DOI: 10.1021/acs.jpclett.9b01428. Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts

Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts

10.1021/acs.jpclett.9b01428

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry Letters (316)

Bibliography

Back, S., Yoon, J., Tian, N., Zhong, W., Tran, K., & Ulissi, Z. W. (2019). Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts. The Journal of Physical Chemistry Letters, 10(15), 4401â4408.

Authors 6

Seoin Back (first)
Junwoong Yoon (additional)
Nianhan Tian (additional)
Wen Zhong (additional)
Kevin Tran (additional)
Zachary W. Ulissi (additional)

References 42 Referenced 206

10.1021/acs.jpcc.6b10187
10.1103/PhysRevB.59.7413
10.1002/cctc.201000397
10.1039/c0ee00071j
10.1002/aic.14401
10.1021/cs400664z
10.1088/0953-8984/20/6/064239
10.1039/c1cp20547a
10.1016/j.jcat.2004.02.034
10.1039/C4CY00335G
10.1038/nchem.367
10.1021/jp808945y
10.1016/j.susc.2007.01.037
10.1039/C5CP07717F
10.1021/acsnano.5b03065
10.1038/s41929-018-0142-1
10.1021/acscatal.7b03597
10.1002/cctc.201402128
10.1039/C6SC03911A
10.1021/ja503782w
10.1021/acscatal.9b02416
10.1039/C7TA01812F
10.1016/j.cattod.2016.04.013
10.1103/PhysRevLett.120.145301
10.1021/acs.chemmater.9b01294
10.1016/j.commatsci.2012.10.028
10.1103/PhysRev.43.804
Loshchilov, I.; Hutter, F. Fixing Weight Decay Regularization in Adam. arXiv 2017, https://arxiv.org/abs/1711.05101.
10.1002/anie.201402958
10.1103/PhysRevLett.99.016105
10.1016/j.susc.2018.11.019
10.1103/PhysRevLett.118.036101
10.1039/C7SC03422A
10.1021/acscatal.8b04478
10.1016/j.joule.2018.12.015
10.1021/acscombsci.8b00070
10.1063/1.4812323
Bernhardsson, E.; Freider, E.; Rouhani, A. Luigi, a Python Package that builds Complex Pipelines of Batch Jobs. 2012; https://github.com/spotify/luigi.
10.1002/cpe.3505
10.1103/PhysRevB.48.13115
10.1016/0927-0256(96)00008-0
10.1103/PhysRevB.59.1758

Dates

Type	When
Created	6 years, 1 month ago (July 16, 2019, 4:02 p.m.)
Deposited	2 years, 4 months ago (April 15, 2023, 4:49 p.m.)
Indexed	5 hours, 26 minutes ago (Aug. 22, 2025, 1 a.m.)
Issued	6 years, 1 month ago (July 16, 2019)
Published	6 years, 1 month ago (July 16, 2019)
Published Online	6 years, 1 month ago (July 16, 2019)
Published Print	6 years ago (Aug. 1, 2019)

Funders 2

Nvidia 10.13039/100007065
Region: Americas
gov (For-profit companies (industry))
Labels1
1. Nvidia Corporation
Office of Science 10.13039/100006132
Region: Americas
gov (National government)
Labels8
1. U.S. DOE Office of Science
2. DOE Office of Science
3. DOE's Office of Science
4. Department of Energy's (DOE's) Office of Science
5. The DOE Office of Science
6. U.S. Department of Energy Office of Science
7. U.S. Dept. of Energy Office of Science
8. SC
Awards1
1. DE-AC02-05CH11231

BibTeX

@article{Back_2019, title={Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts}, volume={10}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/acs.jpclett.9b01428}, DOI={10.1021/acs.jpclett.9b01428}, number={15}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Back, Seoin and Yoon, Junwoong and Tian, Nianhan and Zhong, Wen and Tran, Kevin and Ulissi, Zachary W.}, year={2019}, month=jul, pages={4401–4408} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        22
      ]
    ],
    "date-time": "2025-08-22T05:00:32Z",
    "timestamp": 1755838832924,
    "version": "3.37.3"
  },
  "reference-count": 42,
  "publisher": "American Chemical Society (ACS)",
  "issue": "15",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2019,
            7,
            16
          ]
        ],
        "date-time": "2019-07-16T00:00:00Z",
        "timestamp": 1563235200000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-029"
    },
    {
      "start": {
        "date-parts": [
          [
            2019,
            7,
            16
          ]
        ],
        "date-time": "2019-07-16T00:00:00Z",
        "timestamp": 1563235200000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-037"
    },
    {
      "start": {
        "date-parts": [
          [
            2019,
            7,
            16
          ]
        ],
        "date-time": "2019-07-16T00:00:00Z",
        "timestamp": 1563235200000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-045"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/100007065",
      "name": "Nvidia",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/100007065",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100006132",
      "name": "Office of Science",
      "doi-asserted-by": "publisher",
      "award": [
        "DE-AC02-05CH11231"
      ],
      "id": [
        {
          "id": "10.13039/100006132",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2019,
        8,
        1
      ]
    ]
  },
  "DOI": "10.1021/acs.jpclett.9b01428",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2019,
        7,
        16
      ]
    ],
    "date-time": "2019-07-16T20:02:10Z",
    "timestamp": 1563307330000
  },
  "page": "4401-4408",
  "source": "Crossref",
  "is-referenced-by-count": 206,
  "title": "Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts",
  "prefix": "10.1021",
  "volume": "10",
  "author": [
    {
      "ORCID": "https://orcid.org/0000-0003-4682-0621",
      "authenticated-orcid": true,
      "given": "Seoin",
      "family": "Back",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"
        }
      ]
    },
    {
      "given": "Junwoong",
      "family": "Yoon",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"
        }
      ]
    },
    {
      "given": "Nianhan",
      "family": "Tian",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"
        }
      ]
    },
    {
      "given": "Wen",
      "family": "Zhong",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"
        }
      ]
    },
    {
      "given": "Kevin",
      "family": "Tran",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"
        }
      ]
    },
    {
      "ORCID": "https://orcid.org/0000-0002-9401-4918",
      "authenticated-orcid": true,
      "given": "Zachary W.",
      "family": "Ulissi",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2019,
        7,
        16
      ]
    ]
  },
  "reference": [
    {
      "doi-asserted-by": "publisher",
      "key": "ref1/cit1",
      "DOI": "10.1021/acs.jpcc.6b10187"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref2/cit2",
      "DOI": "10.1103/PhysRevB.59.7413"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref3/cit3",
      "DOI": "10.1002/cctc.201000397"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref4/cit4",
      "DOI": "10.1039/c0ee00071j"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref5/cit5",
      "DOI": "10.1002/aic.14401"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref6/cit6",
      "DOI": "10.1021/cs400664z"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref7/cit7",
      "DOI": "10.1088/0953-8984/20/6/064239"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref8/cit8",
      "DOI": "10.1039/c1cp20547a"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref9/cit9",
      "DOI": "10.1016/j.jcat.2004.02.034"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref10/cit10",
      "DOI": "10.1039/C4CY00335G"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref11/cit11",
      "DOI": "10.1038/nchem.367"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref12/cit12",
      "DOI": "10.1021/jp808945y"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref13/cit13",
      "DOI": "10.1016/j.susc.2007.01.037"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref14/cit14",
      "DOI": "10.1039/C5CP07717F"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref15/cit15",
      "DOI": "10.1021/acsnano.5b03065"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref16/cit16",
      "DOI": "10.1038/s41929-018-0142-1"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref17/cit17",
      "DOI": "10.1021/acscatal.7b03597"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref18/cit18",
      "DOI": "10.1002/cctc.201402128"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref19/cit19",
      "DOI": "10.1039/C6SC03911A"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref20/cit20",
      "DOI": "10.1021/ja503782w"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref21/cit21",
      "DOI": "10.1021/acscatal.9b02416"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref22/cit22",
      "DOI": "10.1039/C7TA01812F"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref23/cit23",
      "DOI": "10.1016/j.cattod.2016.04.013"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref24/cit24",
      "DOI": "10.1103/PhysRevLett.120.145301"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref25/cit25",
      "DOI": "10.1021/acs.chemmater.9b01294"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref26/cit26",
      "DOI": "10.1016/j.commatsci.2012.10.028"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref27/cit27",
      "DOI": "10.1103/PhysRev.43.804"
    },
    {
      "unstructured": "Loshchilov, I.; Hutter, F. Fixing Weight Decay Regularization in Adam. arXiv 2017, https://arxiv.org/abs/1711.05101.",
      "key": "ref28/cit28"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref29/cit29",
      "DOI": "10.1002/anie.201402958"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref30/cit30",
      "DOI": "10.1103/PhysRevLett.99.016105"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref31/cit31",
      "DOI": "10.1016/j.susc.2018.11.019"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref32/cit32",
      "DOI": "10.1103/PhysRevLett.118.036101"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref33/cit33",
      "DOI": "10.1039/C7SC03422A"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref34/cit34",
      "DOI": "10.1021/acscatal.8b04478"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref35/cit35",
      "DOI": "10.1016/j.joule.2018.12.015"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref36/cit36",
      "DOI": "10.1021/acscombsci.8b00070"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref37/cit37",
      "DOI": "10.1063/1.4812323"
    },
    {
      "unstructured": "Bernhardsson, E.; Freider, E.; Rouhani, A. Luigi, a Python Package that builds Complex Pipelines of Batch Jobs. 2012; https://github.com/spotify/luigi.",
      "key": "ref38/cit38"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref39/cit39",
      "DOI": "10.1002/cpe.3505"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref40/cit40",
      "DOI": "10.1103/PhysRevB.48.13115"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref41/cit41",
      "DOI": "10.1016/0927-0256(96)00008-0"
    },
    {
      "doi-asserted-by": "publisher",
      "key": "ref42/cit42",
      "DOI": "10.1103/PhysRevB.59.1758"
    }
  ],
  "container-title": "The Journal of Physical Chemistry Letters",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.9b01428",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        15
      ]
    ],
    "date-time": "2023-04-15T20:49:47Z",
    "timestamp": 1681591787000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/acs.jpclett.9b01428"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2019,
        7,
        16
      ]
    ]
  },
  "references-count": 42,
  "journal-issue": {
    "issue": "15",
    "published-print": {
      "date-parts": [
        [
          2019,
          8,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/acs.jpclett.9b01428"
  ],
  "URL": "http://dx.doi.org/10.1021/acs.jpclett.9b01428",
  "relation": {
    "has-preprint": [
      {
        "id-type": "doi",
        "id": "10.26434/chemrxiv.8150666.v1",
        "asserted-by": "object"
      }
    ]
  },
  "ISSN": [
    "1948-7185",
    "1948-7185"
  ],
  "subject": [],
  "container-title-short": "J. Phys. Chem. Lett.",
  "published": {
    "date-parts": [
      [
        2019,
        7,
        16
      ]
    ]
  }
}