There has been significant recent progress designing deep generative models that generate realistic sequence data such as text or music. Nevertheless, it remains difficult to incorporate high-level structure to guide the generative process, and many such models perform well on local coherence, but less so on global coherence. We propose a novel approach for incorporating global structure in the form of relational constraints between different subcomponents of an example (e.g., lines of a poem or measures of music). Our generative model has two parts: (i) one model to generate a realistic set of relational constraints, and (ii) a second model to generate realistic data satisfying these constraints. For model (i), we propose a constrained optimization algorithm that infers the relational constraints present in the training data, and then learn a generative model based on the resulting constraint data. In our experiments, we show that our approach significantly improves over state-of-the-art in terms of capturing high-level structure in the data, while performing comparably or better in terms of low-level structure. We also show that using constrained optimization for part (ii) as well leads to increased controllability with little decrease in quality compared to pure learning-based models.

Real-world applications often combine learning and optimization problems on graphs. For instance, our objective may be to cluster the graph in order to detect meaningful communities (or solve other common graph optimization problems such as facility location, maxcut, and so on). However, graphs or related attributes are often only partially observed, introducing learning problems such as link prediction which must be solved prior to optimization. Standard approaches treat learning and optimization entirely separately, while recent machine learning work aims to predict the optimal solution directly from the inputs. Here, we propose an alternative decision-focused learning approach that integrates a differentiable proxy for common graph optimization problems as a layer in learned systems. The main idea is to learn a representation that maps the original optimization problem onto a simpler proxy problem that can be efficiently differentiated through. Experimental results show that our ClusterNet system outperforms both pure end-to-end approaches (that directly predict the optimal solution) and standard approaches that entirely separate learning and optimization.

Ordinary differential equation (ODE) models of gradient-based optimization methods can provide insights into the dynamics of learning and inspire the design of new algorithms. Unfortunately, this thought-provoking perspective is weakened by the fact that, in the worst case, the error between the algorithm steps and its ODE approximation grows exponentially with the number of iterations. In an attempt to encourage the use of continuous-time methods in optimization, we show that, if some additional regularity on the objective is assumed, the ODE representations of Gradient Descent and Heavy-ball do not suffer from the aforementioned problem, once we allow for a small perturbation on the algorithm initial condition. In the dynamical systems literature, this phenomenon is called shadowing. Our analysis relies on the concept of hyperbolicity, as well as on tools from numerical analysis.

Although optimization is the longstanding, algorithmic backbone of machine learning new models still require the time-consuming implementation of new solvers. As a result, there are thousands of implementations of optimization algorithms for machine learning problems. A natural question is, if it is always necessary to implement a new solver, or is there one algorithm that is sufficient for most models. Common belief suggests that such a one-algorithm-fits-all approach cannot work, because this algorithm cannot exploit model specific structure. At least, a generic algorithm cannot be efficient and robust on a wide variety of problems.

We consider the problem of multi-objective (MO) blackbox optimization using expensive function evaluations, where the goal is to approximate the true Pareto-set of solutions by minimizing the number of function evaluations. For example, in hardware design optimization, we need to find the designs that trade-off performance, energy, and area overhead using expensive simulations. We propose a novel approach referred to as Max-value Entropy Search for Multi-objective Optimization (MESMO) to solve this problem. MESMO employs an output-space entropy based acquisition function to efficiently select the sequence of inputs for evaluation for quickly uncovering high-quality solutions. We also provide theoretical analysis to characterize the efficacy of MESMO. Our experiments on several synthetic and real-world benchmark problems show that MESMO consistently outperforms state-of-the-art algorithms.

Multi-task learning is a powerful method for solving multiple correlated tasks simultaneously. However, it is often impossible to find one single solution to optimize all the tasks, since different tasks might conflict with each other. Recently, a novel method is proposed to find one single Pareto optimal solution with good trade-off among different tasks by casting multi-task learning as multiobjective optimization. In this paper, we generalize this idea and propose a novel Pareto multi-task learning algorithm (Pareto MTL) to find a set of well-distributed Pareto solutions which can represent different trade-offs among different tasks. The proposed algorithm first formulates a multi-task learning problem as a multiobjective optimization problem, and then decomposes the multiobjective optimization problem into a set of constrained subproblems with different trade-off preferences. By solving these subproblems in parallel, Pareto MTL can find a set of well-representative Pareto optimal solutions with different trade-off among all tasks. Practitioners can easily select their preferred solution from these Pareto solutions, or use different trade-off solutions for different situations. Experimental results confirm that the proposed algorithm can generate well-representative solutions and outperform some state-of-the-art algorithms on many multi-task learning applications.

Bayesian optimization over the latent spaces of deep autoencoder models (DAEs) has recently emerged as a promising new approach for optimizing challenging black-box functions over structured, discrete, hard-to-enumerate search spaces (e.g., molecules). Here the DAE dramatically simplifies the search space by mapping inputs into a continuous latent space where familiar Bayesian optimization tools can be more readily applied. Despite this simplification, the latent space typically remains high-dimensional. Thus, even with a well-suited latent space, these approaches do not necessarily provide a complete solution, but may rather shift the structured optimization problem to a high-dimensional one. In this paper, we propose LOL-BO, which adapts the notion of trust regions explored in recent work on high-dimensional Bayesian optimization to the structured setting. By reformulating the encoder to function as both an encoder for the DAE globally and as a deep kernel for the surrogate model within a trust region, we better align the notion of local optimization in the latent space with local optimization in the input space. LOL-BO achieves as much as 20 times improvement over state-of-the-art latent space Bayesian optimization methods across six real-world benchmarks, demonstrating that improvement in optimization strategies is as important as developing better DAE models.

The incorporation of cutting planes within the branch-and-bound algorithm, known as branch-and-cut, forms the backbone of modern integer programming solvers. These solvers are the foremost method for solving discrete optimization problems and thus have a vast array of applications in machine learning, operations research, and many other fields. Choosing cutting planes effectively is a major research topic in the theory and practice of integer programming. We conduct a novel structural analysis of branch-and-cut that pins down how every step of the algorithm is affected by changes in the parameters defining the cutting planes added to the input integer program. Our main application of this analysis is to derive sample complexity guarantees for using machine learning to determine which cutting planes to apply during branch-and-cut. These guarantees apply to infinite families of cutting planes, such as the family of Gomory mixed integer cuts, which are responsible for the main breakthrough speedups of integer programming solvers. We exploit geometric and combinatorial structure of branch-and-cut in our analysis, which provides a key missing piece for the recent generalization theory of branch-and-cut.

Stochastic classifiers arise in a number of machine learning problems, and have become especially prominent of late, as they often result from constrained optimization problems, e.g. for fairness, churn, or custom losses. Despite their utility, the inherent randomness of stochastic classifiers may cause them to be problematic to use in practice for a variety of practical reasons. In this paper, we attempt to answer the theoretical question of how well a stochastic classifier can be approximated by a deterministic one, and compare several different approaches, proving lower and upper bounds. We also experimentally investigate the pros and cons of these methods, not only in regard to how successfully each deterministic classifier approximates the original stochastic classifier, but also in terms of how well each addresses the other issues that can make stochastic classifiers undesirable.

Stochastic Gradient Boosting (SGB) is a widely used approach to regularization of boosting models based on decision trees. It was shown that, in many cases, random sampling at each iteration can lead to better generalization performance of the model and can also decrease the learning time. Different sampling approaches were proposed, where probabilities are not uniform, and it is not currently clear which approach is the most effective. In this paper, we formulate the problem of randomization in SGB in terms of optimization of sampling probabilities to maximize the estimation accuracy of split scoring used to train decision trees.This optimization problem has a closed-form nearly optimal solution, and it leads to a new sampling technique, which we call Minimal Variance Sampling (MVS).The method both decreases the number of examples needed for each iteration of boosting and increases the quality of the model significantly as compared to the state-of-the art sampling methods. The superiority of the algorithm was confirmed by introducing MVS as a new default option for subsampling in CatBoost, a gradient boosting library achieving state-of-the-art quality on various machine learning tasks.