{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,6]],"date-time":"2026-03-06T20:42:45Z","timestamp":1772829765775,"version":"3.50.1"},"reference-count":37,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T00:00:00Z","timestamp":1747612800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T00:00:00Z","timestamp":1747612800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"DOI":"10.1186\/s13321-025-01026-z","type":"journal-article","created":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T14:07:13Z","timestamp":1747663633000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Advantages of two quantum programming platforms in quantum computing and quantum chemistry"],"prefix":"10.1186","volume":"17","author":[{"given":"Pei-Hua","family":"Wang","sequence":"first","affiliation":[]},{"given":"Wei-Yeh","family":"Wu","sequence":"additional","affiliation":[]},{"given":"Che-Yu","family":"Lee","sequence":"additional","affiliation":[]},{"given":"Jia-Cheng","family":"Hong","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8461-6181","authenticated-orcid":false,"given":"Yufeng Jane","family":"Tseng","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2025,5,19]]},"reference":[{"issue":"7779","key":"1026_CR1","doi-asserted-by":"publisher","first-page":"505","DOI":"10.1038\/s41586-019-1666-5","volume":"574","author":"F Arute","year":"2019","unstructured":"Arute F, Arya K, Babbush R, Bacon D, Bardin JC, Barends R, Biswas R, Boixo S, Brandao FG, Buell DA (2019) Quantum supremacy using a programmable superconducting processor. Nature 574(7779):505\u2013510","journal-title":"Nature"},{"key":"1026_CR2","doi-asserted-by":"publisher","DOI":"10.1017\/CBO9780511979309","volume-title":"Quantum computing since Democritus","author":"S Aaronson","year":"2013","unstructured":"Aaronson S (2013) Quantum computing since Democritus. Cambridge University Press, Cambridge"},{"key":"1026_CR3","volume-title":"Quantum computation and quantum information","author":"MA Nielsen","year":"2010","unstructured":"Nielsen MA, Chuang IL (2010) Quantum computation and quantum information. Cambridge University Press, Cambridge"},{"issue":"6523","key":"1026_CR4","doi-asserted-by":"publisher","first-page":"1460","DOI":"10.1126\/science.abe8770","volume":"370","author":"H-S Zhong","year":"2020","unstructured":"Zhong H-S, Wang H, Deng Y-H, Chen M-C, Peng L-C, Luo Y-H, Qin J, Wu D, Ding X, Hu Y (2020) Quantum computational advantage using photons. Science 370(6523):1460\u20131463","journal-title":"Science"},{"key":"1026_CR5","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1007\/s10559-019-00107-w","volume":"55","author":"M Savchuk","year":"2019","unstructured":"Savchuk M, Fesenko A (2019) Quantum computing: survey and analysis. Cybern Syst Anal 55:10\u201321","journal-title":"Cybern Syst Anal"},{"issue":"6","key":"1026_CR6","doi-asserted-by":"publisher","first-page":"689","DOI":"10.1021\/ar7001045","volume":"41","author":"MJ Ramos","year":"2008","unstructured":"Ramos MJ, Fernandes PA (2008) Computational enzymatic catalysis. Acc Chem Res 41(6):689\u2013698","journal-title":"Acc Chem Res"},{"issue":"3","key":"1026_CR7","doi-asserted-by":"publisher","first-page":"203","DOI":"10.1016\/S0303-2647(99)00004-0","volume":"50","author":"J McFadden","year":"1999","unstructured":"McFadden J, Al-Khalili J (1999) A quantum mechanical model of adaptive mutation. Biosyst 50(3):203\u2013211","journal-title":"Biosyst"},{"issue":"6","key":"1026_CR8","doi-asserted-by":"publisher","first-page":"686","DOI":"10.1016\/j.drudis.2015.01.003","volume":"20","author":"J Mortier","year":"2015","unstructured":"Mortier J, Rakers C, Bermudez M, Murgueitio MS, Riniker S, Wolber G (2015) The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes. Drug Discov Today 20(6):686\u2013702","journal-title":"Drug Discov Today"},{"key":"1026_CR9","unstructured":"Bergholm V, Izaac J, Schuld M, Gogolin C, Ahmed S, Ajith V, Alam MS, Alonso-Linaje G, AkashNarayanan B, Asadi A Pennylane: Automatic differentiation of hybrid quantum-classical computations. arXiv preprint. 2018."},{"key":"1026_CR10","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4842-6522-2","volume-title":"Quantum machine learning with python: using Cirq from google research and IBM Qiskit","author":"S Pattanayak","year":"2021","unstructured":"Pattanayak S (2021) Quantum machine learning with python: using Cirq from google research and IBM Qiskit. Apress Berkeley, California"},{"key":"1026_CR11","unstructured":"Aleksandrowicz G, Alexander T, Barkoutsos P, Bello L, Ben-Haim Y, Bucher D, Cabrera-Hern\u00e1ndez FJ, Carballo-Franquis J, Chen A, Chen C-F Qiskit: An open-source framework for quantum computing. https:\/\/typeset.io\/papers\/qiskit-an-open-source-framework-for-quantum-computing-3jygtnm0rj. Accessed 30 Nov 2023"},{"key":"1026_CR12","unstructured":"Stanwyck S, Bayraktar H, Costa T. cuquantum: Accelerating quantum circuit simulation on GPUs. In: APS March Meeting Abstracts, March 2022. APS Meeting Abstracts. The SAO\/NASA Astrophysics Data System, p Q36.002. 2022"},{"key":"1026_CR13","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4842-7246-6","volume-title":"Introducing microsoft quantum computing for developers using the quantum development kit and Q#","author":"J Hooyberghs","year":"2022","unstructured":"Hooyberghs J (2022) Q# language overview and the quantum simulator. Introducing microsoft quantum computing for developers using the quantum development kit and Q#. Apress, Berkeley"},{"key":"1026_CR14","unstructured":"Abadi M, Barham P, Chen J, Chen Z, Davis A, Dean J, Devin M, Ghemawat S, Irving G, Isard M TensorFlow: a system for Large-Scale machine learning. In: 12th USENIX symposium on operating systems design and implementation (OSDI 16), Savannah, November 2016. USENIX Association. 2016; 265\u2013283."},{"key":"1026_CR15","unstructured":"Paszke A, Gross S, Massa F, Lerer A, Bradbury J, Chanan G, Killeen T, Lin Z, Gimelshein N, Antiga L Pytorch: An imperative style, high-performance deep learning library. In: Advances in neural information processing systems 32. Curran Associates, Inc. 2019"},{"issue":"7944","key":"1026_CR16","doi-asserted-by":"publisher","first-page":"463","DOI":"10.1038\/s41586-022-05437-y","volume":"613","author":"S Hirthe","year":"2023","unstructured":"Hirthe S, Chalopin T, Bourgund D, Bojovi\u0107 P, Bohrdt A, Demler E, Grusdt F, Bloch I, Hilker TA (2023) Magnetically mediated hole pairing in fermionic ladders of ultracold atoms. Nature 613(7944):463\u2013467","journal-title":"Nature"},{"issue":"1","key":"1026_CR17","doi-asserted-by":"publisher","first-page":"153","DOI":"10.1103\/RevModPhys.86.153","volume":"86","author":"IM Georgescu","year":"2014","unstructured":"Georgescu IM, Ashhab S, Nori F (2014) Quantum simulation. Rev Mod Phys 86(1):153","journal-title":"Rev Mod Phys"},{"key":"1026_CR18","doi-asserted-by":"crossref","unstructured":"Hartree DR The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods Mathematical Proceedings of the Cambridge Philosophical Society.1928; 24: 89\u2013110.","DOI":"10.1017\/S0305004100011919"},{"issue":"1","key":"1026_CR19","doi-asserted-by":"publisher","first-page":"631","DOI":"10.1146\/annurev.pc.34.100183.003215","volume":"34","author":"RG Parr","year":"1983","unstructured":"Parr RG (1983) Density functional theory. Annu Rev Phys Chem 34(1):631\u2013656","journal-title":"Annu Rev Phys Chem"},{"key":"1026_CR20","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1002\/9780470125823.ch2","volume":"1","author":"RJ Bartlett","year":"1994","unstructured":"Bartlett RJ, Stanton JF (1994) Applications of post-hartree-fock methods a tutorial. Rev Comput Chem 1:65\u2013169","journal-title":"Rev Comput Chem"},{"issue":"11","key":"1026_CR21","doi-asserted-by":"publisher","DOI":"10.1063\/5.0029536","volume":"154","author":"M Rossmannek","year":"2021","unstructured":"Rossmannek M, Barkoutsos PK, Ollitrault PJ, Tavernelli I (2021) Quantum HF\/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems. J Chem Phys 154(11):114105","journal-title":"J Chem Phys"},{"key":"1026_CR22","doi-asserted-by":"publisher","first-page":"621","DOI":"10.1098\/rspa.1927.0012","volume":"113","author":"PAM Dirac","year":"1927","unstructured":"Dirac PAM (1927) The physical interpretation of the quantum dynamics. Proc R Soc Lond A 113:621\u2013641","journal-title":"Proc R Soc Lond A"},{"issue":"23","key":"1026_CR23","doi-asserted-by":"publisher","first-page":"4229","DOI":"10.1021\/acs.accounts.1c00514","volume":"54","author":"PJ Ollitrault","year":"2021","unstructured":"Ollitrault PJ, Miessen A, Tavernelli I (2021) Molecular quantum dynamics: a quantum computing perspective. Acc Chem Res 54(23):4229\u20134238","journal-title":"Acc Chem Res"},{"issue":"2","key":"1026_CR24","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.122.020504","volume":"122","author":"E Bairey","year":"2019","unstructured":"Bairey E, Arad I, Lindner NH (2019) Learning a local Hamiltonian from local measurements. Phys Rev Lett 122(2):020504","journal-title":"Phys Rev Lett"},{"issue":"11","key":"1026_CR25","doi-asserted-by":"publisher","first-page":"1367","DOI":"10.1038\/s41567-022-01742-5","volume":"18","author":"S Bravyi","year":"2022","unstructured":"Bravyi S, Chowdhury A, Gosset D, Wocjan P (2022) Quantum Hamiltonian complexity in thermal equilibrium. Nat Phys 18(11):1367\u20131370","journal-title":"Nat Phys"},{"key":"1026_CR26","unstructured":"Gupta R, Selvarajan R, Sajjan M, Levine R, Kais S. Hamiltonian learning from time dynamics using variational algorithms. arXiv. Preprint posted online December 28. 2022"},{"key":"1026_CR27","unstructured":"Farhi E, Goldstone J, Gutmann S (2014) A quantum approximate optimization algorithm. arXiv preprint https:\/\/arxiv.org\/abs\/1411.4028"},{"issue":"5\u20136","key":"1026_CR28","doi-asserted-by":"publisher","first-page":"763","DOI":"10.1016\/S0893-6080(03)00087-X","volume":"16","author":"D Anguita","year":"2003","unstructured":"Anguita D, Ridella S, Rivieccio F, Zunino R (2003) Quantum optimization for training support vector machines. Neural Netw 16(5\u20136):763\u2013770","journal-title":"Neural Netw"},{"issue":"13","key":"1026_CR29","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.113.130503","volume":"113","author":"P Rebentrost","year":"2014","unstructured":"Rebentrost P, Mohseni M, Lloyd S (2014) Quantum support vector machine for big data classification. Phys Rev Lett 113(13):130503","journal-title":"Phys Rev Lett"},{"key":"1026_CR30","doi-asserted-by":"crossref","unstructured":"Grover LK. A fast quantum mechanical algorithm for database search. In: Proceedings of the twenty-eighth annual ACM symposium on Theory of computing. 1996; 212\u2013219","DOI":"10.1145\/237814.237866"},{"issue":"1","key":"1026_CR31","doi-asserted-by":"publisher","first-page":"4213","DOI":"10.1038\/ncomms5213","volume":"5","author":"A Peruzzo","year":"2014","unstructured":"Peruzzo A, McClean J, Shadbolt P, Yung M-H, Zhou X-Q, Love PJ, Aspuru-Guzik A, O\u2019brien JL, (2014) A variational eigenvalue solver on a photonic quantum processor. Nat Commun 5(1):4213","journal-title":"Nat Commun"},{"key":"1026_CR32","unstructured":"Farhi E, Goldstone J, Gutmann S, Sipser M (2000) Quantum computation by adiabatic evolution. arXiv preprint https:\/\/arxiv.org\/abs\/quant-ph\/0001106"},{"issue":"8","key":"1026_CR33","doi-asserted-by":"publisher","first-page":"541","DOI":"10.1038\/nphys1309","volume":"5","author":"T Aoki","year":"2009","unstructured":"Aoki T, Takahashi G, Kajiya T, Yoshikawa J-i, Braunstein SL, van Loock P, Furusawa A (2009) Quantum error correction beyond qubits. Nat Phys 5(8):541\u2013546","journal-title":"Nat Phys"},{"key":"1026_CR34","volume-title":"Positioning and power in academic publishing: players, agents and agendas","author":"T Kluyver","year":"2016","unstructured":"Kluyver T, Ragan-Kelley B, P\u00e9rez F, Granger B, Bussonnier M, Frederic J, Kelley K, Hamrick J, Grout J, Corlay S et al (2016) Jupyter Notebooks-a publishing format for reproducible computational workflows. In: Loizides F, Schmidt B (eds) Positioning and power in academic publishing: players, agents and agendas. IOS Press, Amsterdam"},{"key":"1026_CR35","unstructured":"IBM (2024) Quantum Kernel Machine Learning. https:\/\/qiskit-community.github.io\/qiskit-machine-learning\/tutorials\/03_quantum_kernel.html. Accessed 21 Apr 2025."},{"key":"1026_CR36","unstructured":"Schuld M (2024) Kernel-based training of quantum models with scikit-learn. https:\/\/pennylane.ai\/qml\/demos\/tutorial_kernel_based_training. Accessed 21 Apr 2025."},{"issue":"1","key":"1026_CR37","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1038\/s41597-019-0151-1","volume":"6","author":"MC Sorkun","year":"2019","unstructured":"Sorkun MC, Khetan A, Er S (2019) AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds. Scientific Data 6(1):143","journal-title":"Scientific Data"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-025-01026-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1186\/s13321-025-01026-z\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-025-01026-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,5,19]],"date-time":"2025-05-19T14:07:17Z","timestamp":1747663637000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-025-01026-z"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,19]]},"references-count":37,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,12]]}},"alternative-id":["1026"],"URL":"https:\/\/doi.org\/10.1186\/s13321-025-01026-z","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,5,19]]},"assertion":[{"value":"10 November 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 April 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"19 May 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"77"}}