Concepedia

Machine Learning-assisted Design

Machine Learning-Assisted Design is a computational methodology within de novo drug design that leverages machine learning models to iteratively generate, evaluate, and optimize novel molecular structures by learning from chemical and biological data.

747

Publications

56.2K

Citations

3.6K

Authors

1.1K

Institutions

Publications per year

2017–2026

699

Parents

Publications

747

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

Materials discovery and design using machine learning

Yue Liu, Tianlu Zhao, Wangwei Ju et al. · Journal of Materiomics · 2017 · 1.2K citations · Full text

, , +16

Deep reinforcement learning for de novo drug design

Science Advances · 2018 · 1.1K citations · Full text

, , +12

Prediction of Organic Reaction Outcomes Using Machine Learning

Connor W. Coley, Regina Barzilay, Tommi Jaakkola et al. · ACS Central Science · 2017 · 823 citations · Full text

, , +15

Controlling an organic synthesis robot with machine learning to search for new reactivity

Jarosław M. Granda, Liva Donina, Vincenza Dragone et al. · Nature · 2018 · 776 citations · Full text

, , +12

1–5 of 747

Authors

3.6K

  1. GS
    Gisbert Schneider

    ETH Zurich, Switzerland

    13 publications · 1.1K citations

    13

    h-index

  2. AA
    Alán Aspuru‐Guzik

    Harvard University, United States

    13 publications · 3.6K citations

    12

    h-index

  3. DM
    Daniel Merk

    Goethe University Frankfurt, Germany

    10 publications · 907 citations

    10

    h-index

  4. OE
    Ola Engkvist

    AstraZeneca (Sweden), Sweden

    10 publications · 1K citations

    10

    h-index

  5. FG
    Francesca Grisoni

    University of Milano-Bicocca, Italy

    9 publications · 946 citations

    9

    h-index

1–5 of 3.6K

Institutions

1.1K

  1. Massachusetts Institute of Technology

    Cambridge, United States

    29 h-index

    131 publications

    18.6K citations

  2. Chinese Academy of Sciences

    Beijing, China

    19 h-index

    95 publications

    3.6K citations

  3. ETH Zurich

    Zurich, Switzerland

    18 h-index

    67 publications

    5.3K citations

  4. University of Toronto

    Toronto, Canada

    14 h-index

    64 publications

    8.9K citations

  5. Stanford University

    Stanford, United States

    13 h-index

    41 publications

    4K citations

  6. University of Cambridge

    Cambridge, United Kingdom

    13 h-index

    33 publications

    5K citations

  7. Zhejiang University

    Hangzhou, China

    12 h-index

    51 publications

    2.7K citations

  8. National Institute for Materials Science

    Tsukuba, Japan

    12 h-index

    38 publications

    6.7K citations

1–8 of 1.1K

Venues

  1. Nature Communications

    22 publications · 2.1K citations

    20

    h-index

  2. Journal of Chemical Information and Modeling

    JCIM · 29 publications · 2.5K citations

    20

    h-index

  3. ACS Applied Materials & Interfaces

    15 publications · 987 citations

    14

    h-index

  4. arXiv (Cornell University)

    Repository · 12 publications · 1.1K citations

    11

    h-index

  5. Journal of Cheminformatics

    11 publications · 1.3K citations

    11

    h-index

1–5