{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T10:27:51Z","timestamp":1787048871258,"version":"build-2736575974"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"7","license":[{"start":{"date-parts":[[2023,3,21]],"date-time":"2023-03-21T00:00:00Z","timestamp":1679356800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,3,21]],"date-time":"2023-03-21T00:00:00Z","timestamp":1679356800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,3,21]],"date-time":"2023-03-21T00:00:00Z","timestamp":1679356800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2023,4,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Force field-based models are a Newtonian mechanics approximation of reality and are inherently noisy. Coupling models from different molecular scale domains (including single, gas-phase molecules up to multimolecule, condensed phase ensembles) is difficult, which is also the case for finding solutions that transfer well between the scales. In this contribution, we introduce a surrogate-assisted algorithm to optimize Lennard-Jones parameters for target data from different scale domains to overcome the difficulties named above. Specifically, our approach combines a surrogate-assisted global evolutionary optimization method with a presampling phase that takes advantage of one scale domain being less computationally expensive to evaluate. The algorithm\u2019s components were evaluated individually, elucidating their individual merits. Our findings show that the process of parametrizing force fields can significantly benefit from both the presampling method, which alleviates the need to have a good initial guess for the parameters, and the surrogate model, which improves efficiency.<\/jats:p>","DOI":"10.1021\/acs.jcim.2c01231","type":"journal-article","created":{"date-parts":[[2023,3,21]],"date-time":"2023-03-21T05:48:17Z","timestamp":1679377697000},"page":"1872-1881","source":"Crossref","is-referenced-by-count":5,"title":["Determining Lennard-Jones Parameters Using Multiscale\nTarget Data through Presampling-Enhanced, Surrogate-Assisted Global\nOptimization"],"prefix":"10.1021","volume":"63","author":[{"given":"Max","family":"Mu\u0308ller","sequence":"first","affiliation":[{"name":"Bonn-Rhein-Sieg University of Applied Sciences , , ,","place":["Sankt Augustin, Germany, 53757"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8668-1796","authenticated-orcid":true,"given":"Alexander","family":"Hagg","sequence":"additional","affiliation":[{"name":"Bonn-Rhein-Sieg University of Applied Sciences , , ,","place":["Sankt Augustin, Germany, 53757"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5092-3677","authenticated-orcid":true,"given":"Robin","family":"Strickstrock","sequence":"additional","affiliation":[{"name":"Bonn-Rhein-Sieg University of Applied Sciences , , ,","place":["Sankt Augustin, Germany, 53757"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marco","family":"Hu\u0308lsmann","sequence":"additional","affiliation":[{"name":"Bonn-Rhein-Sieg University of Applied Sciences , , ,","place":["Sankt Augustin, Germany, 53757"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexander","family":"Asteroth","sequence":"additional","affiliation":[{"name":"Bonn-Rhein-Sieg University of Applied Sciences , , ,","place":["Sankt Augustin, Germany, 53757"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4581-920X","authenticated-orcid":true,"given":"Karl N.","family":"Kirschner","sequence":"additional","affiliation":[{"name":"Bonn-Rhein-Sieg University of Applied Sciences , , ,","place":["Sankt Augustin, Germany, 53757"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1480-6745","authenticated-orcid":true,"given":"Dirk","family":"Reith","sequence":"additional","affiliation":[{"name":"Bonn-Rhein-Sieg University of Applied Sciences , , ,","place":["Sankt Augustin, Germany, 53757"]},{"name":"Schloss Birlinghoven , , ,","place":["Sankt Augustin, Germany, 53757"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,3,21]]},"reference":[{"key":"2026081804433801200_cit1","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development\nand Testing of a General Amber Force Field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"2026081804433801200_cit2","doi-asserted-by":"publisher","first-page":"671","DOI":"10.1002\/jcc.21367","article-title":"CHARMM General\nForce Field: A Force Field for Drug-Like Molecules Compatible with\nthe CHARMM All-Atom Additive Biological Force Fields","volume":"31","author":"Vanommeslaeghe","year":"2009","journal-title":"J. Comput. Chem."},{"key":"2026081804433801200_cit3","doi-asserted-by":"publisher","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and Testing of the OPLS\nAll-Atom Force Field on Conformational Energetics and Properties of\nOrganic Liquids","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"2026081804433801200_cit4","doi-asserted-by":"publisher","first-page":"1146","DOI":"10.1002\/(SICI)1096-987X(19980730)19:10&lt;1146::AID-JCC4&gt;3.0.CO;2-M","article-title":"Automated\nMolecular Mechanics Parameterization with\nSimultaneous Utilization of Experimental and Quantum Mechanical Data","volume":"19","author":"Norrby","year":"1998","journal-title":"J. Comput. Chem."},{"key":"2026081804433801200_cit5","doi-asserted-by":"publisher","first-page":"499","DOI":"10.1016\/j.cpc.2009.10.024","article-title":"GROW: A Gradient-based\nOptimization Workflow for the Automated Development of Molecular Models","volume":"181","author":"Hu\u0308lsmann","year":"2010","journal-title":"Comput. Phys. Commun."},{"key":"2026081804433801200_cit6","doi-asserted-by":"publisher","first-page":"100","DOI":"10.1016\/j.fluid.2014.04.009","article-title":"Multicriteria Optimization of Molecular\nForce Fields by Pareto Approach","volume":"373","author":"Sto\u0308bener","year":"2014","journal-title":"Fluid Phase\nEquilib."},{"key":"2026081804433801200_cit7","doi-asserted-by":"publisher","first-page":"79","DOI":"10.1002\/jcc.23775","article-title":"Paramfit:\nAutomated Optimization of Force Field Parameters\nfor Molecular Dynamics Simulations","volume":"36","author":"Betz","year":"2015","journal-title":"J. Comput.\nChem."},{"key":"2026081804433801200_cit8","doi-asserted-by":"publisher","first-page":"984","DOI":"10.1002\/jcc.540160807","article-title":"A Comprehensive Study of the Rotational\nEnergy Profiles of Organic Systems by Ab Initio MO Theory, Forming\na Basis for Peptide Torsional Parameters","volume":"16","author":"Maxwell","year":"1995","journal-title":"J.\nComput. Chem."},{"key":"2026081804433801200_cit9","doi-asserted-by":"publisher","first-page":"86","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2&lt;86::AID-JCC2&gt;3.0.CO;2-G","article-title":"All-atom Empirical Force Field for\nNucleic Acids: I. Parameter Optimization Based on Small Molecule and\nCondensed Phase Macromolecular Target Data","volume":"21","author":"Foloppe","year":"2000","journal-title":"J. Comput. Chem."},{"key":"2026081804433801200_cit10","doi-asserted-by":"publisher","first-page":"1459","DOI":"10.1021\/ct200908r","article-title":"Optimization of the OPLS-AA Force\nField for Long Hydrocarbons","volume":"8","author":"Siu","year":"2012","journal-title":"J. Chem. Theory\nComput."},{"key":"2026081804433801200_cit11","doi-asserted-by":"publisher","first-page":"664","DOI":"10.1002\/jcc.540120603","article-title":"A New Strategy\nfor\nthe Evaluation of Force Parameters from Quantum Mechanical Computations","volume":"12","author":"Alema\u0301n","year":"1991","journal-title":"J. Comput. Chem."},{"key":"2026081804433801200_cit12","doi-asserted-by":"publisher","first-page":"212","DOI":"10.1109\/CEC.2004.1330859","article-title":"Molecular Force Field Parametrization using Multi-Objective Evolutionary\nAlgorithms","author":"Mostaghim","year":"2004","journal-title":"Proceedings of the 2004 Congress\non Evolutionary Computation"},{"key":"2026081804433801200_cit13","doi-asserted-by":"publisher","first-page":"161713","DOI":"10.1063\/1.4986079","article-title":"Combining Configurational Energies and Forces for Molecular\nForce Field Optimization","volume":"147","author":"Vlcek","year":"2017","journal-title":"J. Chem. Phys."},{"key":"2026081804433801200_cit14","doi-asserted-by":"publisher","first-page":"5499","DOI":"10.1063\/1.481116","article-title":"Optimization of\nthe Anisotropic United Atoms Intermolecular\nPotential for N-Alkanes","volume":"112","author":"Ungerer","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2026081804433801200_cit15","doi-asserted-by":"publisher","first-page":"887","DOI":"10.1016\/j.cpc.2010.01.001","article-title":"Assessment of Numerical\nOptimization Algorithms for the Development of Molecular Models","volume":"181","author":"Hu\u0308lsmann","year":"2010","journal-title":"Comput. Phys. Commun."},{"key":"2026081804433801200_cit16","doi-asserted-by":"publisher","first-page":"1182","DOI":"10.1080\/08927022.2010.513974","article-title":"Automated Force Field\nOptimisation of Small Molecules Using a Gradient-based Workflow Package","volume":"36","author":"Hulsmann","year":"2010","journal-title":"Mol. Simul."},{"key":"2026081804433801200_cit17","doi-asserted-by":"publisher","first-page":"6262","DOI":"10.1021\/acs.jctc.1c00571","article-title":"Development and\nBenchmarking of Open Force Field v1.0.0 - the Parsley Small-Molecule\nForce Field","volume":"17","author":"Qiu","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"2026081804433801200_cit18","doi-asserted-by":"publisher","first-page":"6076","DOI":"10.1021\/acs.jctc.8b00640","article-title":"Escaping\nAtom Types in Force Fields Using Direct Chemical Perception","volume":"14","author":"Mobley","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2026081804433801200_cit19","doi-asserted-by":"publisher","first-page":"1885","DOI":"10.1021\/jz500737m","article-title":"Building\nForce Fields: An Automatic,\nSystematic, and Reproducible Approach","volume":"5","author":"Wang","year":"2014","journal-title":"J. Phys.\nChem. Lett."},{"key":"2026081804433801200_cit20","doi-asserted-by":"publisher","first-page":"108285","DOI":"10.1016\/j.cpc.2022.108285","article-title":"Optimizing\nLennard-Jones Parameters by Coupling Single Molecule and Ensemble\nTarget Data","volume":"274","author":"Strickstrock","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"2026081804433801200_cit21","unstructured":"GESTIS-Stoffdatenbank\nEntry for n-Octane. https:\/\/gestis.dguv.de\/data?name=013810&lang=en (accessed: Aug. 21, 2019)."},{"key":"2026081804433801200_cit22","doi-asserted-by":"publisher","first-page":"1155","DOI":"10.1080\/00268976.2016.1262076","article-title":"Relative Electronic and Free Energies\nof Octane\u2019s Unique Conformations","volume":"115","author":"Kirschner","year":"2017","journal-title":"Mol.\nPhys."},{"key":"2026081804433801200_cit23","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1109\/RadarConf2043947.2020.9266631","article-title":"Phased-Array Antenna\nPattern Optimization with Evolution Strategies","author":"Dufosse\u0301","year":"2020","journal-title":"2020 IEEE Radar Conference (RadarConf20)"},{"key":"2026081804433801200_cit24","doi-asserted-by":"publisher","first-page":"159","DOI":"10.1162\/106365601750190398","article-title":"Completely\nDerandomized Self-Adaptation in Evolution\nStrategies","volume":"9","author":"Hansen","year":"2001","journal-title":"Evolutionary Computation"},{"key":"2026081804433801200_cit25","doi-asserted-by":"publisher","first-page":"400","DOI":"10.1007\/3-540-07165-2_55","article-title":"On Bayesian\nMethods for Seeking the Extremum","author":"Moc\u030ckus","year":"1975","journal-title":"Optimization\nTechniques . IFIP Technical Conference"},{"key":"2026081804433801200_cit26","doi-asserted-by":"publisher","first-page":"148","DOI":"10.1109\/JPROC.2015.2494218","article-title":"Taking the\nHuman Out of the Loop: A Review of Bayesian Optimization","volume":"104","author":"Shahriari","year":"2016","journal-title":"Proc. IEEE"},{"key":"2026081804433801200_cit27","first-page":"63","article-title":"Gaussian Processes\nin Machine Learning","volume-title":"Advanced Lectures on\nMachine Learning; ML Summer Schools 2003; Canberra, Australia, February\n2\u201314, 2003; Tu\u0308bingen, Germany, August 4\u201316, 2003;\nRevised Lectures","author":"Rasmussen","year":"2004"},{"key":"2026081804433801200_cit28","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1016\/j.swevo.2011.05.001","article-title":"Surrogate-assisted\nEvolutionary Computation: Recent Advances and Future Challenges","volume":"1","author":"Jin","year":"2011","journal-title":"Swarm Evol. Comput."},{"key":"2026081804433801200_cit29","doi-asserted-by":"publisher","first-page":"681","DOI":"10.1007\/s11222-011-9242-3","article-title":"Design of Computer Experiments: Space\nFilling and Beyond","volume":"22","author":"Pronzato","year":"2012","journal-title":"Stat. Comput."},{"key":"2026081804433801200_cit30","doi-asserted-by":"publisher","first-page":"239","DOI":"10.2307\/1268522","article-title":"Comparison\nof Three Methods for Selecting\nValues of Input Variables in the Analysis of Output from a Computer\nCode","volume":"21","author":"McKay","year":"1979","journal-title":"Technometrics"},{"key":"2026081804433801200_cit31","doi-asserted-by":"publisher","first-page":"591","DOI":"10.2307\/2333709","article-title":"An Analysis of Variance\nTest for Normality (Complete\nSamples)","volume":"52","author":"Shapiro","year":"1965","journal-title":"Biometrika"},{"key":"2026081804433801200_cit32","volume-title":"Analysis\nof Variance, Design and Regression. Applied Statistical Methods","author":"Christiansen","year":"1996"},{"key":"2026081804433801200_cit33","doi-asserted-by":"publisher","first-page":"1190","DOI":"10.1137\/0916069","article-title":"A Limited-memory Algorithm for Bound\nConstrained Optimization","volume":"16","author":"Byrd","year":"1995","journal-title":"SIAM J. Sci. Comput."},{"key":"2026081804433801200_cit34","unstructured":"Hansen,\nN. CMA Evolution Strategy Source Code - Practical Hints. http:\/\/cma.gforge.inria.fr\/cmaes_sourcecode_page.html (accessed 2021\u201305\u201331)."},{"key":"2026081804433801200_cit35","volume-title":"Practical Nonparametric\nStatistics","author":"Conover","year":"1980","edition":"2"},{"key":"2026081804433801200_cit36","doi-asserted-by":"publisher","first-page":"4083","DOI":"10.1063\/1.1779576","article-title":"Linear Response\nTime-Dependent Density Functional Theory\nfor Van der Waals Coefficients","volume":"121","author":"Chu","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026081804433801200_cit37","doi-asserted-by":"publisher","first-page":"2312","DOI":"10.1021\/acs.jctc.6b00027","article-title":"Biomolecular\nForce Field Parameterization via Atoms-in-Molecule Electron Density\nPartitioning","volume":"12","author":"Cole","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"2026081804433801200_cit38","doi-asserted-by":"publisher","first-page":"1875","DOI":"10.1021\/acs.jctc.8b01105","article-title":"Deriving Force-Field Parameters from First Principles\nUsing a Polarizable and Higher Order Dispersion Model","volume":"15","author":"Visscher","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"2026081804433801200_cit39","doi-asserted-by":"publisher","first-page":"1787","DOI":"10.1007\/s00158-020-02575-7","article-title":"A Multi-fidelity\nRBF Surrogate-based\nOptimization Framework for Computationally Expensive Multi-modal Problems\nwith Application to Capacity Planning of Manufacturing Systems","volume":"62","author":"Yi","year":"2020","journal-title":"Struct. Multidiscip. Optim."},{"key":"2026081804433801200_cit40","doi-asserted-by":"publisher","first-page":"781","DOI":"10.1016\/j.compstruct.2018.05.078","article-title":"Multiscale Surrogate Modelling of the Elastic Response\nof Thick Composite Structures with Embedded Defects and Features","volume":"200","author":"El\nSaid","year":"2018","journal-title":"Compos. Struct."},{"key":"2026081804433801200_cit41","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-319-07407-8","volume-title":"Multimodal Optimization\nby Means of Evolutionary Algorithms","author":"Preuss","year":"2015"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01231","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/63\/7\/1872\/8910346\/ci2c01231.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/63\/7\/1872\/8910346\/ci2c01231.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T09:51:04Z","timestamp":1787046664000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article\/63\/7\/1872\/850394\/Determining-Lennard-Jones-Parameters-Using"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,3,21]]},"references-count":41,"journal-issue":{"issue":"7","published-online":{"date-parts":[[2023,3,21]]},"published-print":{"date-parts":[[2023,4,10]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c01231","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,3,21]]}}}