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kyleabeauchamp committed Feb 27, 2015
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15 changes: 13 additions & 2 deletions base.html
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<link rel="stylesheet" media="all" href="theme/css/custom.css">
<link rel="stylesheet" media="only screen and (max-device-width: 480px)" href="theme/css/phone.css">
<base target="_blank"> <!-- This amazingness opens all links in a new tab. -->
<script data-main="js/slides" src="js/require-1.0.8.min.js"></script>
<script data-main="js/slides", src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.14/require.min.js"></script>


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</head>

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84 changes: 41 additions & 43 deletions index.html
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<!DOCTYPE html>
<html>
<head>
<title> Conformational Dynamics in Mixtape</title>
<title> Conformational Dynamics in MSMBuilder3</title>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="chrome=1">
<!--<meta name="viewport" content="width=device-width, initial-scale=1.0, minimum-scale=1.0">-->
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<link rel="stylesheet" media="all" href="theme/css/custom.css">
<link rel="stylesheet" media="only screen and (max-device-width: 480px)" href="theme/css/phone.css">
<base target="_blank"> <!-- This amazingness opens all links in a new tab. -->
<script data-main="js/slides" src="js/require-1.0.8.min.js"></script>
<script data-main="js/slides", src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.14/require.min.js"></script>


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"HTML-CSS": { availableFonts: ["TeX"] }
});
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<slide class="title-slide segue nobackground">
<hgroup class="auto-fadein">

<h1> Conformational Dynamics in Mixtape</h1>
<h1> Conformational Dynamics in MSMBuilder3</h1>
<h2></h2>
<p> Kyle A. Beauchamp<br/> September 3, 2014</p>
<p> Kyle A. Beauchamp<br/> Updated Feb. 27, 2015 (msmbuilder v3.1)</p>
</hgroup>
</slide>

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<slide >

<hgroup>
<h2>Mixtape: Philosophy</h2>
<h2>MSMBuilder: Philosophy</h2>
<h3></h3>
</hgroup>
<article ><p>Let's build on <a href="http://scikit-learn.org/stable/">scikit-learn</a> idioms:</p>
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</hgroup>
<article ><pre class="prettyprint" data-lang="python">

>>> import mixtape.cluster
>>> clusterer = mixtape.cluster.KMeans(n_clusters=4)
>>> import msmbuilder.cluster
>>> clusterer = msmbuilder.cluster.KMeans(n_clusters=4)

>>> import mixtape.tica
>>> tica = mixtape.tica.tICA(n_components=3)
>>> import msmbuilder.decomposition
>>> tica = msmbuilder.decomposition.tICA(n_components=3)

>>> import mixtape.markovstatemodel
>>> msm = mixtape.markovstatemodel.MarkovStateModel()
>>> import msmbuilder.msm
>>> msm = msmbuilder.msm.MarkovStateModel()

</pre>

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</hgroup>
<article ><pre class="prettyprint" data-lang="python">

>>> import mixtape.cluster
>>> import msmbuilder.cluster

>>> trajectories = [np.random.normal(size=(100, 3))]

>>> clusterer = mixtape.cluster.KMeans(n_clusters=4, n_init=10)
>>> clusterer = msmbuilder.cluster.KMeans(n_clusters=4, n_init=10)
>>> clusterer.fit(trajectories)

>>> clusterer.cluster_centers_
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</hgroup>
<article ><pre class="prettyprint" data-lang="python">

>>> import mixtape.markovstatemodel
>>> import msmbuilder.msm

>>> trajectories = [np.array([0, 0, 0, 1, 1, 1, 0, 0])]

>>> msm = mixtape.markovstatemodel.MarkovStateModel()
>>> msm = msmbuilder.msm.MarkovStateModel()
>>> msm.fit(trajectories)

>>> msm.transmat_
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</hgroup>
<article ><pre class="prettyprint" data-lang="python">

>>> import mixtape.cluster
>>> import msmbuilder.cluster

>>> trajectories = [np.random.normal(size=(100, 3))]

>>> clusterer = mixtape.cluster.KMeans(n_clusters=4, n_init=10)
>>> clusterer = msmbuilder.cluster.KMeans(n_clusters=4, n_init=10)
>>> clusterer.fit(trajectories)
>>> Y = clusterer.transform(trajectories)

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</hgroup>
<article ><pre class="prettyprint" data-lang="python">

>>> import mixtape.cluster, mixtape.markovstatemodel
>>> import msmbuilder.cluster, msmbuilder.msm
>>> from sklearn.pipeline import Pipeline

>>> trajectories = [np.random.normal(size=(100, 3))]

>>> clusterer = mixtape.cluster.KMeans(n_clusters=2, n_init=10)
>>> msm = mixtape.markovstatemodel.MarkovStateModel()
>>> clusterer = msmbuilder.cluster.KMeans(n_clusters=2, n_init=10)
>>> msm = msmbuilder.msm.MarkovStateModel()
>>> pipeline = Pipeline([("clusterer", clusterer), ("msm", msm)])

>>> pipeline.fit(trajectories)
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<pre class="prettyprint" style="width:75%" data-lang="python">

>>> from mixtape.featurizer import DihedralFeaturizer
>>> from mixtape.datasets import fetch_alanine_dipeptide
>>> from msmbuilder.featurizer import DihedralFeaturizer
>>> from msmbuilder.example_datasets import fetch_alanine_dipeptide
>>> from matplotlib.pyplot import hexbin, plot

>>> trajectories = fetch_alanine_dipeptide()["trajectories"]
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<article ><pre class="prettyprint" data-lang="python">

>>> import mdtraj as md
>>> from mixtape.featurizer import DihedralFeaturizer
>>> from mixtape.datasets import fetch_alanine_dipeptide
>>> from mixtape.cluster import KCenters
>>> from mixtape.markovstatemodel import MarkovStateModel
>>> from msmbuilder.featurizer import DihedralFeaturizer
>>> from msmbuilder.example_datasets import fetch_alanine_dipeptide
>>> from msmbuilder.cluster import KCenters
>>> from msmbuilder.msm import MarkovStateModel
>>> from sklearn.pipeline import Pipeline

>>> trajectories = fetch_alanine_dipeptide()["trajectories"]
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</slide>

<slide >

<hgroup>
<h2>Model Scoring with GMRQ</h2>
<h3>We can improve a lot over KMeans.</h3>
</hgroup>
<article ><p><center>
<img height=355 src=figures/SETD2_kcenters.png />
<img height=355 src=figures/SETD2_tICA_KMeans.png />
</center></p></article>

</slide>


<slide class="thank-you-slide segue nobackground">
<!-- <aside class="gdbar right"><img src="images/google_developers_icon_128.png"></aside> -->
<article class="flexbox vleft auto-fadein">
<h2> Thanks!</h2>
<p> Contributors: Robert M., Kyle B., Bharath R., Matt H., Steve K., Gert K., Muneeb S.</p>
<h2></h2>
<p></p>
</article>
<p data-config-contact class="auto-fadein"> <span>www</span> <a href="http://msmbuilder-mixtape.s3-website-us-west-1.amazonaws.com/latest/index.html">mixtape docs</a><br/> <span>github</span> <a href="https://github.com/rmcgibbo/mixtape">mixtape</a></p>
<p data-config-contact class="auto-fadein"></p>
</p>
</slide>

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23 changes: 20 additions & 3 deletions js/slides.js
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require(['order!modernizr.custom.45394',
'order!prettify/prettify', 'order!hammer', 'order!slide-controller',
'order!slide-deck'], function(someModule) {
requirejs.config({
baseUrl: "js/",
paths: {
modernizer: "modernizr.custom.45394",
prettify: "https://cdnjs.cloudflare.com/ajax/libs/prettify/r298/prettify.min",
underscore: "https://cdnjs.cloudflare.com/ajax/libs/underscore.js/1.7.0/underscore-min",
hammer: "https://cdnjs.cloudflare.com/ajax/libs/hammer.js/0.6.4/hammer.min"
},
shim: {
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deps: ['modernizer', 'hammer', 'underscore'],
exports: 'SlideDeck',
},
'modernizer' : 'Modernizr',
'hammer': {exports: 'Hammer'},
}
});

require(['modernizer', 'prettify', 'hammer', 'slide-controller',
'slide-deck'],function(someModule) {

var initElasticity = function() {
var resize = function() {
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