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  • Notebook for the Bayesian Optimization (quick) tutorial

    Jupyter Notebook Updated Apr 7, 2021
  • mol2vec Public

    Forked from samoturk/mol2vec

    Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

    Python BSD 3-Clause "New" or "Revised" License Updated Nov 22, 2018
  • cclib Public

    Forked from cclib/cclib

    Parsers and algorithms for computational chemistry logfiles

    Python BSD 3-Clause "New" or "Revised" License Updated Mar 4, 2017
  • keras Public

    Forked from keras-team/keras

    Deep Learning library for Python. Convnets, recurrent neural networks, and more. Runs on Theano or TensorFlow.

    Python Other Updated Jan 18, 2017
  • Website

    HTML Updated Nov 15, 2016
  • Autoencoder network for learning a continuous representation of molecular structures.

    Python MIT License Updated Oct 25, 2016
  • build and test recipes for conda

    C++ Other Updated Sep 21, 2016
  • { Personal } Jekyll theme.

    HTML MIT License Updated Jun 22, 2016
  • galvani Public

    Forked from echemdata/galvani

    Read proprietary file formats from electrochemical test stations

    Python GNU General Public License v3.0 Updated Dec 13, 2015
  • speck Public

    Forked from wwwtyro/speck

    Browser-based WebGL molecule renderer with the goal of producing figures that are as attractive as they are practical.

    JavaScript The Unlicense Updated Oct 26, 2015