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<!DOCTYPE html>
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<title>QML: A Python Toolkit for Quantum Machine Learning — QML 0.4.0 documentation</title>
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<p class="caption"><span class="caption-text">GETTING STARTED:</span></p>
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<li class="toctree-l1"><a class="reference internal" href="installation.html">Installing QML</a></li>
<li class="toctree-l1"><a class="reference internal" href="citation.html">Citing use of QML</a></li>
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<p><a class="reference external" href="https://travis-ci.org/qmlcode/qml"><img alt="Build Status" src="https://travis-ci.org/qmlcode/qml.svg?branch=master" /></a> <a class="reference external" href="https://badge.fury.io/py/qml"><img alt="Pypi" src="https://badge.fury.io/py/qml.svg" /></a> <a class="reference external" href="https://zenodo.org/badge/latestdoi/89045103"><img alt="doi" src="https://zenodo.org/badge/89045103.svg" /></a> <a class="reference external" href="https://github.com/qmlcode/qml"><img alt="Beta" src="http://i.imgur.com/5fMAeek.jpg" style="width: 90px;" /></a></p>
<div class="section" id="qml-a-python-toolkit-for-quantum-machine-learning">
<h1>QML: A Python Toolkit for Quantum Machine Learning<a class="headerlink" href="#qml-a-python-toolkit-for-quantum-machine-learning" title="Permalink to this headline">¶</a></h1>
<p>QML is a Python2/3-compatible toolkit for representation learning of
properties of molecules and solids. QML is not a high-level framework
where you can do <code class="docutils literal notranslate"><span class="pre">model.train()</span></code>, but supplies the building blocks to
carry out efficient and accurate machine learning on chemical compounds.
As such, the goal is to provide usable and efficient implementations of
concepts such as representations and kernels.</p>
<div class="section" id="current-list-of-contributors">
<h2>Current list of contributors:<a class="headerlink" href="#current-list-of-contributors" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li>Anders S. Christensen (University of Basel)</li>
<li>Lars A. Bratholm (University of Bristol)</li>
<li>Jimmy C. Kromann (University of Basel)</li>
<li>Silvia Amabilino (University of Bristol)</li>
<li>Felix A. Faber (University of Basel)</li>
<li>Bing Huang (University of Basel)</li>
<li>Alexandre Tkatchenko (University of Luxembourg)</li>
<li>Klaus-Robert Muller (Technische Universität Berlin/Korea University)</li>
<li>David R. Glowacki (University of Bristol)</li>
<li><ol class="first upperalpha" start="15">
<li>Anatole von Lilienfeld (University of Basel)</li>
</ol>
</li>
</ul>
</div>
<div class="section" id="code-development">
<h2>Code development<a class="headerlink" href="#code-development" title="Permalink to this headline">¶</a></h2>
<p>The QML code is developed through our GitHub repository:</p>
<div class="section" id="https-github-com-qmlcode-qml">
<h3><a class="reference external" href="https://github.com/qmlcode/qml">https://github.com/qmlcode/qml</a><a class="headerlink" href="#https-github-com-qmlcode-qml" title="Permalink to this headline">¶</a></h3>
<p>Please add you code to QML by forking and making pull-requests to the “develop” branch.
Every now and then develop branch is pushed to the “master” branch and automatically deployed to PyPI, where the latest stable version is hosted.</p>
<p>See the “Installing QML” page for up-to-date installation instructions.</p>
</div>
<div class="section" id="citing-qml">
<h3>Citing QML:<a class="headerlink" href="#citing-qml" title="Permalink to this headline">¶</a></h3>
<p>Until the preprint is available from arXiv, please cite use of QML as:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">AS</span> <span class="n">Christensen</span><span class="p">,</span> <span class="n">FA</span> <span class="n">Faber</span><span class="p">,</span> <span class="n">B</span> <span class="n">Huang</span><span class="p">,</span> <span class="n">LA</span> <span class="n">Bratholm</span><span class="p">,</span> <span class="n">A</span> <span class="n">Tkatchenko</span><span class="p">,</span> <span class="n">KR</span> <span class="n">Muller</span><span class="p">,</span> <span class="n">OA</span> <span class="n">von</span> <span class="n">Lilienfeld</span> <span class="p">(</span><span class="mi">2017</span><span class="p">)</span> <span class="s2">"QML: A Python Toolkit for Quantum Machine Learning"</span> <span class="n">https</span><span class="p">:</span><span class="o">//</span><span class="n">github</span><span class="o">.</span><span class="n">com</span><span class="o">/</span><span class="n">qmlcode</span><span class="o">/</span><span class="n">qml</span>
</pre></div>
</div>
<p>For citation of the individual procedures of QML, please see the “Citing use of QML” section.</p>
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<p class="caption"><span class="caption-text">GETTING STARTED:</span><a class="headerlink" href="#index" title="Permalink to this toctree">¶</a></p>
<ul>
<li class="toctree-l1"><a class="reference internal" href="installation.html">Installing QML</a><ul>
<li class="toctree-l2"><a class="reference internal" href="installation.html#installing-via-pip">Installing via <code class="docutils literal notranslate"><span class="pre">pip</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="installation.html#installing-via-with-intel-compilers">Installing via with Intel compilers</a></li>
<li class="toctree-l2"><a class="reference internal" href="installation.html#note-on-apple-mac-support">Note on Apple/Mac support</a></li>
<li class="toctree-l2"><a class="reference internal" href="installation.html#report-bugs">Report Bugs</a></li>
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<li class="toctree-l2"><a class="reference internal" href="tutorial.html#exercise-1-representations">Exercise 1: Representations</a></li>
<li class="toctree-l2"><a class="reference internal" href="tutorial.html#exercise-2-kernels">Exercise 2: Kernels</a></li>
<li class="toctree-l2"><a class="reference internal" href="tutorial.html#exercise-3-regression">Exercise 3: Regression</a></li>
<li class="toctree-l2"><a class="reference internal" href="tutorial.html#exercise-4-prediction">Exercise 4: Prediction</a></li>
<li class="toctree-l2"><a class="reference internal" href="tutorial.html#exercise-5-learning-curves">Exercise 5: Learning curves</a></li>
<li class="toctree-l2"><a class="reference internal" href="tutorial.html#exercise-6-delta-learning">Exercise 6: Delta learning</a></li>
<li class="toctree-l2"><a class="reference internal" href="tutorial.html#references">References</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="examples.html">Examples</a><ul>
<li class="toctree-l2"><a class="reference internal" href="examples.html#generating-representations-using-the-compound-class">Generating representations using the <code class="docutils literal notranslate"><span class="pre">Compound</span></code> class</a></li>
<li class="toctree-l2"><a class="reference internal" href="examples.html#generating-representations-via-the-qml-representations-module">Generating representations via the <code class="docutils literal notranslate"><span class="pre">qml.representations</span></code> module</a></li>
<li class="toctree-l2"><a class="reference internal" href="examples.html#calculating-a-gaussian-kernel">Calculating a Gaussian kernel</a></li>
<li class="toctree-l2"><a class="reference internal" href="examples.html#calculating-a-gaussian-kernel-using-a-local-representation">Calculating a Gaussian kernel using a local representation</a></li>
<li class="toctree-l2"><a class="reference internal" href="examples.html#generating-the-slatm-representation">Generating the SLATM representation</a></li>
<li class="toctree-l2"><a class="reference internal" href="examples.html#generating-the-fchl-representation">Generating the FCHL representation</a></li>
<li class="toctree-l2"><a class="reference internal" href="examples.html#generating-the-fchl-kernel">Generating the FCHL kernel</a></li>
</ul>
</li>
</ul>
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<div class="toctree-wrapper compound" id="qml">
<p class="caption"><span class="caption-text">SOURCE DOCUMENTATION:</span><a class="headerlink" href="#qml" title="Permalink to this toctree">¶</a></p>
<ul>
<li class="toctree-l1"><a class="reference internal" href="qml.html">Python API documentation</a><ul>
<li class="toctree-l2"><a class="reference internal" href="qml.html#module-qml.representations">qml.representations module</a></li>
<li class="toctree-l2"><a class="reference internal" href="qml.html#module-qml.kernels">qml.kernels module</a></li>
<li class="toctree-l2"><a class="reference internal" href="qml.html#module-qml.distance">qml.distance module</a></li>
<li class="toctree-l2"><a class="reference internal" href="qml.html#module-qml.math">qml.math module</a></li>
<li class="toctree-l2"><a class="reference internal" href="qml.html#qml-compound-class">qml.Compound class</a></li>
<li class="toctree-l2"><a class="reference internal" href="qml.html#module-qml.fchl">qml.fchl module</a></li>
<li class="toctree-l2"><a class="reference internal" href="qml.html#module-qml.wrappers">qml.wrappers module</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div class="section" id="license">
<h3>License:<a class="headerlink" href="#license" title="Permalink to this headline">¶</a></h3>
<p>QML is freely available under the terms of the MIT license.</p>
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