leojklarner/gauche
This branch is 1 commit ahead of, 343 commits behind main.
Folders and files
| Name | Name | Last commit date | ||
|---|---|---|---|---|
Repository files navigation
<!doctype html>
<html class="no-js" lang="en" data-content_root="./">
<head><meta charset="utf-8"/>
<meta name="viewport" content="width=device-width,initial-scale=1"/>
<meta name="color-scheme" content="light dark"><meta name="viewport" content="width=device-width, initial-scale=1" />
<meta property="og:title" content="<no title>" />
<meta property="og:type" content="website" />
<meta property="og:url" content="readme.html" />
<meta property="og:site_name" content="GAUCHE" />
<meta property="og:image:width" content="1146" />
<meta property="og:image:height" content="600" />
<meta property="og:image" content="/_images/social_previews/summary_readme_070db2c3.png" />
<meta property="og:image:alt" content="" />
<meta name="twitter:card" content="summary_large_image" />
<link rel="index" title="Index" href="genindex.html" /><link rel="search" title="Search" href="search.html" />
<!-- Generated with Sphinx 7.2.6 and Furo 2023.09.10 -->
<title><no title> - GAUCHE documentation</title>
<link rel="stylesheet" type="text/css" href="_static/pygments.css?v=a746c00c" />
<link rel="stylesheet" type="text/css" href="_static/styles/furo.css?v=135e06be" />
<link rel="stylesheet" type="text/css" href="_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="_static/tabs.css?v=4c969af8" />
<link rel="stylesheet" type="text/css" href="_static/sphinx-codeautolink.css?v=125d5c1c" />
<link rel="stylesheet" type="text/css" href="_static/styles/furo-extensions.css?v=36a5483c" />
<style>
body {
--color-code-background: #f8f8f8;
--color-code-foreground: black;
}
@media not print {
body[data-theme="dark"] {
--color-code-background: #202020;
--color-code-foreground: #d0d0d0;
}
@media (prefers-color-scheme: dark) {
body:not([data-theme="light"]) {
--color-code-background: #202020;
--color-code-foreground: #d0d0d0;
}
}
}
</style></head>
<body>
<script>
document.body.dataset.theme = localStorage.getItem("theme") || "auto";
</script>
<svg xmlns="http://www.w3.org/2000/svg" style="display: none;">
<symbol id="svg-toc" viewBox="0 0 24 24">
<title>Contents</title>
<svg stroke="currentColor" fill="currentColor" stroke-width="0" viewBox="0 0 1024 1024">
<path d="M408 442h480c4.4 0 8-3.6 8-8v-56c0-4.4-3.6-8-8-8H408c-4.4 0-8 3.6-8 8v56c0 4.4 3.6 8 8 8zm-8 204c0 4.4 3.6 8 8 8h480c4.4 0 8-3.6 8-8v-56c0-4.4-3.6-8-8-8H408c-4.4 0-8 3.6-8 8v56zm504-486H120c-4.4 0-8 3.6-8 8v56c0 4.4 3.6 8 8 8h784c4.4 0 8-3.6 8-8v-56c0-4.4-3.6-8-8-8zm0 632H120c-4.4 0-8 3.6-8 8v56c0 4.4 3.6 8 8 8h784c4.4 0 8-3.6 8-8v-56c0-4.4-3.6-8-8-8zM115.4 518.9L271.7 642c5.8 4.6 14.4.5 14.4-6.9V388.9c0-7.4-8.5-11.5-14.4-6.9L115.4 505.1a8.74 8.74 0 0 0 0 13.8z"/>
</svg>
</symbol>
<symbol id="svg-menu" viewBox="0 0 24 24">
<title>Menu</title>
<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24" fill="none" stroke="currentColor"
stroke-width="2" stroke-linecap="round" stroke-linejoin="round" class="feather-menu">
<line x1="3" y1="12" x2="21" y2="12"></line>
<line x1="3" y1="6" x2="21" y2="6"></line>
<line x1="3" y1="18" x2="21" y2="18"></line>
</svg>
</symbol>
<symbol id="svg-arrow-right" viewBox="0 0 24 24">
<title>Expand</title>
<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24" fill="none" stroke="currentColor"
stroke-width="2" stroke-linecap="round" stroke-linejoin="round" class="feather-chevron-right">
<polyline points="9 18 15 12 9 6"></polyline>
</svg>
</symbol>
<symbol id="svg-sun" viewBox="0 0 24 24">
<title>Light mode</title>
<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24" fill="none" stroke="currentColor"
stroke-width="1.5" stroke-linecap="round" stroke-linejoin="round" class="feather-sun">
<circle cx="12" cy="12" r="5"></circle>
<line x1="12" y1="1" x2="12" y2="3"></line>
<line x1="12" y1="21" x2="12" y2="23"></line>
<line x1="4.22" y1="4.22" x2="5.64" y2="5.64"></line>
<line x1="18.36" y1="18.36" x2="19.78" y2="19.78"></line>
<line x1="1" y1="12" x2="3" y2="12"></line>
<line x1="21" y1="12" x2="23" y2="12"></line>
<line x1="4.22" y1="19.78" x2="5.64" y2="18.36"></line>
<line x1="18.36" y1="5.64" x2="19.78" y2="4.22"></line>
</svg>
</symbol>
<symbol id="svg-moon" viewBox="0 0 24 24">
<title>Dark mode</title>
<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24" fill="none" stroke="currentColor"
stroke-width="1.5" stroke-linecap="round" stroke-linejoin="round" class="icon-tabler-moon">
<path stroke="none" d="M0 0h24v24H0z" fill="none" />
<path d="M12 3c.132 0 .263 0 .393 0a7.5 7.5 0 0 0 7.92 12.446a9 9 0 1 1 -8.313 -12.454z" />
</svg>
</symbol>
<symbol id="svg-sun-half" viewBox="0 0 24 24">
<title>Auto light/dark mode</title>
<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24" fill="none" stroke="currentColor"
stroke-width="1.5" stroke-linecap="round" stroke-linejoin="round" class="icon-tabler-shadow">
<path stroke="none" d="M0 0h24v24H0z" fill="none"/>
<circle cx="12" cy="12" r="9" />
<path d="M13 12h5" />
<path d="M13 15h4" />
<path d="M13 18h1" />
<path d="M13 9h4" />
<path d="M13 6h1" />
</svg>
</symbol>
</svg>
<input type="checkbox" class="sidebar-toggle" name="__navigation" id="__navigation">
<input type="checkbox" class="sidebar-toggle" name="__toc" id="__toc">
<label class="overlay sidebar-overlay" for="__navigation">
<div class="visually-hidden">Hide navigation sidebar</div>
</label>
<label class="overlay toc-overlay" for="__toc">
<div class="visually-hidden">Hide table of contents sidebar</div>
</label>
<div class="page">
<header class="mobile-header">
<div class="header-left">
<label class="nav-overlay-icon" for="__navigation">
<div class="visually-hidden">Toggle site navigation sidebar</div>
<i class="icon"><svg><use href="#svg-menu"></use></svg></i>
</label>
</div>
<div class="header-center">
<a href="index.html"><div class="brand">GAUCHE documentation</div></a>
</div>
<div class="header-right">
<div class="theme-toggle-container theme-toggle-header">
<button class="theme-toggle">
<div class="visually-hidden">Toggle Light / Dark / Auto color theme</div>
<svg class="theme-icon-when-auto"><use href="#svg-sun-half"></use></svg>
<svg class="theme-icon-when-dark"><use href="#svg-moon"></use></svg>
<svg class="theme-icon-when-light"><use href="#svg-sun"></use></svg>
</button>
</div>
<label class="toc-overlay-icon toc-header-icon no-toc" for="__toc">
<div class="visually-hidden">Toggle table of contents sidebar</div>
<i class="icon"><svg><use href="#svg-toc"></use></svg></i>
</label>
</div>
</header>
<aside class="sidebar-drawer">
<div class="sidebar-container">
<div class="sidebar-sticky"><a class="sidebar-brand" href="index.html">
<span class="sidebar-brand-text">GAUCHE documentation</span>
</a><form class="sidebar-search-container" method="get" action="search.html" role="search">
<input class="sidebar-search" placeholder="Search" name="q" aria-label="Search">
<input type="hidden" name="check_keywords" value="yes">
<input type="hidden" name="area" value="default">
</form>
<div id="searchbox"></div><div class="sidebar-scroll"><div class="sidebar-tree">
<ul>
<li class="toctree-l1"><a class="reference internal" href="notebooks/loading_and_featurising_molecules.html">Loading and Featurising Molecular Data</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/gp_regression_on_molecules.html">GP Regression on Molecules</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/bayesian_optimisation_over_molecules.html">Bayesian Optimisation Over Molecules</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/sparse_gp_regression_for_big_molecular_data.html">Sparse GP Regression on Molecules</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/multitask_gp_regression_on_molecules.html">Multitask GP Regression on Molecules</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/molecular_preference_learning.html">Learning an Objective Function through Interaction with a Human Chemist</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/preferential_bayesian_optimisation.html">Preferential Bayesian Optimisation</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/protein_fitness_prediction_bag_of_amino_acids.html">GP Regression on Protein Sequences: Bag of Amino Acids</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/protein_fitness_prediction_ssk_gp.html">GP Regression on Protein Sequences: Subsequence String Kernel</a></li>
<li class="toctree-l1"><a class="reference internal" href="notebooks/bayesian_gnn_on_molecules.html">Bayesian GNNs for Molecular Property Prediction</a></li>
</ul>
<p class="caption" role="heading"><span class="caption-text">API Reference</span></p>
<ul>
<li class="toctree-l1"><a class="reference internal" href="modules/kernels.html">gauche.kernels</a></li>
<li class="toctree-l1"><a class="reference internal" href="modules/representations.html">gauche.representations</a></li>
<li class="toctree-l1"><a class="reference internal" href="modules/dataloader.html">gauche.dataloader</a></li>
</ul>
</div>
</div>
</div>
</div>
</aside>
<div class="main">
<div class="content">
<div class="article-container">
<a href="#" class="back-to-top muted-link">
<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24">
<path d="M13 20h-2V8l-5.5 5.5-1.42-1.42L12 4.16l7.92 7.92-1.42 1.42L13 8v12z"></path>
</svg>
<span>Back to top</span>
</a>
<div class="content-icon-container">
<div class="theme-toggle-container theme-toggle-content">
<button class="theme-toggle">
<div class="visually-hidden">Toggle Light / Dark / Auto color theme</div>
<svg class="theme-icon-when-auto"><use href="#svg-sun-half"></use></svg>
<svg class="theme-icon-when-dark"><use href="#svg-moon"></use></svg>
<svg class="theme-icon-when-light"><use href="#svg-sun"></use></svg>
</button>
</div>
<label class="toc-overlay-icon toc-content-icon no-toc" for="__toc">
<div class="visually-hidden">Toggle table of contents sidebar</div>
<i class="icon"><svg><use href="#svg-toc"></use></svg></i>
</label>
</div>
<article role="main">
</article>
</div>
<footer>
<div class="related-pages">
</div>
<div class="bottom-of-page">
<div class="left-details">
<div class="copyright">
Copyright © 2022, Ryan Rhys-Griffiths
</div>
Made with <a href="https://www.sphinx-doc.org/">Sphinx</a> and <a class="muted-link" href="https://pradyunsg.me">@pradyunsg</a>'s
<a href="https://github.com/pradyunsg/furo">Furo</a>
</div>
<div class="right-details">
</div>
</div>
</footer>
</div>
<aside class="toc-drawer no-toc">
</aside>
</div>
</div><script src="_static/documentation_options.js?v=5929fcd5"></script>
<script src="_static/doctools.js?v=888ff710"></script>
<script src="_static/sphinx_highlight.js?v=dc90522c"></script>
<script src="_static/scripts/furo.js?v=32e29ea5"></script>
<script src="_static/clipboard.min.js?v=a7894cd8"></script>
<script src="_static/copybutton.js?v=f281be69"></script>
<script src="_static/tabs.js?v=3ee01567"></script>
<script crossorigin="anonymous" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
</body>
</html>