Automated machine learning (AutoML) is essentially automating the process of applying machine learning to real-world problems. The primary goals of AutoML tools are to provide methods and processes to make Machine Learning available for non-Machine Learning experts (domain experts), to improve efficiency of Machine Learning and to accelerate research on Machine Learning. Although automation and efficiency are some of AutoML's main selling points, the process still requires a surprising level of human involvement. A number of vital steps of the machine learning pipeline, including understanding the attributes of domain-specific data, defining prediction problems, creating a suitable training data set etc. still tend to be done manually by a data scientist on an ad-hoc basis. Often, this process requires a lot of back-and-forth between the data scientist and domain experts, making the whole process more difficult and inefficient. Altogether, AutoML systems are still far from a "real automatic system". In this review article, we present a level-wise taxonomic perspective on AutoML systems to-date and beyond, i.e., we introduce a new classification system with seven levels to distinguish AutoML systems based on their level of autonomy. We first start with a discussion on how an end-to-end Machine learning pipeline actually looks like and which sub-tasks of Machine learning Pipeline has indeed been automated so far. Next, we highlight the sub-tasks which are still done manually by a data-scientist in most cases and how that limits a domain expert's access to Machine learning. Then, we introduce the novel level-based taxonomy of AutoML systems and define each level according to their scope of automation support. Finally, we provide a road-map of future research endeavor in the area of AutoML and discuss some important challenges in achieving this ambitious goal.

One challenging and essential task in biochemistry is the generation of novel molecules with desired properties. Novel molecule generation remains a challenge since the molecule space is difficult to navigate through, and the generated molecules should obey the rules of chemical valency. Through this work, we propose a novel method, which we call unitMCTS, to perform molecule generation by making a unit change to the molecule at every step using Monte Carlo Tree Search. We show that this method outperforms the recently published techniques on benchmark molecular optimization tasks such as QED and penalized logP. We also demonstrate the usefulness of this method in improving molecule properties while being similar to the starting molecule. Given that there is no learning involved, our method finds desired molecules within a shorter amount of time.

Modern machine learning workloads use large models, with complex structures, that are very expensive to execute. The devices that execute complex models are becoming increasingly heterogeneous as we see a flourishing of domain-specific accelerators being offered as hardware accelerators in addition to CPUs. These trends necessitate distributing the workload across multiple devices. Recent work has shown that significant gains can be obtained with model parallelism, i.e, partitioning a neural network's computational graph onto multiple devices. In particular, this form of parallelism assumes a pipeline of devices, which is fed a stream of samples and yields high throughput for training and inference of DNNs. However, for such settings (large models and multiple heterogeneous devices), we require automated algorithms and toolchains that can partition the ML workload across devices. In this paper, we identify and isolate the structured optimization problem at the core of device placement of DNN operators, for both inference and training, especially in modern pipelined settings. We then provide algorithms that solve this problem to optimality. We demonstrate the applicability and efficiency of our approaches using several contemporary DNN computation graphs.

We present a local search framework to design and analyze both combinatorial algorithms and rounding algorithms for experimental design problems. This framework provides a unifying approach to match and improve all known results in D/A/E-design and to obtain new results in previously unknown settings. For combinatorial algorithms, we provide a new analysis of the classical Fedorov's exchange method. We prove that this simple local search algorithm works well as long as there exists an almost optimal solution with good condition number. Moreover, we design a new combinatorial local search algorithm for E-design using the regret minimization framework. For rounding algorithms, we provide a unified randomized exchange algorithm to match and improve previous results for D/A/E-design. Furthermore, the algorithm works in the more general setting to approximately satisfy multiple knapsack constraints, which can be used for weighted experimental design and for incorporating fairness constraints into experimental design.

Unsupervised discretization is a crucial step in many knowledge discovery tasks. The state-of-the-art method for one-dimensional data infers locally adaptive histograms using the minimum description length (MDL) principle, but the multi-dimensional case is far less studied: current methods consider the dimensions one at a time (if not independently), which result in discretizations based on rectangular cells of adaptive size. Unfortunately, this approach is unable to adequately characterize dependencies among dimensions and/or results in discretizations consisting of more cells (or bins) than is desirable. To address this problem, we propose an expressive model class that allows for far more flexible partitions of two-dimensional data. We extend the state of the art for the one-dimensional case to obtain a model selection problem based on the normalised maximum likelihood, a form of refined MDL. As the flexibility of our model class comes at the cost of a vast search space, we introduce a heuristic algorithm, named PALM, which partitions each dimension alternately and then merges neighbouring regions, all using the MDL principle. Experiments on synthetic data show that PALM 1) accurately reveals ground truth partitions that are within the model class (i.e., the search space), given a large enough sample size; 2) approximates well a wide range of partitions outside the model class; 3) converges, in contrast to its closest competitor IPD; and 4) is self-adaptive with regard to both sample size and local density structure of the data despite being parameter-free. Finally, we apply our algorithm to two geographic datasets to demonstrate its real-world potential.

Machine learned models often must abide by certain requirements (e.g., fairness or legal). This has spurred interested in developing approaches that can provably verify whether a model satisfies certain properties. This paper introduces a generic algorithm called Veritas that enables tackling multiple different verification tasks for tree ensemble models like random forests (RFs) and gradient boosting decision trees (GBDTs). This generality contrasts with previous work, which has focused exclusively on either adversarial example generation or robustness checking. Veritas formulates the verification task as a generic optimization problem and introduces a novel search space representation. Veritas offers two key advantages. First, it provides anytime lower and upper bounds when the optimization problem cannot be solved exactly. In contrast, many existing methods have focused on exact solutions and are thus limited by the verification problem being NP-complete. Second, Veritas produces full (bounded suboptimal) solutions that can be used to generate concrete examples. We experimentally show that Veritas outperforms the previous state of the art by (a) generating exact solutions more frequently, (b) producing tighter bounds when (a) is not possible, and (c) offering orders of magnitude speed ups. Subsequently, Veritas enables tackling more and larger real-world verification scenarios.

We consider the sequential optimization of an unknown function from noisy feedback using Gaussian process modeling. A prevailing approach to this problem involves choosing query points based on finding the maximum of an upper confidence bound (UCB) score over the entire domain of the function. Due to the multi-modal nature of the UCB, this maximization can only be approximated, usually using an increasingly fine sequence of discretizations of the entire domain, making such methods computationally prohibitive. We propose a general approach that reduces the computational complexity of this class of algorithms by a factor of $O(T^{2d-1})$ (where $T$ is the time horizon and $d$ the dimension of the function domain), while preserving the same regret order. The significant reduction in computational complexity results from two key features of the proposed approach: (i) a tree-based localized search strategy rooted in the methodology of domain shrinking to achieve increasing accuracy with a constant-size discretization; (ii) a localized optimization with the objective relaxed from a global maximizer to any point with value exceeding a given threshold, where the threshold is updated iteratively to approach the maximum as the search deepens. More succinctly, the proposed optimization strategy is a sequence of localized searches in the domain of the function guided by an iterative search in the range of the function to approach the maximum.

Learning heuristics for combinatorial optimization problems through graph neural networks have recently shown promising results on some classic NP-hard problems. These are single-level optimization problems with only one player. Multilevel combinatorial optimization problems are their generalization, encompassing situations with multiple players taking decisions sequentially. By framing them in a multi-agent reinforcement learning setting, we devise a value-based method to learn to solve multilevel budgeted combinatorial problems involving two players in a zero-sum game over a graph. Our framework is based on a simple curriculum: if an agent knows how to estimate the value of instances with budgets up to $B$, then solving instances with budget $B+1$ can be done in polynomial time regardless of the direction of the optimization by checking the value of every possible afterstate. Thus, in a bottom-up approach, we generate datasets of heuristically solved instances with increasingly larger budgets to train our agent. We report results close to optimality on graphs up to $100$ nodes and a $185 \times$ speedup on average compared to the quickest exact solver known for the Multilevel Critical Node problem, a max-min-max trilevel problem that has been shown to be at least $\Sigma_2^p$-hard.

We develop a novel and single-loop variance-reduced algorithm to solve a class of stochastic nonconvex-convex minimax problems involving a nonconvex-linear objective function, which has various applications in different fields such as machine learning and robust optimization. This problem class has several computational challenges due to its nonsmoothness, nonconvexity, nonlinearity, and non-separability of the objective functions. Our approach relies on a new combination of recent ideas, including smoothing and hybrid biased variance-reduced techniques. Our algorithm and its variants can achieve $\mathcal{O}(T^{-2/3})$-convergence rate and the best known oracle complexity under standard assumptions, where $T$ is the iteration counter. They have several computational advantages compared to existing methods such as simple to implement and less parameter tuning requirements. They can also work with both single sample or mini-batch on derivative estimators, and with constant or diminishing step-sizes. We demonstrate the benefits of our algorithms over existing methods through two numerical examples, including a nonsmooth and nonconvex-non-strongly concave minimax model.

The design of handcrafted neural networks requires a lot of time and resources. Recent techniques in Neural Architecture Search (NAS) have proven to be competitive or better than traditional handcrafted design, although they require domain knowledge and have generally used limited search spaces. In this paper, we propose a novel framework for neural architecture search, utilizing a dictionary of models of base tasks and the similarity between the target task and the atoms of the dictionary; hence, generating an adaptive search space based on the base models of the dictionary. By introducing a gradient-based search algorithm, we can evaluate and discover the best architecture in the search space without fully training the networks. The experimental results show the efficacy of our proposed task-aware approach.