Deep learning techniques have been hugely successful for traditional supervised and unsupervised machine learning problems. In large part, these techniques solve continuous optimization problems. Recently however, discrete generative deep learning models have been successfully used to efficiently search high-dimensional discrete spaces. These methods work by representing discrete objects as sequences, for which powerful sequence-based deep models can be employed. Unfortunately, these techniques are significantly hindered by the fact that these generative models often produce invalid sequences. As a step towards solving this problem, we propose to learn a deep recurrent validator model. Given a partial sequence, our model learns the probability of that sequence occurring as the beginning of a full valid sequence. Thus this identifies valid versus invalid sequences and crucially it also provides insight about how individual sequence elements influence the validity of discrete objects. To learn this model we propose an approach inspired by seminal work in Bayesian active learning. On a synthetic dataset, we demonstrate the ability of our model to distinguish valid and invalid sequences. We believe this is a key step toward learning generative models that faithfully produce valid discrete objects.
Current methods for attacking these discrete search problems work by lifting' the search from discrete space to continuous space, via an @cite_0 . Specifically, an autoencoder jointly learns two mappings: 1) a mapping from discrete space to continuous space called an ; and 2) a reverse mapping from continuous space back to discrete space called a . These mappings are learned so that if we map a discrete object to a continuous one via the encoder, then map it back via the decoder, we reconstruct the original object. The hope is that, once the autoencoder is fully trained, the continuous space (often called the latent' space) acts as proxy for the discrete space. If this holds, we can use the geometry of the continuous space to improve search using (Euclidean) distance measures and gradients, among many other things. showed that is possible to use this technique to search for promising drug molecules.
@cite_0
2529996553 2773028880 2964219393 2889504592
We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended spaces of chemical compounds. A deep neural network was trained on hundreds of thousands of existing chemical structures to construct three coupled functions: an encoder, a decoder, and a predictor. The encoder converts the discrete representation of a molecule into a real-valued continuous vector, and the decoder converts these continuous vectors back to discrete molecular representations. The predictor estimates chemical properties from the latent continuous vector representation of the molecule. Continuous representations of molecules allow us to automatically generate novel chemical structures by performing simple operations in the latent space, such as decoding random vectors, perturbing known chemical structures, or interpolating between molecules. Continuous represent... Deep latent variable models, trained using variational autoencoders or generative adversarial networks, are now a key technique for representation learning of continuous structures. However, applying similar methods to discrete structures, such as text sequences or discretized images, has proven to be more challenging. In this work, we propose a flexible method for training deep latent variable models of discrete structures. Our approach is based on the recently-proposed Wasserstein autoencoder (WAE) which formalizes the adversarial autoencoder (AAE) as an optimal transport problem. We first extend this framework to model discrete sequences, and then further explore different learned priors targeting a controllable representation. This adversarially regularized autoencoder (ARAE) allows us to generate natural textual outputs as well as perform manipulations in the latent space to induce change in the output space. Finally we show that the latent representation can be trained to perform unaligned textual style transfer, giving improvements both in automatic human evaluation compared to existing methods. Regularized autoencoders learn the latent codes, a structure with the regularization under the distribution, which enables them the capability to infer the latent codes given observations and generate new samples given the codes. However, they are sometimes ambiguous as they tend to produce reconstructions that are not necessarily a faithful reproduction of the inputs. The main reason is to enforce the learned latent code distribution to match a prior distribution while the true distribution remains unknown. To improve the reconstruction quality and learn the latent space a manifold structure, this paper presents a novel approach using the adversarially approximated autoencoder (AAAE) to investigate the latent codes with adversarial approximation. Instead of regularizing the latent codes by penalizing on the distance between the distributions of the model and the target, AAAE learns the autoencoder flexibly and approximates the latent space with a simpler generator. The ratio is estimated using a generative adversarial network to enforce the similarity of the distributions. In addition, the image space is regularized with an additional adversarial regularizer. The proposed approach unifies two deep generative models for both latent space inference and diverse generation. The learning scheme is realized without regularization on the latent codes, which also encourages faithful reconstruction. Extensive validation experiments on four real-world datasets demonstrate the superior performance of AAAE. In comparison to the state-of-the-art approaches, AAAE generates samples with better quality and shares the properties of a regularized autoencoder with a nice latent manifold structure. We introduce a potentially powerful new method of searching for new physics at the LHC, using autoencoders and unsupervised deep learning. The key idea of the autoencoder is that it learns to map "normal" events back to themselves, but fails to reconstruct "anomalous" events that it has never encountered before. The reconstruction error can then be used as an anomaly threshold. We demonstrate the effectiveness of this idea using QCD jets as background and boosted top jets and RPV gluino jets as signal. We show that a deep autoencoder can significantly improve signal over background when trained on backgrounds only, or even directly on data which contains a small admixture of signal. Finally we examine the correlation of the autoencoders with jet mass and show how the jet mass distribution can be stable against cuts in reconstruction loss. This may be important for estimating QCD backgrounds from data. As a test case we show how one could plausibly discover 400 GeV RPV gluinos using an autoencoder combined with a bump hunt in jet mass. This opens up the exciting possibility of training directly on actual data to discover new physics with no prior expectations or theory prejudice.