AutoML for regression documentation added

hachmannlab · Sep 5, 2023 · ca0e155 · ca0e155
1 parent eab5483
commit ca0e155
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Showing 182 changed files with 196,992 additions and 6,360 deletions.
diff --git a/.DS_Store b/.DS_Store
diff --git a/.nojekyll b/.nojekyll
diff --git a/API/API.html b/API/API.html
diff --git a/API/CMLWContentsTable.html b/API/CMLWContentsTable.html
@@ -1,7 +1,7 @@
 <!DOCTYPE html>
 <html class="writer-html5" lang="en" >
 <head>
- <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
+ <meta charset="utf-8" /><meta name="generator" content="Docutils 0.17.1: http://docutils.sourceforge.net/" />
 
  <meta name="viewport" content="width=device-width, initial-scale=1.0" />
  <title>Table of Contents &mdash; ChemML documentation</title>
@@ -12,8 +12,9 @@
  <![endif]-->
 
  <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
+ <script src="../_static/jquery.js"></script>
+ <script src="../_static/underscore.js"></script>
  <script src="../_static/doctools.js"></script>
- <script src="../_static/sphinx_highlight.js"></script>
  <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
  <script src="https://unpkg.com/@jupyter-widgets/html-manager@^0.20.0/dist/embed-amd.js"></script>
  <script src="../_static/js/theme.js"></script>
@@ -28,15 +29,11 @@
  <nav data-toggle="wy-nav-shift" class="wy-nav-side">
  <div class="wy-side-scroll">
  <div class="wy-side-nav-search" >
-
-
-
- <a href="../index.html" class="icon icon-home">
- ChemML
+ <a href="../index.html" class="icon icon-home"> ChemML
  </a>
 <div role="search">
  <form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
- <input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
+ <input type="text" name="q" placeholder="Search docs" />
  <input type="hidden" name="check_keywords" value="yes" />
  <input type="hidden" name="area" value="default" />
  </form>
@@ -50,8 +47,8 @@
 <li class="toctree-l1"><a class="reference internal" href="../prepare_task/index.html">Prepare</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../model_task/index.html">Model</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../optimize_task/index.html">Optimize</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../explain_task/index.html">Explain</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../visualize_task/index.html">Visualize</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../automl_task/index.html">AutoML</a></li>
 </ul>
 <p class="caption" role="heading"><span class="caption-text">ChemML Wrapper</span></p>
 <ul>
@@ -88,10 +85,10 @@
  <div class="rst-content">
  <div role="navigation" aria-label="Page navigation">
  <ul class="wy-breadcrumbs">
- <li><a href="../index.html" class="icon icon-home" aria-label="Home"></a></li>
- <li class="breadcrumb-item"><a href="index.html">ChemML API</a></li>
- <li class="breadcrumb-item"><a href="API.html">Library API documentation</a></li>
- <li class="breadcrumb-item active">Table of Contents</li>
+ <li><a href="../index.html" class="icon icon-home"></a> &raquo;</li>
+ <li><a href="index.html">ChemML API</a> &raquo;</li>
+ <li><a href="API.html">Library API documentation</a> &raquo;</li>
+ <li>Table of Contents</li>
  <li class="wy-breadcrumbs-aside">
  <a href="../_sources/API/CMLWContentsTable.rst.txt" rel="nofollow"> View page source</a>
  </li>
@@ -101,8 +98,32 @@
  <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
  <div itemprop="articleBody">
 
- <section id="table-of-contents">
-<span id="chemml-wrapper-table"></span><h1>Table of Contents<a class="headerlink" href="#table-of-contents" title="Permalink to this heading"></a></h1>
+
+<style>
+/* CSS overrides for sphinx_rtd_theme */
+
+/* 24px margin */
+.nbinput.nblast.container,
+.nboutput.nblast.container {
+ margin-bottom: 19px; /* padding has already 5px */
+}
+
+/* ... except between code cells! */
+.nblast.container + .nbinput.container {
+ margin-top: -19px;
+}
+
+.admonition > p:before {
+ margin-right: 4px; /* make room for the exclamation icon */
+}
+
+/* Fix math alignment, see https://github.com/rtfd/sphinx_rtd_theme/pull/686 */
+.math {
+ text-align: unset;
+}
+</style>
+<section id="table-of-contents">
+<span id="chemml-wrapper-table"></span><h1>Table of Contents<a class="headerlink" href="#table-of-contents" title="Permalink to this headline"></a></h1>
 <p>This is a complete list of all the methods that are available through ChemML Wrapper interface.</p>
 <dl class="simple">
 <dt>Table’s columns describe:</dt><dd><ul class="simple">
@@ -115,6 +136,14 @@
 </dl>
 <table class="docutils align-left" id="id1">
 <caption><span class="caption-text">Table of contents</span><a class="headerlink" href="#id1" title="Permalink to this table"></a></caption>
+<colgroup>
+<col style="width: 17%" />
+<col style="width: 17%" />
+<col style="width: 17%" />
+<col style="width: 17%" />
+<col style="width: 17%" />
+<col style="width: 17%" />
+</colgroup>
 <thead>
 <tr class="row-odd"><th class="head"><p>task</p></th>
 <th class="head"><p>subtask</p></th>

diff --git a/API/CMLWReference.html b/API/CMLWReference.html
@@ -1,7 +1,7 @@
 <!DOCTYPE html>
 <html class="writer-html5" lang="en" >
 <head>
- <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
+ <meta charset="utf-8" /><meta name="generator" content="Docutils 0.17.1: http://docutils.sourceforge.net/" />
 
  <meta name="viewport" content="width=device-width, initial-scale=1.0" />
  <title>Wrapper Reference &mdash; ChemML documentation</title>
@@ -12,8 +12,9 @@
  <![endif]-->
 
  <script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
+ <script src="../_static/jquery.js"></script>
+ <script src="../_static/underscore.js"></script>
  <script src="../_static/doctools.js"></script>
- <script src="../_static/sphinx_highlight.js"></script>
  <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
  <script src="https://unpkg.com/@jupyter-widgets/html-manager@^0.20.0/dist/embed-amd.js"></script>
  <script src="../_static/js/theme.js"></script>
@@ -28,15 +29,11 @@
  <nav data-toggle="wy-nav-shift" class="wy-nav-side">
  <div class="wy-side-scroll">
  <div class="wy-side-nav-search" >
-
-
-
- <a href="../index.html" class="icon icon-home">
- ChemML
+ <a href="../index.html" class="icon icon-home"> ChemML
  </a>
 <div role="search">
  <form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
- <input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
+ <input type="text" name="q" placeholder="Search docs" />
  <input type="hidden" name="check_keywords" value="yes" />
  <input type="hidden" name="area" value="default" />
  </form>
@@ -50,8 +47,8 @@
 <li class="toctree-l1"><a class="reference internal" href="../prepare_task/index.html">Prepare</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../model_task/index.html">Model</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../optimize_task/index.html">Optimize</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../explain_task/index.html">Explain</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../visualize_task/index.html">Visualize</a></li>
+<li class="toctree-l1"><a class="reference internal" href="../automl_task/index.html">AutoML</a></li>
 </ul>
 <p class="caption" role="heading"><span class="caption-text">ChemML Wrapper</span></p>
 <ul>
@@ -96,10 +93,10 @@
  <div class="rst-content">
  <div role="navigation" aria-label="Page navigation">
  <ul class="wy-breadcrumbs">
- <li><a href="../index.html" class="icon icon-home" aria-label="Home"></a></li>
- <li class="breadcrumb-item"><a href="index.html">ChemML API</a></li>
- <li class="breadcrumb-item"><a href="API.html">Library API documentation</a></li>
- <li class="breadcrumb-item active">Wrapper Reference</li>
+ <li><a href="../index.html" class="icon icon-home"></a> &raquo;</li>
+ <li><a href="index.html">ChemML API</a> &raquo;</li>
+ <li><a href="API.html">Library API documentation</a> &raquo;</li>
+ <li>Wrapper Reference</li>
  <li class="wy-breadcrumbs-aside">
  <a href="../_sources/API/CMLWReference.rst.txt" rel="nofollow"> View page source</a>
  </li>
@@ -109,10 +106,34 @@
  <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
  <div itemprop="articleBody">
 
- <section id="wrapper-reference">
-<span id="chemml-wrapper-reference"></span><h1>Wrapper Reference<a class="headerlink" href="#wrapper-reference" title="Permalink to this heading"></a></h1>
+
+<style>
+/* CSS overrides for sphinx_rtd_theme */
+
+/* 24px margin */
+.nbinput.nblast.container,
+.nboutput.nblast.container {
+ margin-bottom: 19px; /* padding has already 5px */
+}
+
+/* ... except between code cells! */
+.nblast.container + .nbinput.container {
+ margin-top: -19px;
+}
+
+.admonition > p:before {
+ margin-right: 4px; /* make room for the exclamation icon */
+}
+
+/* Fix math alignment, see https://github.com/rtfd/sphinx_rtd_theme/pull/686 */
+.math {
+ text-align: unset;
+}
+</style>
+<section id="wrapper-reference">
+<span id="chemml-wrapper-reference"></span><h1>Wrapper Reference<a class="headerlink" href="#wrapper-reference" title="Permalink to this headline"></a></h1>
 <section id="input">
-<h2>Input<a class="headerlink" href="#input" title="Permalink to this heading"></a></h2>
+<h2>Input<a class="headerlink" href="#input" title="Permalink to this headline"></a></h2>
 <div class="toctree-wrapper compound">
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="include_CMLWR1Enter.html">ConvertFile</a></li>
@@ -129,7 +150,7 @@ <h2>Input<a class="headerlink" href="#input" title="Permalink to this heading">
 </div>
 </section>
 <section id="represent">
-<h2>Represent<a class="headerlink" href="#represent" title="Permalink to this heading"></a></h2>
+<h2>Represent<a class="headerlink" href="#represent" title="Permalink to this headline"></a></h2>
 <div class="toctree-wrapper compound">
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="include_CMLWR2Represent.html">APEAttributeGenerator</a></li>
@@ -166,7 +187,7 @@ <h2>Represent<a class="headerlink" href="#represent" title="Permalink to this he
 </div>
 </section>
 <section id="prepare">
-<h2>Prepare<a class="headerlink" href="#prepare" title="Permalink to this heading"></a></h2>
+<h2>Prepare<a class="headerlink" href="#prepare" title="Permalink to this headline"></a></h2>
 <div class="toctree-wrapper compound">
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="include_CMLWR3Prepare.html">ConstantColumns</a></li>
@@ -194,7 +215,7 @@ <h2>Prepare<a class="headerlink" href="#prepare" title="Permalink to this headin
 </div>
 </section>
 <section id="model">
-<h2>Model<a class="headerlink" href="#model" title="Permalink to this heading"></a></h2>
+<h2>Model<a class="headerlink" href="#model" title="Permalink to this headline"></a></h2>
 <div class="toctree-wrapper compound">
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="include_CMLWR4Model.html">MLP</a></li>
@@ -220,7 +241,7 @@ <h2>Model<a class="headerlink" href="#model" title="Permalink to this heading">
 </div>
 </section>
 <section id="optimize">
-<h2>Optimize<a class="headerlink" href="#optimize" title="Permalink to this heading"></a></h2>
+<h2>Optimize<a class="headerlink" href="#optimize" title="Permalink to this headline"></a></h2>
 <div class="toctree-wrapper compound">
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="include_CMLWR5Search.html">GridSearchCV</a></li>
@@ -234,7 +255,7 @@ <h2>Optimize<a class="headerlink" href="#optimize" title="Permalink to this head
 </div>
 </section>
 <section id="visualize">
-<h2>Visualize<a class="headerlink" href="#visualize" title="Permalink to this heading"></a></h2>
+<h2>Visualize<a class="headerlink" href="#visualize" title="Permalink to this headline"></a></h2>
 <div class="toctree-wrapper compound">
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="include_CMLWR7Visualize.html">decorator</a></li>