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Иш: GrapheNet: a deep learning framework for predicting the physical and electronic properties of nanographenes using images

  1. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Мақола199677 иқтибос
    ABI

  2. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Мақола199664 иқтибос
    ABI

  3. Deep Residual Learning for Image Recognition

    Kaiming He, Xiangyu Zhang, Shaoqing Ren +1

    Мақола201661 иқтибос
    ABI

  4. XGBoost

    Tianqi Chen, Carlos Guestrin

    Мақола201639 иқтибос
    ABI

  5. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Мақола199633 иқтибос
    ABI

  6. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

    David Weininger

    Мақола198819 иқтибос
    ABI

  7. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

    B. Hourahine, Bálint Aradi, Volker Blüm +36

    Мақола202014 иқтибос
    ABI

  8. <i>Ab‐initio</i>simulations of materials using VASP: Density‐functional theory and beyond

    Jürgen Häfner

    Мақола200813 иқтибос
    ABI

  9. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

    Marcus Elstner, D. Porezag, G. Jungnickel +5

    Мақола199812 иқтибос
    ABI

  10. Сарлавҳасиз

    Бошқа12 иқтибос
    ABI

  11. Going deeper with convolutions

    Christian Szegedy, Wei Liu, Yangqing Jia +6

    Мақола201511 иқтибос
    ABI

  12. UMAP: Uniform Manifold Approximation and Projection

    Leland McInnes, John Healy, Nathaniel Saul +1

    Мақола20183 иқтибос
    ABI

  13. Numba

    Siu Kwan Lam, Antoine Pitrou, Stanley Seibert

    Мақола20152 иқтибос
    ABI

  14. Morphology and Electronic Properties of <i>N</i>,<i>N</i>′-Ditridecylperylene-3,4,9,10-tetracarboxylic Diimide Layered Aggregates: From Structural Predictions to Charge Transport

    Andrea Lorenzoni, Michele Muccini, Francesco Mercuri

    Мақола20172 иқтибос
    ABI

  15. Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

    Jörg Behler, Michele Parrinello

    Мақола20072 иқтибос
    ABI

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

    Katja Hansen, Franziska Biegler, Raghunathan Ramakrishnan +4

    Мақола20152 иқтибос
    ABI

  17. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

    Matthias Rupp, Alexandre Tkatchenko, Klaus‐Robert Müller +1

    Мақола20122 иқтибос
    ABI

  18. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  19. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  20. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  21. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  22. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  23. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  24. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI

  25. Сарлавҳасиз

    Бошқа1 иқтибос
    ABI