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This is done via density functional theory but for large organic molecules it requires enormous computational time, compromising the viability of the approach. Here we present GAME-Net, a graph neural network to quickly evaluate the adsorption energy. GAME-Net is trained on a well-balanced chemically diverse dataset with C\n                    <jats:sub>1\u20134<\/jats:sub>\n                    molecules with functional groups including N, O, S and C\n                    <jats:sub>6\u201310<\/jats:sub>\n                    aromatic rings. The model yields a mean absolute error of 0.18\u2009eV on the test set and is 6 orders of magnitude faster than density functional theory. Applied to biomass and plastics (up to 30 heteroatoms), adsorption energies are predicted with a mean absolute error of 0.016\u2009eV per atom. The framework represents a tool for the fast screening of catalytic materials, particularly for systems that cannot be simulated by traditional methods.\n                  <\/jats:p>","DOI":"10.1038\/s43588-023-00437-y","type":"journal-article","created":{"date-parts":[[2023,5,1]],"date-time":"2023-05-01T12:01:32Z","timestamp":1682942492000},"page":"433-442","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":94,"title":["Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks"],"prefix":"10.1038","volume":"3","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3327-9285","authenticated-orcid":false,"given":"Sergio","family":"Pablo-Garc\u00eda","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0738-5612","authenticated-orcid":false,"given":"Santiago","family":"Morandi","sequence":"additional","affiliation":[]},{"given":"Rodrigo A.","family":"Vargas-Hern\u00e1ndez","sequence":"additional","affiliation":[]},{"given":"Kjell","family":"Jorner","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8354-6046","authenticated-orcid":false,"given":"\u017darko","family":"Ivkovi\u0107","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9150-5941","authenticated-orcid":false,"given":"N\u00faria","family":"L\u00f3pez","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8277-4434","authenticated-orcid":false,"given":"Al\u00e1n","family":"Aspuru-Guzik","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2023,5,1]]},"reference":[{"key":"437_CR1","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1038\/nchem.121","volume":"1","author":"JK N\u00f8rskov","year":"2009","unstructured":"N\u00f8rskov, J. 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