# IngoScholtes/kdd2018-tutorial

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 #%% import markdown from IPython.core.display import display, HTML def md(str): display(HTML(markdown.markdown(str + "
"))) #%% md(""" # 1.6 Multi-order Representation Learning **Ingo Scholtes** Data Analytics Group Department of Informatics (IfI) University of Zurich **August 22 2018** So far, we have studied higher-order network models for path data with a fixed, given order $k$. We have seen that such higher-order models can yield better predictions compared to standard network models. But we have also come across some open questions. For the US Flight data, we have seen that we could improve the prediction performance by moving from a first- to a second-order model. However, we did not see a further improvement for the third-order model. So in practice, how can we decide **at which order we should model a given system**? In fact, this points to a more general question. It is easy to imagine systems for which path statistics do not deviate significantly from the transitive, Markovian assumption made by a first-order network model. So we **need a methods to decide when higher-order models are actually needed**. Moreover, a higher-order model with order $k$ can only capture higher-order dependencies at a single fixed correlation length $k$. But we may encounter data that exhibit multiple correlation lengths at once. This raises the question how we can combine models with multiple higher orders into a multi-order model. In this session, we take a statistical inference and machine learning perspective to answer these questions. Let us again start with a simple toy example: **TODO:** Import the package pathpy and rename it to pp. Create a new instance p of class Paths and add two paths $a \rightarrow c \rightarrow d$ and $b \rightarrow c \rightarrow e$, each occurring twice. """) #%% In [1] import pathpy as pp toy_paths = pp.Paths() toy_paths.add_path('a,c,d', 2) toy_paths.add_path('b,c,e', 2) print(toy_paths) #%% md(""" As mentioned before, in this example we only observe two of the four paths of length two that would be possible in the null model. Hence, this is an example for path statistics that exhibit correlations that warrant a second-order model. But how can we decide this in a statistically sound way? Let us take a statistical inference perspective on the problem. More specifically, we will consider our higher-order networks as probabilistic generative models for paths in a given network topology. For this, let us use the weighted first-order network model to construct a transition matrix of a Markov chain model for paths in a network. We simply use the relative frequencies of edges to proportionally scale the probabilities of edge transitions in the model. **TODO:** Generate a first-order model of toy_paths. Plot the model and print the transition matrix generated by the method HigherOrderNetwork.transition_matrix. """) #%% In [2] hon_1 = pp.HigherOrderNetwork(toy_paths) pp.visualisation.plot(hon_1) print(hon_1.transition_matrix()) #%% md(""" This transition matrix can be viewed as a first-order Markov chain model for paths in the underlying network topology. This probabilistic view allows us to calculate a likelihood of the first-order model, given the paths that we have observed. With pathpy, we can directly calculate the likelihood of higher-order models. **TODO:** Use the HigherOrderNetwork.likelihood method to calculate the likelihood of the first-order model given toy_paths. Set the parameter log to False. """) #%% In [3] print(hon_1.likelihood(toy_paths, log=False)) #%% md(""" This result is particularly easy to understand for our toy example. Each path of length two corresponds to two transitions in the transition matrix of our Markov chain model. For each of the four paths of length two in toy_paths, the first transition is deterministic because nodes $a$ and $b$ only point to node $c$. However, based on the network topology, for the second step we have a choice between nodes $d$ and $e$. Considering that we see as many transitions through edge $(c,d)$ as we see through edge $(c,e)$, in a first-order model we have no reason to prefer one over the other, so each is assigned probability $0.5$. Hence, for each of the four observed paths we obtain a likelihood of $1 \cdot 0.5 = 0.5$, which yields a total likelihood for our (independent) observations of $0.5^{4} = 0.0625$. """) #%% md(""" Let us compare this to the likelihood of a second-order model for our paths. **TODO:** Generate a second-order model for toy_paths and print the transition matrix. Use the HigherOrderNetwork.likelihood method to calculate the likelihood of a second-order model, given toy_paths. """) #%% In [4] hon_2 = pp.HigherOrderNetwork(toy_paths, k=2) print(hon_2.transition_matrix()) hon_2.likelihood(toy_paths, log=False) #%% md(""" Here, the likelihood assumes its maximal value of $1.0$ because all transitions in the second-order model are deterministic, i.e. we simply multiply $1 \cdot 1$ four times. Let us now have a look at the *second-order null model*, which is actually a first-order model represented in the second-order space. So we should expect the same likelihood as the first-order model. **TODO:** Generate a second-order null model for toy_paths and print the transition matrix. Use the HigherOrderNetwork.likelihood method to calculate the likelihood of this model, given toy_paths. """) #%% In [6] hon_2_null = pp.HigherOrderNetwork(toy_paths, k=2, null_model=True) pp.visualisation.plot(hon_2_null) print(hon_2.transition_matrix()) hon_2_null.likelihood(toy_paths, log=False) #%% md(""" ### Model selection for higher-order network models This confirms our expectation that the second-order null model actually has the same likelihood as the first-order model. It also highlights an interesting way to test hypotheses about higher-order correlations in paths. We can use a likelihood ratio test to compare the likelihood of the null hypothesis (i.e. a second-order representation of the first-order model) with the likelihood of an alternative hypothesis (the *fitted* second-order model). But what do we learn from th fact that the likelihood of a model increases as we increase the order of the model. By itself, not much. The reason for this is that higher-order models are typicall more complex than first-order models, i.e. while fitting their transition matrix, we actually fit more parameters to the data. We can thus expect that they better explain our observations. We should remind ourselves about Occam's razor, which states that we should favor models that make fewer assumptions. That is, in the comparison of the model likelihoods we should account for the additional complexity (or degrees of freedom) of a higher-order model over the null hypothesis. A nice feature of our framework is that the null model and the alternative model are actually **nested**, i.e. the null model is one particular point in the parameter space of the (more general) higher-order model. Thanks to this property, we can apply [Wilk's theorem](https://en.wikipedia.org/wiki/Likelihood-ratio_test#Distribution:_Wilks’_theorem) to derive an analytical expression for the $p$-value of the null hypothesis that second-order correlations are absent (i.e. that a first-order model is sufficient to explain the observed paths), compared to the alternative hypothesis that a second-order model is needed. You can find the mathematical details of this hypothesis testing technique in the following KDD'17 paper: I Scholtes: [When is a Network a Network? Multi-Order Graphical Model Selection in Pathways and Temporal Networks](http://dl.acm.org/citation.cfm?id=3098145), In KDD'17 - Proceedings of the 23rd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, Halifax, Nova Scotia, Canada, August 13-17, 2017 Let us now apply this likelihood ratio test the hypothesis that there are significant second-order dependencies in the paths of our toy example. The test consists of three basic steps: 1. We calculate the difference $d$ between the degrees of freedom of a second- and a first-order model. 2. We calculate the test statistic $x = -2 \cdot(\log(\text{hon_1.likelihood}) - \log(\text{hon_2.likelihood}))$ for the likelihood ratio test. 3. We calculate a p-value as $1-cdf(x, d)$, where $cdf$ is the cumulative distribution function of a chi-square distribution. **TODO:** Perform the likelihood ratio test for the null hypothesis that the observed paths can be explained by a first-order model. Use the function HigherOrderNetwork.degrees_of_freedom to calculate the degrees of freedom of a k-th order model. Use chi2.cdf from scipy.stats to calculate the p-value. """) #%% In [7] from scipy.stats import chi2 d = hon_2.degrees_of_freedom() - hon_1.degrees_of_freedom() x = - 2 * (hon_1.likelihood(toy_paths, log=True) - hon_2.likelihood(toy_paths, log=True)) p = 1 - chi2.cdf(x, d) print('The p-value of the null hypothesis (first-order model) is {0}'.format(p)) #%% md(""" The $p$-value of the null hypothesis that we can explain the four observed paths based on the weighted network topology alone is (borderline) 0.019. This is intuitive, as we have only observed four paths, which is hardly enough to robustly reject a first-order network model. Let us see what happens if we observe those same paths more often. **TODO:** Use the arithmetic operators defined on Paths to multiply all observation counts with two. Repeat the likelihood ratio test and output the new p-value. """) #%% In [8] toy_paths *= 2 x = - 2 * (hon_1.likelihood(toy_paths, log=True) - hon_2.likelihood(toy_paths, log=True)) p = 1 - chi2.cdf(x, d) print('The p-value of the null hypothesis (first-order model) is {0}'.format(p)) #%% md(""" We can now reject the null hypothesis, as it is extremely unlikely to not observe two of the four possible paths a single time in eight observations. Increasing the number of observations of the two paths naturally decreases the p-value, providing stronger and stronger evidence that we need a second-order model to explain the path statistics in our toy model. Unofortunately, the toy example above is too simple in multiple ways: First, it only contains paths of exactly length two, thus justifying a second-order model. But real data are more complex, as we have observations of paths at multiple lengths. Such data are likely to exhibit multiple correlation lengths at the same time. Even more importantly, in more complex examples the model selection will actually not work as described above. In fact, we have cheated because we cannot - in general - directly compare likelihoods of models with different order. This becomes clear in the following example. **TODO:** Create an empty Paths instance and add the following path: ('a','b','c','d','e','c','b','a','c','d','e','c','e','d','c','a') Generate a first-order model, as well as a second- and fifth-order **null** model for the data. Compare the likelihoods between the three models. """) #%% In [9] path = ('a','b','c','d','e','c','b','a','c','d','e','c','e','d','c','a') p = pp.Paths() p.add_path(path) pp.visualisation.plot(pp.Network.from_paths(p)) hon_1 = pp.HigherOrderNetwork(p, k=1) hon_2 = pp.HigherOrderNetwork(p, k=2, null_model=True) hon_5 = pp.HigherOrderNetwork(p, k=5, null_model=True) print(hon_1.likelihood(p, log=False)) print(hon_2.likelihood(p, log=False)) print(hon_5.likelihood(p, log=False)) #%% md(""" This is strange! Shouldn't the likelihoods of these three models be identical? In fact, they are not and this is a major issue in the modelling of sequence data that consist of large numbers of short sequences: in terms of the number of transitions that enter the likelihood calculation, a model of order $k$ discards the first $k$ nodes on each of the observed path. That is, a second-order model can necessarily only account for all but the first edge traversals on the path. This means that we compare likelihoods that are computed for different sample spaces, which is not meaningful! **TODO:** Calculate the number of transitions involved in the likelihood calculation of each model. """) #%% In [10] print('Path consists of {0} nodes'.format(len(path))) print('Number of transitions in first-order model = ', str(len(hon_1.path_to_higher_order_nodes(path)[1:]))) print('Number of transitions in second-order model = ', str(len(hon_2.path_to_higher_order_nodes(path)[1:]))) print('Number of transitions in fifth-order model = ', str(len(hon_5.path_to_higher_order_nodes(path)[1:]))) #%% md(""" ### Multi-order representation learning To fix this issue, we need probabilistic generative models that can deal with large collections of (short) paths in a network. The key idea is to combine multiple higher-order network models into a single multi-layered, multi-order model. To calculate the likelihood of such a model based on a set of observed paths, we can use all layers, thus avoiding the problem that we discard prefixes of paths. For each path, we start at a layer of order zero, which considers the relative probabilities of nodes. We use this model layer to calculate the probability to observe the first node on a path. For the next transition to step two, we then use a first-order model. The next transition is calculated in the second-order model and so on, until we have reached the maximum order of our multi-order model. At this point, we can transitively calculate the likelihood based on the remaining transitions of the path. The method is described, and illustrated with an example, in the following paper: I Scholtes: [When is a Network a Network? Multi-Order Graphical Model Selection in Pathways and Temporal Networks](http://dl.acm.org/citation.cfm?id=3098145), In KDD'17 - Proceedings of the 23rd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, Halifax, Nova Scotia, Canada, August 13-17, 2017 pathpy can directly generate, visualise, and analyse multi-order network models. Let us try this in our example. **TODO:** Create an instance of class MultiOrderModel and fit it to the toy_paths example from above. Use the method pp.visualisation.plot to visualise the entries of MultiOrderModel.layers for the the resulting instance. """) #%% In [11] mog = pp.MultiOrderModel(toy_paths, max_order=2) print(mog) pp.visualisation.plot(mog.layers[0]) pp.visualisation.plot(mog.layers[1]) pp.visualisation.plot(mog.layers[2]) #%% md(""" Let us now use the likelihood function of the class MultiOrderModel to repeat our likelihood ratio test. Rather than generating multiple MultiOrderModel instances for different hypotheses, we can directly calculate likelihoods based on different model layers within the same MultiOrderModel instance. **TODO:** Repeat the likelihood ratio test from above, comparing the likelihoods of a multi-order model. Utilise the fact that you can pass a parameter max_order to the MultiOrderModel.likelihood method, which specifies the maximum order to use for the likelihood calculation. """) #%% In [12] mog = pp.MultiOrderModel(toy_paths, max_order=2) d = mog.degrees_of_freedom(max_order=2) - mog.degrees_of_freedom(max_order=1) x = - 2 * (mog.likelihood(toy_paths, log=True, max_order=1) - mog.likelihood(toy_paths, log=True, max_order=2)) p = 1 - chi2.cdf(x, d) print('p value of null hypothesis that data has maximum order 1 = {0}'.format(p)) #%% md(""" We again (rightfully) reject the hypothesis that our data can be modelled by a first-order model. Compared to the p-value above, we now get a different value. This is due to the fact that the relative frequencies of nodes are additionally taken into account in the likelihood calculation. Rather than performing the likelihood test ourselves, we can actually simply call the method MultiOrderModel.estimate_order. it will return the maximum order among all of its layers for which the likelihood ratio test rejects the null hypothesis. **TODO:** Use the MultiOrderModel.estimate_order method to learn the optimal order in the MultiOrderModel from above. """) #%% In [13] mog.estimate_order() #%% md(""" We now test whether this approach to **learn the optimal representation of path data** actually works. For this, let us generate path statistics that are in line with what we expect based on a first-order network model, and check whether the order estimation gives the right result. **TODO:** Create a Paths instance with path statistics that conform to a first-order model, for a MultiOrderModel and return the optimal maximum order of the model. """) #%% In [14] random_paths = pp.Paths() random_paths.add_path('a,c,d', 5) random_paths.add_path('a,c,e', 5) random_paths.add_path('b,c,e', 5) random_paths.add_path('b,c,d', 5) mog = pp.MultiOrderModel(random_paths, max_order=2) print('Optimal order = ', mog.estimate_order(random_paths)) #%% md(""" ### Multi-order network visualisation Conveniently, the MultiOrderModel.layers dictionary contains HigherOrderModel instances, that we can use to analyse data at a given order $k$. Moreover, we can use the higher-order network layout algorithm introduced in the previous unit to visualise the causal topology of a system. However, in the previous example we have seen that such visualisations only consider the causal topology at a single correlation length $k$. For real data, we rather want a visualisation that merges information from multiple correlation lengths. We can actually use the MultiOrderModel to address this issue. For this, we can simply plot a MultiOrderModel instance. Let us demonstrate this in a toy example where we have multiple correlation lengths at the same time. **TODO:** Generate a multi-order model with maximum order three for a toy example with two paths $a \rightarrow c \rightarrow d \rightarrow f$ and $b \rightarrow c \rightarrow d \rightarrow g$, each appearing five times. Estimate the optimal maximum order of the multi-order model. """) #%% In [15] p = pp.Paths() p.add_path('a,c,d,f', 5) p.add_path('b,c,d,g', 5) m = pp.MultiOrderModel(p, max_order=3) print('Optimal maximum order is {0}'.format(m.estimate_order())) #%% md(""" It is easy to see that this is correct. Due to the chain of two nodes $c$ and $d$ on the paths, a second-order model has no chance to detect the dependency between the origin and the destination of the paths. We need a third-order model to see that the path statistics significantly deviates from a network model. We can now generate a higher-order visualisation of the three model layers as shown in the previous unit. **TODO:** Apply the pp.visualisation.plot method on the layers of the multi-order model to generate a higher-order network visualisation. Make sure to set the plot_higher_order_nodes parameter to False. """) #%% In [17] pp.visualisation.plot(m.layers[1], plot_higher_order_nodes=False) pp.visualisation.plot(m.layers[2], plot_higher_order_nodes=False) pp.visualisation.plot(m.layers[3], plot_higher_order_nodes=False) #%% md(""" Considering the paths from which the higher-order models where created, it is easy to understand these higher-order visualisations. In the first-order model, we only consider the topology of links to calculate the force-directed layout. In the second-order model, we account for the fact that we observe (sub-)paths of length two between nodes $a, d$ and $b,d$, as well as between $c,f$ and $c,g$. This structure of the paths leads to the *clustered* layout above, because the second-order layout does not account for the first-order topology. Similarly, the third-order layout places nodes $a$ and $f$ as well as $b$ and $g$ close to each other, since paths of length three connect those pairs of nodes. But neither of these layouts is ideal, if we want to understand the relevant structures in the causal topology of the graph. We rather want to combine the layout information of the different orders. pathpy can do that for you. We only need to pass a MultiOrderModel instance instead of a a HigherOrderNetwork instance to the plot function. This will lead to a layout in which forces are calculated using all layers of the MultiOrderModel. **TODO:** Apply the pp.visualisation.plot method on the multi-order model. Make sure to set the plot_higher_order_nodes parameter to False. """) #%% In [20] pp.visualisation.plot(m, plot_higher_order_nodes=False) #%% md(""" The resulting network layout is more meaningful than any of the layouts above. If you drag the nodes, you will see that there is an attractive force between nodes $a$ and $f$ and $b$ and $g$, while the pairs across repel each other. Compared to the first-order layout above, this visualised the causal structures in the paths, while avoiding the problems of the higher-order layouts. """)