arXiv subjects

Stephan Mandt

Publications and source records attributed to Stephan Mandt.

At least 109 records · Page 6Linked to original sources

arXiv2020

Machine Learning in Thermodynamics: Prediction of Activity Coefficients by Matrix Completion

Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental data on thousands of binary mixtures are available, prediction methods are needed to calculate the activity coefficients in many relevant mixtures that have not been explored to-date. In this report, we propose a probabilistic matrix factorization model for predicting the activity coefficients in arbitrary binary mixtures. Although no physical descriptors for the considered components were used, our method outperforms the state-of-the-art method that has been refined over three decades while requiring much less training effort. This opens perspectives to novel methods for predicting physico-chemical properties of binary mixtures with the potential to revolutionize modeling and simulation in chemical engineering.

physics.chem-ph↗

arXiv2019

Deep Generative Video Compression

The usage of deep generative models for image compression has led to impressive performance gains over classical codecs while neural video compression is still in its infancy. Here, we propose an end-to-end, deep generative modeling approach to compress temporal sequences with a focus on video. Our approach builds upon variational autoencoder (VAE) models for sequential data and combines them with recent work on neural image compression. The approach jointly learns to transform the original sequence into a lower-dimensional representation as well as to discretize and entropy code this representation according to predictions of the sequential VAE. Rate-distortion evaluations on small videos from public data sets with varying complexity and diversity show that our model yields competitive results when trained on generic video content. Extreme compression performance is achieved when training the model on specialized content.

cs.CV↗

arXiv2019

Tightening Bounds for Variational Inference by Revisiting Perturbation Theory

Variational inference has become one of the most widely used methods in latent variable modeling. In its basic form, variational inference employs a fully factorized variational distribution and minimizes its KL divergence to the posterior. As the minimization can only be carried out approximately, this approximation induces a bias. In this paper, we revisit perturbation theory as a powerful way of improving the variational approximation. Perturbation theory relies on a form of Taylor expansion of the log marginal likelihood, vaguely in terms of the log ratio of the true posterior and its variational approximation. While first order terms give the classical variational bound, higher-order terms yield corrections that tighten it. However, traditional perturbation theory does not provide a lower bound, making it inapt for stochastic optimization. In this paper, we present a similar yet alternative way of deriving corrections to the ELBO that resemble perturbation theory, but that result in a valid bound. We show in experiments on Gaussian Processes and Variational Autoencoders that the new bounds are more mass covering, and that the resulting posterior covariances are closer to the true posterior and lead to higher likelihoods on held-out data.

stat.ML↗

arXiv2019

Autoregressive Text Generation Beyond Feedback Loops

Autoregressive state transitions, where predictions are conditioned on past predictions, are the predominant choice for both deterministic and stochastic sequential models. However, autoregressive feedback exposes the evolution of the hidden state trajectory to potential biases from well-known train-test discrepancies. In this paper, we combine a latent state space model with a CRF observation model. We argue that such autoregressive observation models form an interesting middle ground that expresses local correlations on the word level but keeps the state evolution non-autoregressive. On unconditional sentence generation we show performance improvements compared to RNN and GAN baselines while avoiding some prototypical failure modes of autoregressive models.

cs.LG↗

arXiv2019

A Quantum Field Theory of Representation Learning

Continuous symmetries and their breaking play a prominent role in contemporary physics. Effective low-energy field theories around symmetry breaking states explain diverse phenomena such as superconductivity, magnetism, and the mass of nucleons. We show that such field theories can also be a useful tool in machine learning, in particular for loss functions with continuous symmetries that are spontaneously broken by random initializations. In this paper, we illuminate our earlier published work (Bamler & Mandt, 2018) on this topic more from the perspective of theoretical physics. We show that the analogies between superconductivity and symmetry breaking in temporal representation learning are rather deep, allowing us to formulate a gauge theory of `charged' embedding vectors in time series models. We show that making the loss function gauge invariant speeds up convergence in such models.

stat.ML↗

arXiv2019

Augmenting and Tuning Knowledge Graph Embeddings

Knowledge graph embeddings rank among the most successful methods for link prediction in knowledge graphs, i.e., the task of completing an incomplete collection of relational facts. A downside of these models is their strong sensitivity to model hyperparameters, in particular regularizers, which have to be extensively tuned to reach good performance [Kadlec et al., 2017]. We propose an efficient method for large scale hyperparameter tuning by interpreting these models in a probabilistic framework. After a model augmentation that introduces per-entity hyperparameters, we use a variational expectation-maximization approach to tune thousands of such hyperparameters with minimal additional cost. Our approach is agnostic to details of the model and results in a new state of the art in link prediction on standard benchmark data.

stat.ML↗

arXiv2018

Advances in Variational Inference

Many modern unsupervised or semi-supervised machine learning algorithms rely on Bayesian probabilistic models. These models are usually intractable and thus require approximate inference. Variational inference (VI) lets us approximate a high-dimensional Bayesian posterior with a simpler variational distribution by solving an optimization problem. This approach has been successfully used in various models and large-scale applications. In this review, we give an overview of recent trends in variational inference. We first introduce standard mean field variational inference, then review recent advances focusing on the following aspects: (a) scalable VI, which includes stochastic approximations, (b) generic VI, which extends the applicability of VI to a large class of otherwise intractable models, such as non-conjugate models, (c) accurate VI, which includes variational models beyond the mean field approximation or with atypical divergences, and (d) amortized VI, which implements the inference over local latent variables with inference networks. Finally, we provide a summary of promising future research directions.

cs.LG↗

arXiv2018

Improving Optimization for Models With Continuous Symmetry Breaking

Many loss functions in representation learning are invariant under a continuous symmetry transformation. For example, the loss function of word embeddings (Mikolov et al., 2013) remains unchanged if we simultaneously rotate all word and context embedding vectors. We show that representation learning models for time series possess an approximate continuous symmetry that leads to slow convergence of gradient descent. We propose a new optimization algorithm that speeds up convergence using ideas from gauge theory in physics. Our algorithm leads to orders of magnitude faster convergence and to more interpretable representations, as we show for dynamic extensions of matrix factorization and word embedding models. We further present an example application of our proposed algorithm that translates modern words into their historic equivalents.

stat.ML↗

arXiv2018

Iterative Amortized Inference

Inference models are a key component in scaling variational inference to deep latent variable models, most notably as encoder networks in variational auto-encoders (VAEs). By replacing conventional optimization-based inference with a learned model, inference is amortized over data examples and therefore more computationally efficient. However, standard inference models are restricted to direct mappings from data to approximate posterior estimates. The failure of these models to reach fully optimized approximate posterior estimates results in an amortization gap. We aim toward closing this gap by proposing iterative inference models, which learn to perform inference optimization through repeatedly encoding gradients. Our approach generalizes standard inference models in VAEs and provides insight into several empirical findings, including top-down inference techniques. We demonstrate the inference optimization capabilities of iterative inference models and show that they outperform standard inference models on several benchmark data sets of images and text.

cs.LG↗

arXiv2018

Quasi-Monte Carlo Variational Inference

Many machine learning problems involve Monte Carlo gradient estimators. As a prominent example, we focus on Monte Carlo variational inference (MCVI) in this paper. The performance of MCVI crucially depends on the variance of its stochastic gradients. We propose variance reduction by means of Quasi-Monte Carlo (QMC) sampling. QMC replaces N i.i.d. samples from a uniform probability distribution by a deterministic sequence of samples of length N. This sequence covers the underlying random variable space more evenly than i.i.d. draws, reducing the variance of the gradient estimator. With our novel approach, both the score function and the reparameterization gradient estimators lead to much faster convergence. We also propose a new algorithm for Monte Carlo objectives, where we operate with a constant learning rate and increase the number of QMC samples per iteration. We prove that this way, our algorithm can converge asymptotically at a faster rate than SGD. We furthermore provide theoretical guarantees on QMC for Monte Carlo objectives that go beyond MCVI, and support our findings by several experiments on large-scale data sets from various domains.

stat.ML↗

arXiv2018

Active Mini-Batch Sampling using Repulsive Point Processes

The convergence speed of stochastic gradient descent (SGD) can be improved by actively selecting mini-batches. We explore sampling schemes where similar data points are less likely to be selected in the same mini-batch. In particular, we prove that such repulsive sampling schemes lowers the variance of the gradient estimator. This generalizes recent work on using Determinantal Point Processes (DPPs) for mini-batch diversification (Zhang et al., 2017) to the broader class of repulsive point processes. We first show that the phenomenon of variance reduction by diversified sampling generalizes in particular to non-stationary point processes. We then show that other point processes may be computationally much more efficient than DPPs. In particular, we propose and investigate Poisson Disk sampling---frequently encountered in the computer graphics community---for this task. We show empirically that our approach improves over standard SGD both in terms of convergence speed as well as final model performance.

stat.ML↗

arXiv2018

Disentangled Sequential Autoencoder

We present a VAE architecture for encoding and generating high dimensional sequential data, such as video or audio. Our deep generative model learns a latent representation of the data which is split into a static and dynamic part, allowing us to approximately disentangle latent time-dependent features (dynamics) from features which are preserved over time (content). This architecture gives us partial control over generating content and dynamics by conditioning on either one of these sets of features. In our experiments on artificially generated cartoon video clips and voice recordings, we show that we can convert the content of a given sequence into another one by such content swapping. For audio, this allows us to convert a male speaker into a female speaker and vice versa, while for video we can separately manipulate shapes and dynamics. Furthermore, we give empirical evidence for the hypothesis that stochastic RNNs as latent state models are more efficient at compressing and generating long sequences than deterministic ones, which may be relevant for applications in video compression.

cs.LG↗

arXiv2018

Scalable Generalized Dynamic Topic Models

Dynamic topic models (DTMs) model the evolution of prevalent themes in literature, online media, and other forms of text over time. DTMs assume that word co-occurrence statistics change continuously and therefore impose continuous stochastic process priors on their model parameters. These dynamical priors make inference much harder than in regular topic models, and also limit scalability. In this paper, we present several new results around DTMs. First, we extend the class of tractable priors from Wiener processes to the generic class of Gaussian processes (GPs). This allows us to explore topics that develop smoothly over time, that have a long-term memory or are temporally concentrated (for event detection). Second, we show how to perform scalable approximate inference in these models based on ideas around stochastic variational inference and sparse Gaussian processes. This way we can train a rich family of DTMs to massive data. Our experiments on several large-scale datasets show that our generalized model allows us to find interesting patterns that were not accessible by previous approaches.

stat.ML↗

arXiv2018

Stochastic Gradient Descent as Approximate Bayesian Inference

Stochastic Gradient Descent with a constant learning rate (constant SGD) simulates a Markov chain with a stationary distribution. With this perspective, we derive several new results. (1) We show that constant SGD can be used as an approximate Bayesian posterior inference algorithm. Specifically, we show how to adjust the tuning parameters of constant SGD to best match the stationary distribution to a posterior, minimizing the Kullback-Leibler divergence between these two distributions. (2) We demonstrate that constant SGD gives rise to a new variational EM algorithm that optimizes hyperparameters in complex probabilistic models. (3) We also propose SGD with momentum for sampling and show how to adjust the damping coefficient accordingly. (4) We analyze MCMC algorithms. For Langevin Dynamics and Stochastic Gradient Fisher Scoring, we quantify the approximation errors due to finite learning rates. Finally (5), we use the stochastic process perspective to give a short proof of why Polyak averaging is optimal. Based on this idea, we propose a scalable approximate MCMC algorithm, the Averaged Stochastic Gradient Sampler.

stat.ML↗

arXiv2018

Perturbative Black Box Variational Inference

Black box variational inference (BBVI) with reparameterization gradients triggered the exploration of divergence measures other than the Kullback-Leibler (KL) divergence, such as alpha divergences. In this paper, we view BBVI with generalized divergences as a form of estimating the marginal likelihood via biased importance sampling. The choice of divergence determines a bias-variance trade-off between the tightness of a bound on the marginal likelihood (low bias) and the variance of its gradient estimators. Drawing on variational perturbation theory of statistical physics, we use these insights to construct a family of new variational bounds. Enumerated by an odd integer order $K$, this family captures the standard KL bound for $K=1$, and converges to the exact marginal likelihood as $K\to\infty$. Compared to alpha-divergences, our reparameterization gradients have a lower variance. We show in experiments on Gaussian Processes and Variational Autoencoders that the new bounds are more mass covering, and that the resulting posterior covariances are closer to the true posterior and lead to higher likelihoods on held-out data.

stat.ML↗

arXiv2017

Bayesian Paragraph Vectors

Word2vec (Mikolov et al., 2013) has proven to be successful in natural language processing by capturing the semantic relationships between different words. Built on top of single-word embeddings, paragraph vectors (Le and Mikolov, 2014) find fixed-length representations for pieces of text with arbitrary lengths, such as documents, paragraphs, and sentences. In this work, we propose a novel interpretation for neural-network-based paragraph vectors by developing an unsupervised generative model whose maximum likelihood solution corresponds to traditional paragraph vectors. This probabilistic formulation allows us to go beyond point estimates of parameters and to perform Bayesian posterior inference. We find that the entropy of paragraph vectors decreases with the length of documents, and that information about posterior uncertainty improves performance in supervised learning tasks such as sentiment analysis and paraphrase detection.

cs.CL↗

arXiv2017

Determinantal Point Processes for Mini-Batch Diversification

We study a mini-batch diversification scheme for stochastic gradient descent (SGD). While classical SGD relies on uniformly sampling data points to form a mini-batch, we propose a non-uniform sampling scheme based on the Determinantal Point Process (DPP). The DPP relies on a similarity measure between data points and gives low probabilities to mini-batches which contain redundant data, and higher probabilities to mini-batches with more diverse data. This simultaneously balances the data and leads to stochastic gradients with lower variance. We term this approach Diversified Mini-Batch SGD (DM-SGD). We show that regular SGD and a biased version of stratified sampling emerge as special cases. Furthermore, DM-SGD generalizes stratified sampling to cases where no discrete features exist to bin the data into groups. We show experimentally that our method results more interpretable and diverse features in unsupervised setups, and in better classification accuracies in supervised setups.

cs.LG↗

arXiv2017

Dynamic Word Embeddings

We present a probabilistic language model for time-stamped text data which tracks the semantic evolution of individual words over time. The model represents words and contexts by latent trajectories in an embedding space. At each moment in time, the embedding vectors are inferred from a probabilistic version of word2vec [Mikolov et al., 2013]. These embedding vectors are connected in time through a latent diffusion process. We describe two scalable variational inference algorithms--skip-gram smoothing and skip-gram filtering--that allow us to train the model jointly over all times; thus learning on all data while simultaneously allowing word and context vectors to drift. Experimental results on three different corpora demonstrate that our dynamic model infers word embedding trajectories that are more interpretable and lead to higher predictive likelihoods than competing methods that are based on static models trained separately on time slices.

stat.ML↗