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@digitalmoleculardesign

DMDS

GitHub Organization for the course "Digital Molecular Design Studio" at Carnegie Mellon University

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  1. CHEM-4PB3 CHEM-4PB3 Public

    Forked from RodrigoAVargasHdz/CHEM-4PB3

    Course nots for CHEM-4PB3 McMaster

    Jupyter Notebook 1

  2. DIG DIG Public

    Forked from divelab/DIG

    A library for graph deep learning research

    Python

  3. GOOD GOOD Public

    Forked from divelab/GOOD

    GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]

    Python

  4. MoleculeX MoleculeX Public

    Forked from divelab/MoleculeX

    Python

  5. xtb4stda xtb4stda Public

    Forked from grimme-lab/xtb4stda

    sTDA-xTB Hamiltonian for ground state

    Fortran

  6. colab-db.github.io colab-db.github.io Public

    Forked from colab-db/colab-db.github.io

    Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics

    Vue

Repositories

Showing 10 of 52 repositories
  • anthropic-cookbook Public Forked from anthropics/anthropic-cookbook

    A collection of notebooks/recipes showcasing some fun and effective ways of using Claude.

    digitalmoleculardesign/anthropic-cookbook’s past year of commit activity
    Jupyter Notebook 0 MIT 1,296 0 0 Updated Oct 23, 2024
  • courses Public Forked from anthropics/courses

    Anthropic's educational courses

    digitalmoleculardesign/courses’s past year of commit activity
    Jupyter Notebook 0 779 0 0 Updated Oct 11, 2024
  • deep_learning_curriculum Public Forked from jacobhilton/deep_learning_curriculum

    Language model alignment-focused deep learning curriculum

    digitalmoleculardesign/deep_learning_curriculum’s past year of commit activity
    0 109 0 0 Updated Sep 5, 2023
  • nequip-example-extension Public Forked from mir-group/nequip-example-extension

    Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.

    digitalmoleculardesign/nequip-example-extension’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Mar 24, 2023
  • MolScribe Public Forked from thomas0809/MolScribe
    digitalmoleculardesign/MolScribe’s past year of commit activity
    Jupyter Notebook 0 MIT 34 0 0 Updated Mar 16, 2023
  • echem Public Forked from kthpanor/echem

    eChem: Jupyter book on theoretical chemistry

    digitalmoleculardesign/echem’s past year of commit activity
    0 22 0 0 Updated Mar 15, 2023
  • scikit-matter Public Forked from scikit-learn-contrib/scikit-matter

    A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

    digitalmoleculardesign/scikit-matter’s past year of commit activity
    Python 0 BSD-3-Clause 20 0 0 Updated Mar 14, 2023
  • conformer_analysis Public Forked from dkoes/conformer_analysis
    digitalmoleculardesign/conformer_analysis’s past year of commit activity
    Python 0 1 0 0 Updated Mar 10, 2023
  • wzum-23 Public Forked from Kannute/wzum-23

    Selected Machine Learning problems 2023

    digitalmoleculardesign/wzum-23’s past year of commit activity
    Jupyter Notebook 0 MIT 3 0 0 Updated Mar 10, 2023
  • shapash Public Forked from MAIF/shapash

    🔅 Shapash makes Machine Learning models transparent and understandable by everyone

    digitalmoleculardesign/shapash’s past year of commit activity
    Jupyter Notebook 0 Apache-2.0 337 0 0 Updated Mar 10, 2023
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