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    52 repositories

    • anthropic-cookbook

      Public
      A collection of notebooks/recipes showcasing some fun and effective ways of using Claude.
      Jupyter Notebook
      •
      MIT License
      •1.2k•0•0•0•Updated Oct 23, 2024Oct 23, 2024

    • courses

      Public
      Anthropic's educational courses
      Jupyter Notebook
      •
      Other
      •774•0•0•0•Updated Oct 11, 2024Oct 11, 2024

    • deep_learning_curriculum

      Public
      Language model alignment-focused deep learning curriculum
      110•0•0•0•Updated Sep 5, 2023Sep 5, 2023

    • nequip-example-extension

      Public
      Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.
      Python
      •
      MIT License
      •1•0•0•0•Updated Mar 24, 2023Mar 24, 2023

    • MolScribe

      Public
      Jupyter Notebook
      •
      MIT License
      •34•0•0•0•Updated Mar 16, 2023Mar 16, 2023

    • echem

      Public
      eChem: Jupyter book on theoretical chemistry
      22•0•0•0•Updated Mar 15, 2023Mar 15, 2023

    • scikit-matter

      Public
      A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •20•0•0•0•Updated Mar 14, 2023Mar 14, 2023

    • conformer_analysis

      Public
      Python
      •1•0•0•0•Updated Mar 10, 2023Mar 10, 2023

    • wzum-23

      Public
      Selected Machine Learning problems 2023
      Jupyter Notebook
      •
      MIT License
      •3•0•0•0•Updated Mar 10, 2023Mar 10, 2023

    • shapash

      Public
      🔅 Shapash makes Machine Learning models transparent and understandable by everyone
      Jupyter Notebook
      •
      Apache License 2.0
      •335•0•0•0•Updated Mar 10, 2023Mar 10, 2023

    • molstar

      Public
      A comprehensive macromolecular library
      TypeScript
      •
      MIT License
      •162•0•0•0•Updated Mar 10, 2023Mar 10, 2023

    • CHEM-4PB3

      Public
      Course nots for CHEM-4PB3 McMaster
      Jupyter Notebook
      •
      Other
      •1•1•0•0•Updated Mar 9, 2023Mar 9, 2023

    • scikit-mol

      Public
      scikit-learn classes for molecular vectorization using RDKit
      Jupyter Notebook
      •
      Apache License 2.0
      •21•0•0•0•Updated Mar 4, 2023Mar 4, 2023

    • deoxyfluorination_modeling

      Public
      Analysis code to model HTE deoxyfluorination dataset.
      Jupyter Notebook
      •2•0•0•0•Updated Mar 3, 2023Mar 3, 2023

    • mldd23

      Public
      The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
      Jupyter Notebook
      •17•0•0•0•Updated Mar 3, 2023Mar 3, 2023

    • trl

      Public
      Train transformer language models with reinforcement learning.
      Python
      •
      Apache License 2.0
      •1.6k•0•0•0•Updated Feb 28, 2023Feb 28, 2023

    • geometric-gnn-dojo

      Public
      Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.
      Jupyter Notebook
      •
      MIT License
      •46•0•0•0•Updated Feb 28, 2023Feb 28, 2023

    • deepchem

      Public
      Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
      Python
      •
      MIT License
      •1.7k•0•0•0•Updated Feb 21, 2023Feb 21, 2023

    • colab-db.github.io

      Public
      Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics
      Vue
      •
      MIT License
      •10•0•0•0•Updated Feb 21, 2023Feb 21, 2023

    • Rath

      Public
      Automated data exploratory analysis and visualization tools.
      TypeScript
      •
      GNU Affero General Public License v3.0
      •346•0•0•0•Updated Feb 20, 2023Feb 20, 2023

    • gpax

      Public
      Structured Gaussian Processes and Deep Kernel Learning
      Python
      •
      MIT License
      •28•0•0•0•Updated Feb 19, 2023Feb 19, 2023

    • causal-learn

      Public
      Causal Discovery for Python. Translation and extension of the Tetrad Java code.
      Python
      •
      MIT License
      •202•0•0•0•Updated Feb 17, 2023Feb 17, 2023

    • practical_cheminformatics_tutorials

      Public
      Practical Cheminformatics Tutorials
      Jupyter Notebook
      •
      MIT License
      •160•0•0•0•Updated Feb 7, 2023Feb 7, 2023

    • DIG

      Public
      A library for graph deep learning research
      Python
      •
      GNU General Public License v3.0
      •283•0•0•0•Updated Feb 6, 2023Feb 6, 2023

    • olorenchemengine

      Public
      OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.
      Python
      •
      GNU Affero General Public License v3.0
      •14•0•0•0•Updated Feb 3, 2023Feb 3, 2023

    • Applied-Deep-Learning

      Public
      Applied Deep Learning Course
      690•0•0•0•Updated Jan 28, 2023Jan 28, 2023

    • ml2022-23

      Public
      Materials for the 2022/23 edition of Machine Learning classes
      Jupyter Notebook
      •14•0•0•0•Updated Jan 23, 2023Jan 23, 2023

    • chemiscope

      Public
      An interactive structure/property explorer for materials and molecules
      TypeScript
      •
      BSD 3-Clause "New" or "Revised" License
      •35•0•0•0•Updated Jan 23, 2023Jan 23, 2023

    • GOOD

      Public
      GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]
      Python
      •
      GNU General Public License v3.0
      •19•0•0•0•Updated Jan 22, 2023Jan 22, 2023

    • ml_molsim

      Public
      Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
      Jupyter Notebook
      •
      MIT License
      •15•0•0•0•Updated Jan 17, 2023Jan 17, 2023