Concepedia

Representation Learning For Molecules

Representation Learning for Molecules is a computational methodology in cheminformatics that learns low-dimensional vector representations of molecular structures by capturing their intrinsic physicochemical and topological properties, enabling downstream machine learning models to predict molecular behavior more effectively.

469

Publications

46.2K

Citations

1.6K

Authors

529

Institutions

Publications per year

2017–2026

431

Parents

Publications

469

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

ACS Central Science · 2018 · 3K citations · Full text

, , +16

MoleculeNet: a benchmark for molecular machine learning

Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg et al. · Chemical Science · 2017 · 2.9K citations · Full text

, , +14

SchNet – A deep learning architecture for molecules and materials

Kristof T. Schütt, Huziel E. Sauceda, Pieter-Jan Kindermans et al. · The Journal of Chemical Physics · 2018 · 2.2K citations · Full text

, , +16

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

Rafael Gómez‐Bombarelli, Jennifer N. Wei, David Duvenaud et al. · Cambridge University Engineering Department Publications Database · 2018 · 2K citations · Full text

, , +16

Analyzing Learned Molecular Representations for Property Prediction

Kevin Yang, Kyle Swanson, Wengong Jin et al. · Journal of Chemical Information and Modeling · 2019 · 1.8K citations · Full text

, , +16

1–5 of 469

Authors

1.6K

  1. RB
    Regina Barzilay

    Massachusetts Institute of Technology, United States

    16 publications · 3.5K citations

    15

    h-index

  2. TJ
    Tommi Jaakkola

    Massachusetts Institute of Technology, United States

    16 publications · 3.5K citations

    15

    h-index

  3. WJ
    Wengong Jin

    Massachusetts Institute of Technology, United States

    14 publications · 3.8K citations

    13

    h-index

  4. AA
    Alán Aspuru‐Guzik

    Harvard University, United States

    10 publications · 3.2K citations

    10

    h-index

  5. CW
    Connor W. Coley

    Massachusetts Institute of Technology, United States

    10 publications · 2.3K citations

    10

    h-index

1–5 of 1.6K

Institutions

529

  1. Massachusetts Institute of Technology

    Cambridge, United States

    16 h-index

    59 publications

    5.7K citations

  2. Zhejiang University

    Hangzhou, China

    15 h-index

    83 publications

    6.6K citations

  3. Tsinghua University

    Beijing, China

    13 h-index

    34 publications

    2.2K citations

  4. Hunan University

    Changsha, China

    10 h-index

    33 publications

    2.8K citations

  5. Technische Universität Berlin

    Berlin, Germany

    10 h-index

    29 publications

    13.3K citations

  6. Tencent (China)

    Shenzhen, China

    10 h-index

    29 publications

    2.3K citations

  7. Central South University

    Changsha, China

    10 h-index

    26 publications

    1.8K citations

  8. University of Science and Technology of China

    Hefei, China

    9 h-index

    35 publications

    2.8K citations

1–8 of 529

Venues

  1. arXiv (Cornell University)

    Repository · 82 publications · 6.3K citations

    35

    h-index

  2. Journal of Chemical Information and Modeling

    JCIM · 36 publications · 5.7K citations

    25

    h-index

  3. ChemRxiv

    Repository · 29 publications · 1.7K citations

    20

    h-index

  4. Briefings in Bioinformatics

    18 publications · 1.1K citations

    17

    h-index

  5. The Journal of Chemical Physics

    15 publications · 3.4K citations

    15

    h-index

1–5