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75 ta ish

Ish: 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

    Maqola199691 iqtibos
    ABI

  2. Deep Residual Learning for Image Recognition

    Kaiming He, Xiangyu Zhang, Shaoqing Ren +1

    Maqola201690 iqtibos
    ABI

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

    Georg Kresse, J. Furthmüller

    Maqola199679 iqtibos
    ABI

  4. XGBoost

    Tianqi Chen, Carlos Guestrin

    MaqolaOchiq kirish201670 iqtibos
    ABI

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

    Georg Kresse, J. Furthmüller

    Maqola199638 iqtibos
    ABI

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

    David Weininger

    Maqola198824 iqtibos
    ABI

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

    Jürgen Häfner

    Maqola200817 iqtibos
    ABI

  8. Going deeper with convolutions

    Christian Szegedy, Wei Liu, Yangqing Jia +6

    Maqola201517 iqtibos
    ABI

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

    B. Hourahine, Bálint Aradi, Volker Blüm +36

    MaqolaOchiq kirish202015 iqtibos
    ABI

  10. Sarlavhasiz

    Boshqa14 iqtibos
    ABI

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

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

    Maqola199813 iqtibos
    ABI

  12. UMAP: Uniform Manifold Approximation and Projection

    Leland McInnes, John Healy, Nathaniel Saul +1

    Maqola20184 iqtibos
    ABI

  13. Numba

    Siu Kwan Lam, Antoine Pitrou, Stanley Seibert

    Maqola20152 iqtibos
    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

    MaqolaOchiq kirish20172 iqtibos
    ABI

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

    Jörg Behler, Michele Parrinello

    Maqola20072 iqtibos
    ABI

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

    Katja Hansen, Franziska Biegler, Raghunathan Ramakrishnan +4

    Maqola20152 iqtibos
    ABI

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

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

    Maqola20122 iqtibos
    ABI

  18. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  19. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  20. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  21. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  22. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  23. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  24. Sarlavhasiz

    Boshqa1 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa1 iqtibos
    ABI