DOI: 10.1021/acs.jpclett.5b00831. Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

10.1021/acs.jpclett.5b00831

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry Letters (316)

Bibliography

Hansen, K., Biegler, F., Ramakrishnan, R., Pronobis, W., von Lilienfeld, O. A., MÃ¼ller, K.-R., & Tkatchenko, A. (2015). Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. The Journal of Physical Chemistry Letters, 6(12), 2326â2331.

Authors 7

Katja Hansen (first)
Franziska Biegler (additional)
Raghunathan Ramakrishnan (additional)
Wiktor Pronobis (additional)
O. Anatole von Lilienfeld (additional)
Klaus-Robert Müller (additional)
Alexandre Tkatchenko (additional)

References 23 Referenced 671

10.1038/432823a / Nature by Kirkpatrick P. (2004)
{'key': 'ref2/cit2', 'first-page': '273', 'volume': '9', 'author': 'Schneider G.', 'year': '2010', 'journal-title': 'Nat. Rev.'} / Nat. Rev. by Schneider G. (2010)
{'volume-title': 'Handbook of Molecular Descriptors', 'year': '2009', 'author': 'Todeschini R.', 'key': 'ref3/cit3'} / Handbook of Molecular Descriptors by Todeschini R. (2009)
10.1063/1.2387950 / J. Chem. Phys. by Manzhos S. (2006)
10.1103/PhysRevLett.98.146401 / Phys. Rev. Lett. by Behler J. (2007)
10.1063/1.3553717 / J. Chem. Phys. by Behler J. (2011)
10.1103/PhysRevLett.104.136403 / Phys. Rev. Lett. by Bartók A. P. (2010)
10.1021/ct500416k / J. Chem. Theory Comput. by Fletcher T. L. (2014)
10.1002/anie.200462457 / Angew. Chem., Int. Ed. by Fink T. (2005)
10.1021/ci600423u / J. Chem. Inf. Model. by Fink T. (2007)
10.1021/ci050400b / J. Chem. Inf. Model. by Guha R. (2006)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
{'key': 'ref13/cit13', 'first-page': '2175', 'volume': '180', 'author': 'Blum V.', 'year': '2009', 'journal-title': 'Chem. Phys. Commun.'} / Chem. Phys. Commun. by Blum V. (2009)
10.1063/1.472933 / J. Chem. Phys. by Perdew J. P. (1996)
10.1021/jp0221993 / J. Phys. Chem. A by Lynch B. J. (2003)
10.1021/ct400195d / J. Chem. Theory Comput. by Hansen K. (2013)
10.1103/PhysRevLett.108.058301 / Phys. Rev. Lett. by Rupp M. (2012)
10.1021/ed042p502 / J. Chem. Educ. by Benson S. W. (1965)
{'key': 'ref19/cit19', 'first-page': '1289', 'volume': '3', 'author': 'Forman G.', 'year': '2003', 'journal-title': 'J. Mach. Learn. Res.'} / J. Mach. Learn. Res. by Forman G. (2003)
10.1007/BFb0026683 / ECML ‘98 Proc. 10th Eur. Conf. Mach. Learn. by Joachims T. (1998)
10.1038/143939b0 / Nature by Patterson A. L. (1939)
10.1088/1367-2630/15/9/095003 / New J. Phys. by Montavon G. (2013)
10.1038/sdata.2014.22 / Sci. Data by Ramakrishnan R. (2014)

Dates

Type	When
Created	10 years, 2 months ago (June 4, 2015, 1:40 p.m.)
Deposited	2 years, 4 months ago (April 24, 2023, 4:36 a.m.)
Indexed	7 hours, 42 minutes ago (Aug. 29, 2025, 6:14 a.m.)
Issued	10 years, 2 months ago (June 10, 2015)
Published	10 years, 2 months ago (June 10, 2015)
Published Online	10 years, 2 months ago (June 10, 2015)
Published Print	10 years, 2 months ago (June 18, 2015)

Funders 6

Natural Sciences and Engineering Research Council of Canada 10.13039/501100000038
Region: Americas
gov (National government)
Labels3
1. Conseil de Recherches en Sciences Naturelles et en Génie du Canada
2. NSERC
3. CRSNG
European Research Council 10.13039/501100000781
Region: Europe
gov (National government)
Labels1
1. ERC
Awards1
1. VDW-CMAT
Deutsche Forschungsgemeinschaft 10.13039/501100001659
Region: Europe
gov (National government)
Labels3
1. German Research Association
2. German Research Foundation
3. DFG
Awards1
1. MU 987/20
Schweizerische Nationalfonds zur F?rderung der Wissenschaftlichen Forschung 10.13039/501100001711 Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Region: Europe
pri (Trusts, charities, foundations (both public and private))
Labels10
1. Schweizerischer Nationalfonds
2. Swiss National Science Foundation
3. Fonds National Suisse de la Recherche Scientifique
4. Fondo Nazionale Svizzero per la Ricerca Scientifica
5. Fonds National Suisse
6. Fondo Nazionale Svizzero
7. Schweizerische Nationalfonds
8. SNF
9. SNSF
10. FNS
Awards1
1. PP00P2_138932
National Research Foundation of Korea 10.13039/501100003725
Region: Asia
pri (Trusts, charities, foundations (both public and private))
Labels3
1. 한국연구재단이 창의적 연구와
2. National Research Foundation (South Korea)
3. NRF
Einstein Foundation Berlin 10.13039/501100006188 Einstein Stiftung Berlin
Region: Europe
gov (Local government)
Labels1
1. Einstein Foundation Berlin

BibTeX

@article{Hansen_2015, title={Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space}, volume={6}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.5b00831}, DOI={10.1021/acs.jpclett.5b00831}, number={12}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Hansen, Katja and Biegler, Franziska and Ramakrishnan, Raghunathan and Pronobis, Wiktor and von Lilienfeld, O. Anatole and Müller, Klaus-Robert and Tkatchenko, Alexandre}, year={2015}, month=jun, pages={2326–2331} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        29
      ]
    ],
    "date-time": "2025-08-29T10:14:28Z",
    "timestamp": 1756462468423,
    "version": "3.37.3"
  },
  "reference-count": 23,
  "publisher": "American Chemical Society (ACS)",
  "issue": "12",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2015,
            6,
            10
          ]
        ],
        "date-time": "2015-06-10T00:00:00Z",
        "timestamp": 1433894400000
      },
      "content-version": "vor",
      "delay-in-days": 0,
      "URL": "http://pubs.acs.org/page/policy/authorchoice_termsofuse.html"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/501100000038",
      "name": "Natural Sciences and Engineering Research Council of Canada",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/501100000038",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/501100000781",
      "name": "European Research Council",
      "doi-asserted-by": "publisher",
      "award": [
        "VDW-CMAT"
      ],
      "id": [
        {
          "id": "10.13039/501100000781",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/501100001659",
      "name": "Deutsche Forschungsgemeinschaft",
      "doi-asserted-by": "publisher",
      "award": [
        "MU 987/20"
      ],
      "id": [
        {
          "id": "10.13039/501100001659",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/501100001711",
      "name": "Schweizerische Nationalfonds zur F?rderung der Wissenschaftlichen Forschung",
      "doi-asserted-by": "publisher",
      "award": [
        "PP00P2_138932"
      ],
      "id": [
        {
          "id": "10.13039/501100001711",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/501100003725",
      "name": "National Research Foundation of Korea",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/501100003725",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/501100006188",
      "name": "Einstein Foundation Berlin",
      "doi-asserted-by": "crossref",
      "id": [
        {
          "id": "10.13039/501100006188",
          "id-type": "DOI",
          "asserted-by": "crossref"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2015,
        6,
        18
      ]
    ]
  },
  "DOI": "10.1021/acs.jpclett.5b00831",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2015,
        6,
        4
      ]
    ],
    "date-time": "2015-06-04T17:40:24Z",
    "timestamp": 1433439624000
  },
  "page": "2326-2331",
  "source": "Crossref",
  "is-referenced-by-count": 671,
  "title": "Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space",
  "prefix": "10.1021",
  "volume": "6",
  "author": [
    {
      "given": "Katja",
      "family": "Hansen",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany"
        }
      ]
    },
    {
      "given": "Franziska",
      "family": "Biegler",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Machine\rLearning Group, Technical University of Berlin, Marchstr. 23, 10587 Berlin, Germany"
        }
      ]
    },
    {
      "given": "Raghunathan",
      "family": "Ramakrishnan",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institute\rof Physical Chemistry and National Center for Computational Design\rand Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland"
        }
      ]
    },
    {
      "given": "Wiktor",
      "family": "Pronobis",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Machine\rLearning Group, Technical University of Berlin, Marchstr. 23, 10587 Berlin, Germany"
        }
      ]
    },
    {
      "given": "O. Anatole",
      "family": "von Lilienfeld",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institute\rof Physical Chemistry and National Center for Computational Design\rand Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland"
        },
        {
          "name": "Argonne\rLeadership Computing Facility, Argonne National Laboratory, 9700 South\rCass Avenue, Argonne, Illinois 60439, United States"
        }
      ]
    },
    {
      "given": "Klaus-Robert",
      "family": "M\u00fcller",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Machine\rLearning Group, Technical University of Berlin, Marchstr. 23, 10587 Berlin, Germany"
        },
        {
          "name": "Department\rof Brain and Cognitive Engineering, Korea University, Anam-dong,\rSeongbuk-ku, Seoul 136-713, Korea"
        }
      ]
    },
    {
      "given": "Alexandre",
      "family": "Tkatchenko",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2015,
        6,
        10
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "crossref",
      "first-page": "823",
      "DOI": "10.1038/432823a",
      "volume": "432",
      "author": "Kirkpatrick P.",
      "year": "2004",
      "journal-title": "Nature"
    },
    {
      "key": "ref2/cit2",
      "first-page": "273",
      "volume": "9",
      "author": "Schneider G.",
      "year": "2010",
      "journal-title": "Nat. Rev."
    },
    {
      "volume-title": "Handbook of Molecular Descriptors",
      "year": "2009",
      "author": "Todeschini R.",
      "key": "ref3/cit3"
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "194105",
      "DOI": "10.1063/1.2387950",
      "volume": "125",
      "author": "Manzhos S.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "146401",
      "DOI": "10.1103/PhysRevLett.98.146401",
      "volume": "98",
      "author": "Behler J.",
      "year": "2007",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "074106",
      "DOI": "10.1063/1.3553717",
      "volume": "134",
      "author": "Behler J.",
      "year": "2011",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "136403",
      "DOI": "10.1103/PhysRevLett.104.136403",
      "volume": "104",
      "author": "Bart\u00f3k A. P.",
      "year": "2010",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "3708",
      "DOI": "10.1021/ct500416k",
      "volume": "10",
      "author": "Fletcher T. L.",
      "year": "2014",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "1504",
      "DOI": "10.1002/anie.200462457",
      "volume": "44",
      "author": "Fink T.",
      "year": "2005",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "342",
      "DOI": "10.1021/ci600423u",
      "volume": "47",
      "author": "Fink T.",
      "year": "2007",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "991",
      "DOI": "10.1021/ci050400b",
      "volume": "46",
      "author": "Guha R.",
      "year": "2006",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref13/cit13",
      "first-page": "2175",
      "volume": "180",
      "author": "Blum V.",
      "year": "2009",
      "journal-title": "Chem. Phys. Commun."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "9982",
      "DOI": "10.1063/1.472933",
      "volume": "105",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "3898",
      "DOI": "10.1021/jp0221993",
      "volume": "107",
      "author": "Lynch B. J.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "3404",
      "DOI": "10.1021/ct400195d",
      "volume": "9",
      "author": "Hansen K.",
      "year": "2013",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "058301",
      "DOI": "10.1103/PhysRevLett.108.058301",
      "volume": "108",
      "author": "Rupp M.",
      "year": "2012",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "502",
      "DOI": "10.1021/ed042p502",
      "volume": "42",
      "author": "Benson S. W.",
      "year": "1965",
      "journal-title": "J. Chem. Educ."
    },
    {
      "key": "ref19/cit19",
      "first-page": "1289",
      "volume": "3",
      "author": "Forman G.",
      "year": "2003",
      "journal-title": "J. Mach. Learn. Res."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "137",
      "DOI": "10.1007/BFb0026683",
      "author": "Joachims T.",
      "year": "1998",
      "journal-title": "ECML \u201898 Proc. 10th Eur. Conf. Mach. Learn."
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "939",
      "DOI": "10.1038/143939b0",
      "volume": "143",
      "author": "Patterson A. L.",
      "year": "1939",
      "journal-title": "Nature"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "095003",
      "DOI": "10.1088/1367-2630/15/9/095003",
      "volume": "15",
      "author": "Montavon G.",
      "year": "2013",
      "journal-title": "New J. Phys."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "140022",
      "DOI": "10.1038/sdata.2014.22",
      "volume": "1",
      "author": "Ramakrishnan R.",
      "year": "2014",
      "journal-title": "Sci. Data"
    }
  ],
  "container-title": "The Journal of Physical Chemistry Letters",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5b00831",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        24
      ]
    ],
    "date-time": "2023-04-24T08:36:01Z",
    "timestamp": 1682325361000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/acs.jpclett.5b00831"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2015,
        6,
        10
      ]
    ]
  },
  "references-count": 23,
  "journal-issue": {
    "issue": "12",
    "published-print": {
      "date-parts": [
        [
          2015,
          6,
          18
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/acs.jpclett.5b00831"
  ],
  "URL": "http://dx.doi.org/10.1021/acs.jpclett.5b00831",
  "relation": {},
  "ISSN": [
    "1948-7185",
    "1948-7185"
  ],
  "subject": [],
  "container-title-short": "J. Phys. Chem. Lett.",
  "published": {
    "date-parts": [
      [
        2015,
        6,
        10
      ]
    ]
  }
}