{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,17]],"date-time":"2026-03-17T19:45:50Z","timestamp":1773776750614,"version":"3.50.1"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2023,7,28]],"date-time":"2023-07-28T00:00:00Z","timestamp":1690502400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,7,28]],"date-time":"2023-07-28T00:00:00Z","timestamp":1690502400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,7,28]],"date-time":"2023-07-28T00:00:00Z","timestamp":1690502400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006510","name":"Duke University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100006510","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,8,14]]},"DOI":"10.1021\/acs.jcim.3c00396","type":"journal-article","created":{"date-parts":[[2023,7,28]],"date-time":"2023-07-28T09:26:39Z","timestamp":1690536399000},"page":"4633-4640","source":"Crossref","is-referenced-by-count":7,"title":["Interpretable Molecular Property Predictions Using Marginalized Graph Kernels"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4796-2912","authenticated-orcid":true,"given":"Yan","family":"Xiang","sequence":"first","affiliation":[{"name":"Department of Biomedical Engineering, Duke University, Durham, North Carolina 27705, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7424-5439","authenticated-orcid":true,"given":"Yu-Hang","family":"Tang","sequence":"additional","affiliation":[{"name":"Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0976-1987","authenticated-orcid":true,"given":"Guang","family":"Lin","sequence":"additional","affiliation":[{"name":"Department of Mathematics & School of Mechanical Engineering, Purdue University, West Lafayette, Indiana 47907, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4789-7380","authenticated-orcid":true,"given":"Daniel","family":"Reker","sequence":"additional","affiliation":[{"name":"Department of Biomedical Engineering, Duke University, Durham, North Carolina 27705, United States"}]}],"member":"316","published-online":{"date-parts":[[2023,7,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00317-x"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-019-0024-5"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/s41565-021-00870-y"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.celrep.2020.02.094"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/nature25978"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1126\/science.aax1566"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.aiopen.2021.01.001"},{"key":"ref8\/cit8","first-page":"321","volume-title":"Proceedings of the 20th International Conference on Machine Learning","author":"Kashima H.","year":"2003"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1109\/IPDPS47924.2020.00080"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1063\/1.5078640"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c02391"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01118"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00237"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00753"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00825"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1109\/CVPR.2016.319"},{"key":"ref17\/cit17","first-page":"3319","volume-title":"Proceedings of the 34th International Conference on Machine Learning - Vol. 70","author":"Sundararajan M.","year":"2017"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1820657116"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1007\/s11263-019-01228-7"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1109\/TKDE.2022.3187455"},{"key":"ref21\/cit21","first-page":"12225","volume-title":"Advances in Neural Information Processing Systems","volume":"33","author":"Vu M.","year":"2020"},{"key":"ref22\/cit22","first-page":"9244","volume-title":"Proceedings of the 33rd International Conference on Neural Information Processing Systems","author":"Ying R.","year":"2019"},{"key":"ref23\/cit23","first-page":"4203","volume-title":"Proceedings of the 38th International Conference on Machine Learning","volume":"139","author":"Henderson R.","year":"2021"},{"key":"ref24\/cit24","first-page":"5898","volume-title":"Advances in Neural Information Processing Systems","volume":"33","author":"Sanchez-Lengeling B.","year":"2020"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2208.09339"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2203.06877"},{"key":"ref27\/cit27","unstructured":"Agarwal, C.; Zitnik, M.; Lakkaraju, H. Probing GNN Explainers: A Rigorous Theoretical and Empirical Analysis of GNN Explanation Methods.\n                      Proceedings of The 25th International Conference on Artificial Intelligence and Statistics\n                      ; PMLR, 2022; pp 8969\u20138996."},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.cosrev.2017.11.002"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1007\/s41109-019-0195-3"},{"key":"ref30\/cit30","volume-title":"Gaussian Processes for Machine Learning","author":"Rasmussen C. E.","year":"2006"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.11578\/dc.20191015.4"},{"key":"ref32\/cit32","unstructured":"Bergstra, J.; Bardenet, R.; Bengio, Y.; K\u00e9gl, B. Algorithms for Hyper-Parameter Optimization.\n                      Proceedings of the 24th International Conference on Neural Information Processing Systems\n                      ; NIPS\u201911; Curran Associates Inc.: Red Hook, NY, USA, 2011; pp 2546\u20132554."},{"key":"ref33\/cit33","unstructured":"Bergstra, J.; Yamins, D.; Cox, D. Making a Science of Model Search: Hyperparameter Optimization in Hundreds of Dimensions for Vision Architectures.\n                      Proceedings of the 30th International Conference on Machine Learning\n                      ; PMLR, 2013; pp 115\u2013123."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.patter.2022.100628"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0053-y"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ci900161g"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ci300245q"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9747-x"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jm9602928"},{"key":"ref40\/cit40","unstructured":"Landrum, G.\n                      RDKit: Open-Source Cheminformatics\n                      . 2006."},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC02664A"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00396","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00396","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,14]],"date-time":"2023-08-14T04:10:20Z","timestamp":1691986220000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c00396"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,28]]},"references-count":41,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2023,8,14]]}},"alternative-id":["10.1021\/acs.jcim.3c00396"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c00396","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2023-gd1gl","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,7,28]]}}}