and understanding molecular orbitals. <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences. <a href=\"https://doi.org/10.1073/pnas.2510235122\">https://doi.org/10.1073/pnas.2510235122</a>","ama":"King DS, Grzenda D, Zhu R, et al. Cartesian equivariant representations for learning and understanding molecular orbitals. <i>Proceedings of the National Academy of Sciences</i>. 2025;122(48). doi:<a href=\"https://doi.org/10.1073/pnas.2510235122\">10.1073/pnas.2510235122</a>","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.","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).","ieee":"D. S. King <i>et al.</i>, “Cartesian equivariant representations for learning and understanding molecular orbitals,” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 48. National Academy of Sciences, 2025."},"OA_type":"hybrid","tmp":{"short":"CC BY-NC-ND (4.0)","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","image":"/images/cc_by_nc_nd.png"},"status":"public","day":"02","article_processing_charge":"Yes (in subscription journal)","abstract":[{"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.","lang":"eng"}],"external_id":{"pmid":["41269783"]},"publication_status":"published","title":"Cartesian equivariant representations for learning and understanding molecular orbitals","author":[{"full_name":"King, Daniel S.","last_name":"King","first_name":"Daniel S."},{"full_name":"Grzenda, Daniel","last_name":"Grzenda","first_name":"Daniel"},{"full_name":"Zhu, Ray","first_name":"Ray","last_name":"Zhu"},{"last_name":"Hudson","first_name":"Nathaniel","full_name":"Hudson, Nathaniel"},{"full_name":"Foster, Ian","first_name":"Ian","last_name":"Foster"},{"first_name":"Bingqing","last_name":"Cheng","orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing"},{"full_name":"Gagliardi, Laura","first_name":"Laura","last_name":"Gagliardi"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","OA_place":"publisher","volume":122,"related_material":{"link":[{"url":"https://github.com/GagliardiGroup/CEONet ","relation":"software"}]},"pmid":1,"corr_author":"1","supplementarymaterial":"no","file":[{"date_updated":"2025-12-01T08:41:32Z","file_size":27607870,"checksum":"58051539a884c7a97306fd3afdb539ac","relation":"main_file","access_level":"open_access","file_id":"20719","creator":"dernst","success":1,"content_type":"application/pdf","file_name":"2025_PNAS_King.pdf","date_created":"2025-12-01T08:41:32Z"}],"quality_controlled":"1","has_accepted_license":"1","ddc":["540"],"year":"2025","date_created":"2025-11-30T23:02:06Z","researchdata_availability":"no","article_number":"e2510235122","issue":"48","publication_identifier":{"eissn":["1091-6490"]},"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).","doi":"10.1073/pnas.2510235122","publication":"Proceedings of the National Academy of Sciences","das_tickbox":"1"},{"author":[{"id":"6e5644c0-c180-11ed-a2da-facc4c9f4f09","full_name":"Tuo, Ping","last_name":"Tuo","first_name":"Ping"},{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","orcid":"0000-0001-5126-4928","full_name":"Zeng, Zezhu","last_name":"Zeng","first_name":"Zezhu"},{"orcid":"0000-0001-5337-5875","id":"4d0a9064-1ff6-11ee-9fa6-ec046c604785","full_name":"Chen, Jiale","last_name":"Chen","first_name":"Jiale"},{"full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","first_name":"Bingqing","last_name":"Cheng"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","volume":21,"acknowledged_ssus":[{"_id":"ScienComp"}],"related_material":{"link":[{"url":"https://github.com/tuoping/alchemicalFES","relation":"software"}]},"pmid":1,"page":"11427-11435","article_processing_charge":"No","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."}],"publication_status":"published","external_id":{"isi":["001605927900001"],"pmid":["41172130"]},"title":"Scalable multitemperature free energy sampling of classical Ising spin states","year":"2025","date_created":"2025-11-30T23:02:06Z","researchdata_availability":"no","issue":"22","publication_identifier":{"eissn":["1549-9626"],"issn":["1549-9618"]},"doi":"10.1021/acs.jctc.5c01248","publication":"Journal of Chemical Theory and Computation","das_tickbox":"0","corr_author":"1","supplementarymaterial":"no","quality_controlled":"1","article_type":"original","oa_version":"None","intvolume":"        21","type":"journal_article","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.","_id":"20704","scopus_import":"1","isi":1,"language":[{"iso":"eng"}],"month":"10","date_published":"2025-10-31T00:00:00Z","publisher":"American Chemical Society","department":[{"_id":"BiCh"},{"_id":"DaAl"}],"date_updated":"2026-08-07T10:29:06Z","ec_funded":1,"OA_type":"closed access","day":"31","status":"public","citation":{"ama":"Tuo P, Zeng Z, Chen J, Cheng B. Scalable multitemperature free energy sampling of classical Ising spin states. <i>Journal of Chemical Theory and Computation</i>. 2025;21(22):11427-11435. doi:<a href=\"https://doi.org/10.1021/acs.jctc.5c01248\">10.1021/acs.jctc.5c01248</a>","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.","ieee":"P. Tuo, Z. Zeng, J. Chen, and B. Cheng, “Scalable multitemperature free energy sampling of classical Ising spin states,” <i>Journal of Chemical Theory and Computation</i>, vol. 21, no. 22. American Chemical Society, pp. 11427–11435, 2025.","short":"P. Tuo, Z. Zeng, J. Chen, B. Cheng, Journal of Chemical Theory and Computation 21 (2025) 11427–11435.","mla":"Tuo, Ping, et al. “Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States.” <i>Journal of Chemical Theory and Computation</i>, vol. 21, no. 22, American Chemical Society, 2025, pp. 11427–35, doi:<a href=\"https://doi.org/10.1021/acs.jctc.5c01248\">10.1021/acs.jctc.5c01248</a>.","apa":"Tuo, P., Zeng, Z., Chen, J., &#38; Cheng, B. (2025). Scalable multitemperature free energy sampling of classical Ising spin states. <i>Journal of Chemical Theory and Computation</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jctc.5c01248\">https://doi.org/10.1021/acs.jctc.5c01248</a>","chicago":"Tuo, Ping, Zezhu Zeng, Jiale Chen, and Bingqing Cheng. “Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States.” <i>Journal of Chemical Theory and Computation</i>. American Chemical Society, 2025. <a href=\"https://doi.org/10.1021/acs.jctc.5c01248\">https://doi.org/10.1021/acs.jctc.5c01248</a>."},"project":[{"call_identifier":"H2020","name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","grant_number":"101034413"}]},{"OA_place":"publisher","user_id":"8b945eb4-e2f2-11eb-945a-df72226e66a9","author":[{"first_name":"Natalia","last_name":"Ruzickova","id":"D2761128-D73D-11E9-A1BF-BA0DE6697425","full_name":"Ruzickova, Natalia"}],"related_material":{"record":[{"status":"public","id":"18525","relation":"part_of_dissertation"}]},"acknowledged_ssus":[{"_id":"ScienComp"},{"_id":"E-Lib"}],"publication_status":"published","article_processing_charge":"No","page":"156","doi_confirm":"1","supervisor":[{"first_name":"Gašper","last_name":"Tkačik","id":"3D494DCA-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-6699-1455","full_name":"Tkačik, Gašper"}],"keyword":["gene regulation","networks","omnigenic model","pancreas","collective behaviour"],"title":"Effect propagation in biological networks","degree_awarded":"PhD","date_created":"2025-09-15T17:04:48Z","year":"2025","publication_identifier":{"isbn":["978-3-99078-066-4"],"issn":["2663-337X"]},"doi":"10.15479/AT-ISTA-20357","file":[{"file_id":"22661","access_level":"closed","checksum":"0582508d439b233497384f83a8307398","relation":"source_file","date_updated":"2026-08-07T10:57:05Z","file_size":56464803,"date_created":"2026-08-07T10:57:05Z","file_name":"2025_Ruzickova_Natalia_Thesis.zip","content_type":"application/x-zip-compressed","creator":"cchlebak"},{"creator":"cchlebak","content_type":"application/pdf","file_name":"2025_Ruzickova_Natalia_Thesis.pdf","date_created":"2026-08-07T10:57:34Z","file_size":30634378,"date_updated":"2026-08-07T10:57:34Z","embargo_to":"open_access","access_level":"closed","checksum":"b722289fd550abede63adc27b9c61784","relation":"main_file","file_id":"22662","embargo":"2026-09-15"}],"corr_author":"1","ddc":["570","530"],"has_accepted_license":"1","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","type":"dissertation","oa_version":"Published Version","_id":"20357","file_date_updated":"2026-08-07T10:57:34Z","date_updated":"2026-08-10T07:47:56Z","publisher":"Institute of Science and Technology Austria","department":[{"_id":"GradSch"},{"_id":"GaTk"}],"date_published":"2025-09-15T00:00:00Z","language":[{"iso":"eng"}],"month":"09","day":"15","status":"public","alternative_title":["ISTA Thesis"],"project":[{"_id":"7bec9174-9f16-11ee-852c-ded9fe5f810e","name":"Collective behaviour of cells in pancreatic Islets of Langerhans"}],"citation":{"short":"N. Ruzickova, Effect Propagation in Biological Networks, Institute of Science and Technology Austria, 2025.","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.","ama":"Ruzickova N. Effect propagation in biological networks. 2025. doi:<a href=\"https://doi.org/10.15479/AT-ISTA-20357\">10.15479/AT-ISTA-20357</a>","chicago":"Ruzickova, Natalia. “Effect Propagation in Biological Networks.” Institute of Science and Technology Austria, 2025. <a href=\"https://doi.org/10.15479/AT-ISTA-20357\">https://doi.org/10.15479/AT-ISTA-20357</a>.","apa":"Ruzickova, N. (2025). <i>Effect propagation in biological networks</i>. Institute of Science and Technology Austria. <a href=\"https://doi.org/10.15479/AT-ISTA-20357\">https://doi.org/10.15479/AT-ISTA-20357</a>","mla":"Ruzickova, Natalia. <i>Effect Propagation in Biological Networks</i>. Institute of Science and Technology Austria, 2025, doi:<a href=\"https://doi.org/10.15479/AT-ISTA-20357\">10.15479/AT-ISTA-20357</a>."}},{"scopus_import":"1","_id":"19593","oa_version":"Published Version","intvolume":"        22","article_type":"original","type":"journal_article","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.).","date_published":"2025-04-03T00:00:00Z","language":[{"iso":"eng"}],"month":"04","date_updated":"2026-08-12T08:45:16Z","publisher":"Springer Nature","department":[{"_id":"SaSi"}],"isi":1,"DOAJ_listed":"1","file_date_updated":"2025-04-22T09:46:27Z","oa":1,"day":"03","status":"public","tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)"},"OA_type":"gold","citation":{"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,” <i>Journal of Neuroinflammation</i>, vol. 22, no. 1. Springer Nature, 2025.","short":"V. Schmied, M. Korkut, A. Venturino, J.P. Maya-Arteaga, S. Siegert, Journal of Neuroinflammation 22 (2025).","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. <i>Journal of Neuroinflammation</i>. 2025;22(1). doi:<a href=\"https://doi.org/10.1186/s12974-025-03366-x\">10.1186/s12974-025-03366-x</a>","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.","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.” <i>Journal of Neuroinflammation</i>. Springer Nature, 2025. <a href=\"https://doi.org/10.1186/s12974-025-03366-x\">https://doi.org/10.1186/s12974-025-03366-x</a>.","apa":"Schmied, V., Korkut, M., Venturino, A., Maya-Arteaga, J. P., &#38; Siegert, S. (2025). Microglia determine an immune-challenged environment and facilitate ibuprofen action in human retinal organoids. <i>Journal of Neuroinflammation</i>. Springer Nature. <a href=\"https://doi.org/10.1186/s12974-025-03366-x\">https://doi.org/10.1186/s12974-025-03366-x</a>","mla":"Schmied, Verena, et al. “Microglia Determine an Immune-Challenged Environment and Facilitate Ibuprofen Action in Human Retinal Organoids.” <i>Journal of Neuroinflammation</i>, vol. 22, no. 1, 98, Springer Nature, 2025, doi:<a href=\"https://doi.org/10.1186/s12974-025-03366-x\">10.1186/s12974-025-03366-x</a>."},"PlanS_conform":"1","project":[{"grant_number":"SC19-017","_id":"9B99D380-BA93-11EA-9121-9846C619BF3A","name":"How human microglia shape developing neurons during health and inflammation"},{"_id":"B67AFEDC-15C9-11EA-A837-991A96BB2854","name":"IST Austria Open Access Fund"}],"acknowledged_ssus":[{"_id":"LifeSc"},{"_id":"Bio"}],"pmid":1,"related_material":{"link":[{"description":"News on ISTA website","url":"https://ista.ac.at/en/news/pink-skies/","relation":"press_release"}],"record":[{"status":"public","relation":"dissertation_contains","id":"20074"}]},"author":[{"id":"32B7C918-F248-11E8-B48F-1D18A9856A87","full_name":"Hübschmann, Verena","last_name":"Hübschmann","first_name":"Verena"},{"id":"4B51CE74-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0003-4309-2251","full_name":"Korkut, Medina","last_name":"Korkut","first_name":"Medina"},{"full_name":"Venturino, Alessandro","orcid":"0000-0003-2356-9403","id":"41CB84B2-F248-11E8-B48F-1D18A9856A87","last_name":"Venturino","first_name":"Alessandro"},{"id":"c815d433-1f5d-11f0-a875-dad18b1e5924","full_name":"Maya-Arteaga, Juan Pablo","first_name":"Juan Pablo","last_name":"Maya-Arteaga"},{"last_name":"Siegert","first_name":"Sandra","full_name":"Siegert, Sandra","id":"36ACD32E-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-8635-0877"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","OA_place":"publisher","volume":22,"title":"Microglia determine an immune-challenged environment and facilitate ibuprofen action in human retinal organoids","article_processing_charge":"Yes","external_id":{"isi":["001459311800002"],"pmid":["40181459"]},"publication_status":"published","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."}],"doi":"10.1186/s12974-025-03366-x","publication_identifier":{"eissn":["1742-2094"]},"issue":"1","APC_amount":"3948 EUR","publication":"Journal of Neuroinflammation","date_created":"2025-04-20T22:01:28Z","year":"2025","article_number":"98","has_accepted_license":"1","ddc":["570"],"corr_author":"1","quality_controlled":"1","file":[{"creator":"dernst","success":1,"date_created":"2025-04-22T09:46:27Z","content_type":"application/pdf","file_name":"2025_JourNeuroinflammation_Schmied.pdf","checksum":"dcc355c21ab713e45fda5c61b5fa5299","relation":"main_file","access_level":"open_access","date_updated":"2025-04-22T09:46:27Z","file_size":4482167,"file_id":"19607"}]}]