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We propose the set autoencoder, a model for unsupervised representation learning for sets of elements.
It is closely related to sequence-to-sequence models, which learn fixed-sized latent representations for sequences, and have been applied to a number of challenging supervised sequence tasks such as machine translation, as well as unsupervised representation learning for sequences.
In contrast to sequences, sets are permutation invariant.
The proposed set autoencoder considers this fact, both with respect to the input as well as the output of the model.
On the input side, we adapt a recently-introduced recurrent neural architecture using a content-based attention mechanism.
On the output side, we use a stable marriage algorithm to align predictions to labels in the learning phase.
We train the model on synthetic data sets of point clouds and show that the learned representations change smoothly with translations in the inputs, preserve distances in the inputs, and that the set size is represented directly.
We apply the model to supervised tasks on the point clouds using the fixed-size latent representation.
For a number of difficult classification problems, the results are better than those of a model that does not consider the permutation invariance.
Especially for small training sets, the set-aware model benefits from unsupervised pretraining.
Autoencoders are a class of machine learning models that have been used for various purposes such as dimensionality reduction, representation learning, or unsupervised pretraining (see, e.g., BID13 ; BID1 ; BID6 ; BID10 ).
In a nutshell, autoencoders are feed-forward neural networks which encode the given data in a latent, fixed-size representation, and subsequently try to reconstruct the input data in their output variables using a decoder function.
This basic mechanism of encoding and decoding is applicable to a wide variety of input distributions.
Recently, researchers have proposed a sequence autoencoder BID5 , a model that is able to handle sequences of inputs by using a recurrent encoder and decoder.
Furthermore, there has been growing interest to tackle sets of elements with similar recurrent architectures BID21 Xu et al., 2016) .
In this paper, we propose the set autoencoder -a model that learns to embed a set of elements in a permutation-invariant, fixed-size representation using unlabeled training data only.
The basic architecture of our model corresponds to that of current sequence-to-sequence models BID20 BID3 BID23 : It consists of a recurrent encoder that takes a set of inputs and creates a fixed-length embedding, and a recurrent decoder that uses the fixedlength embedding and outputs another set.
As encoder, we use an LSTM network with an attention mechanism as in BID21 .
This ensures that the embedding is permutation-invariant in the input.
Since we want the loss of the model to be permutation-invariant in the decoder output, we re-order the output and align it to the input elements, using a stable matching algorithm that calculates a permutation matrix.
This approach yields a loss which is differentiable with respect to the model's parameters.
The proposed model can be trained in an unsupervised fashion, i.e., without having a labeled data set for a specific task.
In a series of experiments, we analyze the properties of the embedding.
For example, we show that the learned embedding is to some extent distance-preserving, i.e., the distance between two sets of elements correlates with the distances of their embeddings.
Also, the embedding is smooth, i.e., small changes in the input set lead to small changes of the respective embedding.
Furthermore, we show Figure 1: Example of a sequence-to-sequence translation model.
The encoder receives the input characters ["g","o"] .
Its internal state is passed to the decoder, which outputs the translation, i.e., the characters of the word "aller".that pretraining in an unsupervised fashion can help to increase the performance on supervised tasks when using the fixed-size embedding as input to a classification or regression model, especially if training data is limited.
The rest of the paper is organized as follows.
Section 2 introduces the preliminaries and briefly discusses related work.
In Section 3, we present the details of the set autoencoder.
Section 4 presents experimental setup and results.
We discuss the results and conclude the paper in Section 5.2 RELATED WORK
Sequence-to-sequence models have been applied very successfully in various domains such as automatic translation BID20 , speech recognition BID3 , or image captioning BID23 .
In all these domains, the task is to model P (Y |X), i.e., to predict an output sequence Y = (y 1 , y 2 , . . .
, y m ) given an input sequence X = (x 1 , x 2 , . . . , x n ).
Figure 1 shows the basic architecture of a sequence-to-sequence model.
It consists of an encoder and a decoder, both of which are usually recurrent neural networks (RNNs).
In the figure, the sequence-to-sequence model translates the input sequence X = (g, o) to the output sequence Y = (a, l, l, e, r).
One by one, the elements of the input sequence are passed to the encoder as inputs.
The encoder always updates its internal state given the previous state and the new input.
Now, the last internal state of the encoder represents a fixed-size embedding of the input sequence (and is sometimes referred to as the thought vector).
The decoder network's internal state is now initialized with the thought vector, and a special "start" token is passed as the input.
One by one, the decoder will now output the tokens of the output sequence, each of which is used as input in the next decoder step.
By calculating a loss on the output sequence, the complete sequence-to-sequence model can be trained using backpropagation.
A special case of a sequence-to-sequence model is the sequence autoencoder BID5 , where the task is to reconstruct the input in the output.
For a more formal description of sequence-to-sequence models, please refer to BID20 .
Researchers have tackled sets of elements directly with neural networks, without using explicit but lossy set representations such as the popular bag-of-words-model BID12 .
Vinyals et al. raise the question of how the sequence-to-sequence architecture can be adapted to handle sets.
They propose an encoder that achieves the required permutation-invariance to the input elements by using a content-based attention mechanism.
Using a pointer network BID22 as decoder, the model can then be trained to sort input sets and outperforms a model without a permutation-invariant encoder.
The proposed attention-based encoder has been used successfully in other tasks such as one-shot or few-shot learning BID3 Xu et al., 2016) .
Another approach BID18 tackles sets of fixed size by introducing a permutation-equivariant 1 layer in standard neural networks.
For sets containing more than a few elements, the proposed layer helps to solve problems like point cloud classification, calculating sums of images depicting numbers, or set anomaly detection.
The proposed models can fulfill complex supervised tasks and operate on sets of elements by exploiting permutation equi-or invariance.
However, they do not make use of unlabeled data.
The objective of the set autoencoder is very similar to that of the sequence autoencoder BID5 : to create a fixed-size, permutation-invariant embedding for an input set X = {x 1 , x 2 , . . .
, x n }, x i ∈ R d by using unsupervised learning, i.e., unlabeled data.
The motivation is that unlabeled data is much easier to come by, and can be used to pretrain representations, which facilitate subsequent supervised learning on a specific task BID6 .
In contrast to the sequence autoencoder, the set autoencoder needs to be permutation invariant, both in the input and the output set.
The first can be achieved directly by employing a recurrent encoder architecture using content-based attention similar to the one proposed by BID21 ) (see Section 3.1).
Achieving permutation invariance in the output set is not straightforward.
When training a set autoencoder, we need to provide the desired outputs Y in some order.
By definition, all possible orders should be equally good, as long as all elements of the input set and no surplus elements are present.
In theory, the order in which the outputs are presented to the model (or, more specifically: to the loss function) should be irrelevant: by using a chain rule-based model, the RNN can, in principle, model any joint probability distribution, and we could simply enlarge the data set by including all permutations.
Since the number of permutations grows exponentially in the number of elements, this is not a feasible way: The data set quickly becomes huge, and the model has to learn to create every possible permutation of output sets.
Therefore, we need to tackle the problem of random permutations in the outputs differently, while maintaining a differentiable architecture (see Section 3.2).
The encoder takes the input set and embeds it into the fixed-sized latent representation.
This representation should be permutation invariant to the order of the inputs.
We use an architecture with content-based attention mechanism similar to the one proposed in BID21 ) (see FIG2 ): First, each element x i of the input set X is mapped to a memory slot m i ∈ R l using a mapping function f inp (Eq. 1).
We use a linear mapping as f inp , the same for all i 3 .
Then, an LSTM network BID14 BID8 with l cells performs n steps of calculation.
In each step, it calculates its new cell state c t ∈ R l and hidden state h t ∈ R l using the previous cell-and hidden state c t−1 and h t−1 , as well as the previous read vector r t−1 , all of which are initialized to zero in the first step.
The new read vector r t is then calculated as weighted combination of all memory locations, using the attention mechanism (Eq. 5).
For each memory location i, the attention mechanism calculates a scalar value e i,t which increases based on the similarity between the memory value m i and the hidden state h t , which is interpreted as a query to the memory (Eq. 3).
We set f dot to be a dot product.
Then, the normalized weighting a i for all memory locations is calculated using a softmax (Eq. 4).
After n steps, the concatenation of c n ,h n and r n can be seen as a fixed-size embedding of X 4 .
Note that permuting the elements of X has no effect on the embedding, since the memory locations m i are weighted by content, and the sum in Eq. 5 is commutative.
DISPLAYFORM0 DISPLAYFORM1 DISPLAYFORM2 DISPLAYFORM3
Section 3.1 defined the forward propagation from the input set X to the fixed-size embedding [c t , h t , r t ].
We now define the output of the set autoencoder that allows us to train the model using a loss function L. Like in the original sequence-to-sequence model, the core of the decoder is an LSTM network (see Figure 3 ): DISPLAYFORM0 DISPLAYFORM1
In each step, the decoder LSTM calculates its internal cell stateĉ t and its hidden stateĥ t (Eq. 6).
The cell-and hidden state are initialized with the cell-and hidden state from the embedding, produced by the encoder (Eq. 7 and Eq. 8).
In the first step, the decoder also gets an additional inputr 0 , which is set to be the last read vector of the encoder (Eq. 9).
In all following steps,r t is a vector of all zeros.
We calculate the decoder's output o t at step t by using the linear function f out (Eq. 10).
Each output element o t is of the same dimensionality as the input elements x i .
The underlying idea is that f out is the "reverse" operation to f inp , such that encoder and decoder LSTM can operate on similar representations.
Furthermore, in each step, the function f eos calculates ω t (Eq. 11), which we interpret as the probability that o t is an element of the set.
In other words, if ω t = 0, we can stop sampling.
In principle, we could use the LSTM's output sequence O = (o 1 , o 2 , . . . , o m ) directly as elements of the output set.
However, this does not take into account the following issues: First, the number m of outputs produced by the decoder should be equal to the size n of the input set X. This can be achieved by learning to output the correct ω t (see Eq. 12 below).
Second, the order of the set elements should be irrelevant, i.e., the loss function should be permutation-invariant in the outputs.
To address the latter point, we introduce an additional mapping layer D = (d 0 , d 1 , . . . , d n ) between the decoder output and the loss function.
The mapping rearranges the first n decoder outputs in the order of the inputs X. That is, it should make sure that the distance between d i and x i is small for all i.
The mapping is defined as: d i = n j=1 o j w ij Here, w ij are the elements of a permutation matrix W of size n × n with the properties DISPLAYFORM0 In other words, each output o i is mapped to exactly one d j , and vice versa.
For now, we assume that W has been parametrized such that the re-ordered elements in D match the elements in input set X well (see Section 3.3).
Then, the set autoencoder loss function can be calculated as DISPLAYFORM1 The function L(x i , d i ) is small if x i and d i are similar, and large if x i and d i are dissimilar.
In other words, for each element in the input set, the distance to a matching output element (as mapped by W ) will be decreased by minimizing L. For discrete elements, L can be calculated as the cross entropy loss L(x, d) = − i x i log d i .
For elements that are vectors of real numbers, L is a norm of these vectors, e.g., L(x, d) = ||x − d||.
The function L eos calculates the cross-entropy loss between ω i and ω * t , where ω * i indicates if an i th element should be present in the output, i.e., ω * i = 1 if i <= n, 0 else (recall that the decoder can produce m outputs, and m is not necessarily equal to n).
Since the whole set autoencoder is differentiable, we train all weights except W using gradient descent.
Re-ordering the decoder outputs resembles a point cloud correspondence problem from the domain of computer vision BID15 BID19 .
Methods like the iterative closest points algorithm Figure 4: Examples of sets in shapes data set BID2 find closest points between two sets, and find a transformation that aligns the second set to the first.
Since we are only interested in the correspondence step, we notice its similarity to the stable marriage problem BID11 : We want to find matching pairs P i = {man i , woman i } of two sets of men and women, such that there are no two pairs P i , P j where element man i prefers woman j over woman i , and, at the same time, woman j prefers man i over man j .5 To solve this problem greedily, we can use the Gale-Shapely algorithm BID7 , which has a run time complexity of O(n 2 ) (see Algorithm 1) 6 .
Since its solution is permutation invariant in the set that proposes first BID11 )(p.
10), we consider the input elements x i to be the men, and let them propose first.
After the stable marriage step, w ij = 1 if x i is "engaged" to o j .
We use a number of synthetic data sets of point clouds for the unsupervised experiments.
Each data set consists of sets of up to k items with d dimensions.
In the random data sets, the k values of each element are randomly drawn from a uniform distribution between -0.5 and 0.5.
In the following experiments, we set k = 16 and d ∈ {1, 2, 3}. In other words, we consider sets of up to 16 elements that are randomly distributed along a zero-centered 1d-line, 2d-plane, or 3-d cube with side length 1.
We choose random distributions to evaluate the architecture's capability of reconstructing elements from sets, rather than learning common structure within those sets.
In the shapes data set, we create point clouds with up to k = 32 elements of d = 2 dimensions.
In each set, the points form either a circle, a square, or a cross (see Figure 4) .
The shapes can occur in different positions and vary in size.
To convey enough information, each set consists of at least 10 points.
Each data set contains 500k examples in the training set, 100k examples in the validation set, and another 500k examples in the test set.
For each of the data sets we train a set autoencoder to minimize the reconstruction error of the sets, i.e., to minimize Eq. 12 (please refer to the appendix for details of the training procedure, including all hyperparameters).
Figure 5 shows the mean euclidean distance of the reconstructed elements for the three random data sets (left-hand side) and the shapes data set (right-hand side), for different set sizes.
For the random data sets, the mean error increases with the number of dimensions d of the elements, and with the number of elements within a set.
This is to be expected, since all values are completely uncorrelated.
For the shapes data set, the average error is lower than the errors for the 2d-random data set with more than two elements.
Furthermore, the error decreases with the number of elements in the set.
We hypothesize that with a growing number of points, the points become more evenly distributed along the outlines of the shapes, and it is therefore easier for the model to reconstruct them (visual inspection of the reconstructions suggests that the model tends to distribute points more uniformly on the shapes' outlines).
We now take a closer look at the embeddings of the set autoencoder (i.e., the vector [c t , h t , r t ]) for random sets.
Some of the embedding variables have a very strong correlation with the set size (Pearson correlation coefficients of > 0.97 and <-0.985, respectively).
In other words, the size of the set is encoded almost explicitly in the embedding.
The embeddings seem to be reasonably smooth (see FIG4 ).
We take a set with a single 2d-element and calculate its embeddings (leftmost points in FIG4 ).
We then move this element smoothly in the 2d-plane and observe the resulting embeddings.
Most of the time, the embeddings change smoothly as well.
The discontinuities occur when the element crosses the center region of the 2d plane.
Apart from this center region, the embedding preserves a notion of distance of two item sets.
This becomes apparent when looking at the correlations between the euclidean distances of two sets X 1 and X 2 and their corresponding embeddings enc(X 1 ) and enc(X 2 ).
7 The correlation coefficients for random sets of size one to four are 0.81, 0.71, 0.67, and 0.64.
In other words, similar sets tend to yield similar embeddings.
Vinyals et al. show that order matters for sequence-to-sequence and set-to-set models.
This is the case both for the order of input sequences -specific orders improve the performance of the model's taskas well as for the order of the output sets, i.e., the order in which the elements of the set are processed to calculate the loss function.
Recall that the proposed set autoencoder is invariant to the order of the elements both in the input set (using the attention mechanism) and the target set (by reordering the outputs before calculating the loss).
Nevertheless, we observe that the decoder learns to output elements in a particular order: We now consider sets with exactly 8 random 2-dimensional elements.
We use a pretrained set autoencoder from above, encode over 6,000 sets, and subsequently reconstruct the sets using the decoder.
Figure 7 shows heat maps of the 2d-coordinates of the i'th reconstructed element.
The first reconstructed element tends to be in the center right area.
Accordingly, the second element tends to be in the lower-right region, the third element in the center-bottom region, and so on.
The decoder therefore has learned to output the elements within a set in a particular order.
Note that most of the distributions put some mass in every area, since the decoder must be able to reproduce sets where the items are not distributed equally in all areas (e.g., in a set where all elements are in the top right corner, the first element must be in the top right corner as well).
Figure 8 shows the effect of the set size n on the distribution of the first element.
If there is only one element (n = 1), it can be anywhere in the 2d plane.
The more elements there are, the more likely it is that at least one of them will be in the center right region, so the distribution of the first element gets more peaked.
We speculate that the roughly circular arrangement of the element distributions (which occurs for other set sizes as well) could be an implicit result of using the cosine similarity f dot in the attention mechanism of the encoder.
Also, this behavior is likely to be the reason for the discontinuity in FIG4 around [0, 0] .
7 We align the elements of X 1 and X 2 using the Gale-Shapely algorithm before calculating distances.
DISPLAYFORM0 Figure 7: Heat maps of the location of the ith element in sets of size 8 with 2d-elements (decoder output).
Darker shadings indicate more points at these coordinates.
n=1 n=6 n=11 n=16Figure 8: Heat maps of the location of the first element in sets of various sizes n with 2d-elements (decoder output).
Darker shadings indicate more points at these coordinates.
We derive a number of classification and regression tasks based on the data sets in Section 4.1.
On the random data sets, we define a number of binary classification tasks.
The 1d-, 2d-or 3d-area is partitioned into two, four, or eight areas of equal sizes.
Then, two classes of sets are defined: A set is of class 1, if all of its elements are within i of the j defined areas.
All other sets are of class two.
For example, if d = 2, i = 2, and j = 4, a set is of class 1 if all its elements are in the top left or bottom left area, or any other combination of two areas.
8 Furthermore, we define two regression tasks on the random data sets: The target for the first one is the maximum distance between any two elements in the set, the second one is the volume of the d-dimensional bounding box of all elements.
On the shapes data set, the three-class classification problem is to infer the prototypical shape represented by the elements in the set.
In the following, we use a set autoencoder as defined above, add a standard two-layer neural network f supervised (enc(X)) on top of the embedding, and use an appropriate loss function for the task (for implementation details see supplementary material).
We compare the results of the set autoencoder (referred to as set-AE) to those of two vanilla sequence autoencoders, which ignore the fact that the elements form a set.
The first autoencoder (seq-AE) gets the same input as the set model, the input for the second autoencoder has been ordered along the first element dimensions (seq-AE (ordered)).
Furthermore, we consider three training fashions: For direct training, we train the respective model in a purely supervised fashion on the available training data (in other words: the models are not trained as autoencoders).
In the pretrained fashion (pre), we initialize the encoder weights using unsupervised pretraining on the respective (unlabeled) 500k training set, and subsequently train the parameters of f supervised , holding the encoder weights fixed.
In the fine tuning setting (fine), we continue training from the pretrained model, and fine-tune all weights.
Tables 1(a) and (b) show the accuracy on the test set for the i-of-j-areas classification tasks, for 1,000 and 10,000 training examples.
The plain sequence autoencoder is only competitive for the most simple task (first row).
For the simple and moderately complex tasks (first three rows), the ordered sequence autoencoder and the set autoencoder reach high accuracies close to 100%, both Table 3 :
Accuracy for object shape classification task, higher is better.
Averaged over 10 runs.for the small and the large training set.
When the task gets more difficult (higher i, j, or d), the set autoencoder clearly outperforms both other models.
For the small training set, the pre and fine training modes of the set autoencoder usually lead to better results than direct training.
In other words, the unsupervised pretraining of the encoder weights leads to a representation which can be used to master the classification tasks with a low number of labeled examples.
For the larger training set, unsupervised pretraining is still very useful for the more complicated classification tasks.
On the other hand, unsupervised pretraining only helps in a few rare cases if the elements are treated as a sequence -the representation learned by the sequence autoencoders does not seem to be useful for the particular classification tasks.
The results or the regression task are shown in Tables 2 (a) and (b).
Again, the ordered sequence autoencoder shows good results for small d (recall that the first element dimension is the one that has been ordered), but fails to compete with the set-aware model in the higher dimensions.
However, unsupervised pretraining helps the set model in the regression task only for small d. Tables 3 (a) and (b) show the results for the shapes classification task.
Here, the ordered sequence autoencoder with fine tuning clearly dominates both other models.
The set model is unable to capitalize on the proper handling of permutation invariance.
In sum, the results show that unsupervised pretraining of the set autoencoder creates representations that can be useful for subsequent supervised tasks.
This is primarily the case, if the supervised task requires knowledge of the individual locations of the elements, as in the i-of-j-areas classification task.
If the precise locations of a subset of the elements are required (as in the bounding box or maximum distance regression tasks), direct training yields better results.
We hypothesize that failure of the set-aware model on the shapes classification is due to the linear mapping functions f inp and f out : They might be too simple to capture the strong, but non-linear structures in the data.
We presented the set autoencoder, a model that can be trained to reconstruct sets of elements using a fixed-size latent representation.
The model achieves permutation invariance in the inputs by using a content-based attention mechanism, and permutation invariance in the outputs, by reordering the outputs using a stable marriage algorithm during training.
The fixed-size representation possesses a number of interesting attributes, such as distance preservation.
We show that, despite the output permutation invariance, the model learns to output elements in a particular order.
A series of experiments show that the set autoencoder learns representations that can be useful for tasks that require information about each set element, especially if the tasks are more difficult, and few labeled training examples are present.
There are a number of directions for future research.
The most obvious is to use non-linear functions for f inp and f out to enable the set autoencoder to capture non-linear structures in the input set, and test the performance on point clouds of 3d data sets such as ShapeNet BID4 .
Also, changes to the structure of the encoder/decoder (e.g., which variables are interpreted as query or embedding) and alternative methods for aligning the decoder outputs to the inputs can be investigated.
Furthermore, more research is necessary to get a better understanding for which tasks the permutation invariance property is helpful, and unsupervised pretraining can be advantageous.
BID0 to implement all models.
For the implementation and experiments, we made the following design choices:Model Architecture• Both the encoder and the decoder LSTMs are have peephole connections BID8 .
We use the LSTM implementation of Tensorflow
• The input mapping f inp and output mapping f out functions are simple linear functions.
Note that we can not re-use f inp on the decoder side to transform the supervised labels in a "backwards" fashion: In this case, learning could parametrize f inp such that all set elements are mapped to a the same value, and the decoder learns to output this element only.• For the supervised experiments (classification and regression), we add a simple two-layer neural network f supervised on top of the embedding.
The hidden layer of this network has the same number of units as the embedding, and uses ReLu activations BID17 .
For the two-class problems (i of j areas), we use a single output neuron and a cross-entropy loss, for the multi-class problems (object shapes) we use three output neurons and a cross-entropy loss.
For the regression problems (bounding box and maximum distance), we optimize the mean squared error.• All parameters are initialized using Xavier initialization BID9 • Batch handling: For efficiency, we use minibatches.
Therefore, within a batch, there can be different set sizes n i for each example i in the set.
For simplicity, the encoder keeps processing all sets in a batch, i.e., it always performs n = k steps, where k is the maximum set size.
Preliminary experiments showed only minor variations in the performance when processing is stopped after n i steps, where n i corresponds to the actual size of set i in the minibatch.
• The number l of LSTM cells is automatically determined by the dimensionality d and maximum set size k of the input.
We set l = k * d, therefore c t , h t ,ĉ t ,ĥ t ∈ R l .
As a consequence, the embedding for all models (set-and sequence autoencoder) could, in principle, comprise the complete information of the set (recall that the goal was not to find the most compact or efficient embedding) • For simplicity, the dimensionality of each the memory cell m i and the read vector r i is equal to the number of LSTM cells, i.e., m i , r i ∈ R l (in principle, the memory could have any other dimensionality, but this would require an additional mapping step, since the query needs to be of the same dimensionality as the memory).
We use Adam BID16 to optimize all parameters.
We keep Adam's hyperparameters (except for the learning rate) at Tensorflow 's default values (β 1 = 0.9, β 2 = 0.999, = 1e − 08).
We use minibatch training with a batch size of 100.
We keep track of the optimization objective during Table 4 : Training hyperparameters.training and reduce the learning rate by 33% / stop training once there has been no improvement for a defined number of epochs, depending on the training mode (see Table 4 ).
For the classification tasks, we couple the learning rate decrease/early stopping mechanism to the missclassification error (1 − accuracy) rather than the loss function.
• The values of stalled-epochs-before-X are much higher for the supervised learning scenarios, since the training sets are much smaller (e.g., when using 1,000 examples and a batch size of 100, a single epoch only results in 10 gradient update steps).• It is possible that the results for supervised training with fine tuning improve if the encoder weights are regularized as well (the weights are prone to overfitting, since we use a low number of training examples).

assistant: text: We propose the set autoencoder, a model for unsupervised representation learning for sets of elements.