Deep generative models have achieved remarkable success in various data domains, including images, time series, and natural languages. There remain, however, substantial challenges for combinatorial structures, including graphs. One of the key challenges lies in the difficulty of ensuring semantic validity in context. For example, in molecular graphs, the number of bonding-electron pairs must not exceed the valence of an atom; whereas in protein interaction networks, two proteins may be connected only when they belong to the same or correlated gene ontology terms. These constraints are not easy to be incorporated into a generative model. In this work, we propose a regularization framework for variational autoencoders as a step toward semantic validity. We focus on the matrix representation of graphs and formulate penalty terms that regularize the output distribution of the decoder to encourage the satisfaction of validity constraints. Experimental results confirm a much higher likelihood of sampling valid graphs in our approach, compared with others reported in the literature.

This paper presents the key algorithmic techniques behind CatBoost, a new gradient boosting toolkit. Their combination leads to CatBoost outperforming other publicly available boosting implementations in terms of quality on a variety of datasets. Two critical algorithmic advances introduced in CatBoost are the implementation of ordered boosting, a permutation-driven alternative to the classic algorithm, and an innovative algorithm for processing categorical features. Both techniques were created to fight a prediction shift caused by a special kind of target leakage present in all currently existing implementations of gradient boosting algorithms. In this paper, we provide a detailed analysis of this problem and demonstrate that proposed algorithms solve it effectively, leading to excellent empirical results.

The \emph{Cheap Gradient Principle}~\citep{Griewank:2008:EDP:1455489} --- the computational cost of computing a $d$-dimensional vector of partial derivatives of a scalar function is nearly the same (often within a factor of $5$) as that of simply computing the scalar function itself --- is of central importance in optimization; it allows us to quickly obtain (high-dimensional) gradients of scalar loss functions which are subsequently used in black box gradient-based optimization procedures. The current state of affairs is markedly different with regards to computing sub-derivatives: widely used ML libraries, including TensorFlow and PyTorch, do \emph{not} correctly compute (generalized) sub-derivatives even on simple differentiable examples. This work considers the question: is there a \emph{Cheap Sub-gradient Principle}? Our main result shows that, under certain restrictions on our library of non-smooth functions (standard in non-linear programming), provably correct generalized sub-derivatives can be computed at a computational cost that is within a (dimension-free) factor of $6$ of the cost of computing the scalar function itself.

Face frontalization refers to the process of synthesizing the frontal view of a face from a given profile. Due to self-occlusion and appearance distortion in the wild, it is extremely challenging to recover faithful results and preserve texture details in a high-resolution. This paper proposes a High Fidelity Pose Invariant Model (HF-PIM) to produce photographic and identity-preserving results.

We give a rigorous analysis of the statistical behavior of gradients in a randomly initialized fully connected network N with ReLU activations. Our results show that the empirical variance of the squares of the entries in the input-output Jacobian of N is exponential in a simple architecture-dependent constant beta, given by the sum of the reciprocals of the hidden layer widths. When beta is large, the gradients computed by N at initialization vary wildly. Our approach complements the mean field theory analysis of random networks. From this point of view, we rigorously compute finite width corrections to the statistics of gradients at the edge of chaos.

To convert the input into binary code, hashing algorithm has been widely used for approximate nearest neighbor search on large-scale image sets due to its computation and storage efficiency. Deep hashing further improves the retrieval quality by combining the hash coding with deep neural network. However, a major difficulty in deep hashing lies in the discrete constraints imposed on the network output, which generally makes the optimization NP hard. In this work, we adopt the greedy principle to tackle this NP hard problem by iteratively updating the network toward the probable optimal discrete solution in each iteration. A hash coding layer is designed to implement our approach which strictly uses the sign function in forward propagation to maintain the discrete constraints, while in back propagation the gradients are transmitted intactly to the front layer to avoid the vanishing gradients. In addition to the theoretical derivation, we provide a new perspective to visualize and understand the effectiveness and efficiency of our algorithm. Experiments on benchmark datasets show that our scheme outperforms state-of-the-art hashing methods in both supervised and unsupervised tasks.

Motivated by applications in Optimization, Game Theory, and the training of Generative Adversarial Networks, the convergence properties of first order methods in min-max problems have received extensive study. It has been recognized that they may cycle, and there is no good understanding of their limit points when they do not. When they converge, do they converge to local min-max solutions? We characterize the limit points of two basic first order methods, namely Gradient Descent/Ascent (GDA) and Optimistic Gradient Descent Ascent (OGDA). We show that both dynamics avoid unstable critical points for almost all initializations. Moreover, for small step sizes and under mild assumptions, the set of OGDA-stable critical points is a superset of GDA-stable critical points, which is a superset of local min-max solutions (strict in some cases). The connecting thread is that the behavior of these dynamics can be studied from a dynamical systems perspective.

Stochastic gradient methods are the workhorse (algorithms) of large-scale optimization problems in machine learning, signal processing, and other computational sciences and engineering. This paper studies Markov chain gradient descent, a variant of stochastic gradient descent where the random samples are taken on the trajectory of a Markov chain. Existing results of this method assume convex objectives and a reversible Markov chain and thus have their limitations. We establish new non-ergodic convergence under wider step sizes, for nonconvex problems, and for non-reversible finite-state Markov chains. Nonconvexity makes our method applicable to broader problem classes. Non-reversible finite-state Markov chains, on the other hand, can mix substatially faster. To obtain these results, we introduce a new technique that varies the mixing levels of the Markov chains. The reported numerical results validate our contributions.

We study finite-sum nonconvex optimization problems, where the objective function is an average of $n$ nonconvex functions. We propose a new stochastic gradient descent algorithm based on nested variance reduction. Compared with conventional stochastic variance reduced gradient (SVRG) algorithm that uses two reference points to construct a semi-stochastic gradient with diminishing variance in each iteration, our algorithm uses $K+1$ nested reference points to build a semi-stochastic gradient to further reduce its variance in each iteration.

When observing task demonstrations, human apprentices are able to identify whether a given task is executed correctly long before they gain expertise in actually performing that task. Prior research into learning from demonstrations (LfD) has failed to capture this notion of the acceptability of an execution; meanwhile, temporal logics provide a flexible language for expressing task specifications. Inspired by this, we present Bayesian specification inference, a probabilistic model for inferring task specification as a temporal logic formula. We incorporate methods from probabilistic programming to define our priors, along with a domain-independent likelihood function to enable sampling-based inference. We demonstrate the efficacy of our model for inferring true specifications with over 90% similarity between the inferred specification and the ground truth, both within a synthetic domain and a real-world table setting task.