Applying deep learning to solve real-life instances of hard combinatorial problems has tremendous potential. Research in this direction has focused on the Boolean satisfiability (SAT) problem, both because of its theoretical centrality and practical importance. A major roadblock faced, though, is that training sets are restricted to random formulas of size several orders of magnitude smaller than formulas of practical interest, raising serious concerns about generalization. This is because labeling random formulas of increasing size rapidly becomes intractable. By exploiting the probabilistic method in a fundamental way, we remove this roadblock entirely: we show how to generate correctly labeled random formulas of any desired size, without having to solve the underlying decision problem. Moreover, the difficulty of the classification task for the formulas produced by our generator is tunable by varying a simple scalar parameter. This opens up an entirely new level of sophistication for the machine learning methods that can be brought to bear on Satisfiability. Using our generator, we train existing state-of-the-art models for the task of predicting satisfiability on formulas with 10,000 variables. We find that they do no better than random guessing. As a first indication of what can be achieved with the new generator, we present a novel classifier that performs significantly better than random guessing 99% on the same datasets, for most difficulty levels. Crucially, unlike past approaches that learn based on syntactic features of a formula, our classifier performs its learning on a short prefix of a solver's computation, an approach that we expect to be of independent interest.

This work studies minimization problems with zero-order noisy oracle information under the assumption that the objective function is highly smooth and possibly satisfies additional properties. We consider two kinds of zero-order projected gradient descent algorithms, which differ in the form of the gradient estimator. The first algorithm uses a gradient estimator based on randomization over the $\ell_2$ sphere due to Bach and Perchet (2016). We present an improved analysis of this algorithm on the class of highly smooth and strongly convex functions studied in the prior work, and we derive rates of convergence for two more general classes of non-convex functions. Namely, we consider highly smooth functions satisfying the Polyak-{\L}ojasiewicz condition and the class of highly smooth functions with no additional property. The second algorithm is based on randomization over the $\ell_1$ sphere, and it extends to the highly smooth setting the algorithm that was recently proposed for Lipschitz convex functions in Akhavan et al. (2022). We show that, in the case of noiseless oracle, this novel algorithm enjoys better bounds on bias and variance than the $\ell_2$ randomization and the commonly used Gaussian randomization algorithms, while in the noisy case both $\ell_1$ and $\ell_2$ algorithms benefit from similar improved theoretical guarantees. The improvements are achieved thanks to a new proof techniques based on Poincar\'e type inequalities for uniform distributions on the $\ell_1$ or $\ell_2$ spheres. The results are established under weak (almost adversarial) assumptions on the noise. Moreover, we provide minimax lower bounds proving optimality or near optimality of the obtained upper bounds in several cases.

A comparison-based search algorithm lets a user find a target item $t$ in a database by answering queries of the form, ``Which of items $i$ and $j$ is closer to $t$?'' Instead of formulating an explicit query (such as one or several keywords), the user navigates towards the target via a sequence of such (typically noisy) queries. We propose a scale-free probabilistic oracle model called $\gamma$-CKL for such similarity triplets $(i,j;t)$, which generalizes the CKL triplet model proposed in the literature. The generalization affords independent control over the discriminating power of the oracle and the dimension of the feature space containing the items. We develop a search algorithm with provably exponential rate of convergence under the $\gamma$-CKL oracle, thanks to a backtracking strategy that deals with the unavoidable errors in updating the belief region around the target. We evaluate the performance of the algorithm both over the posited oracle and over several real-world triplet datasets. We also report on a comprehensive user study, where human subjects navigate a database of face portraits.

Multi-robot path finding in dynamic environments is a highly challenging classic problem. In the movement process, robots need to avoid collisions with other moving robots while minimizing their travel distance. Previous methods for this problem either continuously replan paths using heuristic search methods to avoid conflicts or choose appropriate collision avoidance strategies based on learning approaches. The former may result in long travel distances due to frequent replanning, while the latter may have low learning efficiency due to low sample exploration and utilization, and causing high training costs for the model. To address these issues, we propose a path planning method, MAPPOHR, which combines heuristic search, empirical rules, and multi-agent reinforcement learning. The method consists of two layers: a real-time planner based on the multi-agent reinforcement learning algorithm, MAPPO, which embeds empirical rules in the action output layer and reward functions, and a heuristic search planner used to create a global guiding path. During movement, the heuristic search planner replans new paths based on the instructions of the real-time planner. We tested our method in 10 different conflict scenarios. The experiments show that the planning performance of MAPPOHR is better than that of existing learning and heuristic methods. Due to the utilization of empirical knowledge and heuristic search, the learning efficiency of MAPPOHR is higher than that of existing learning methods.

A subgraph is constructed by using a subset of vertices and edges of a given graph. There exist many graph properties that are hereditary for subgraphs. Hence, researchers from different communities have paid a great deal of attention in studying numerous subgraph problems, on top of the ordinary graph problems. Many algorithms are proposed in studying subgraph problems, where one common approach is by extracting the patterns and structures of a given graph. Due to the complex structures of certain types of graphs and to improve overall performances of the existing frameworks, machine learning techniques have recently been employed in dealing with various subgraph problems. In this article, we present a comprehensive review on five well known subgraph problems that have been tackled by using machine learning methods. They are subgraph isomorphism (both counting and matching), maximum common subgraph, community detection and community search problems. We provide an outline of each proposed method, and examine its designs and performances. We also explore non-learning-based algorithms for each problem and a brief discussion is given. We then suggest some promising research directions in this area, hoping that relevant subgraph problems can be tackled by using a similar strategy. Since there is a huge growth in employing machine learning techniques in recent years, we believe that this survey will serve as a good reference point to relevant research communities.

We tackle the Online 3D Bin Packing Problem, a challenging yet practically useful variant of the classical Bin Packing Problem. In this problem, the items are delivered to the agent without informing the full sequence information. Agent must directly pack these items into the target bin stably without changing their arrival order, and no further adjustment is permitted. Online 3D-BPP can be naturally formulated as Markov Decision Process (MDP). We adopt deep reinforcement learning, in particular, the on-policy actor-critic framework, to solve this MDP with constrained action space. To learn a practically feasible packing policy, we propose three critical designs. First, we propose an online analysis of packing stability based on a novel stacking tree. It attains a high analysis accuracy while reducing the computational complexity from $O(N^2)$ to $O(N \log N)$, making it especially suited for RL training. Second, we propose a decoupled packing policy learning for different dimensions of placement which enables high-resolution spatial discretization and hence high packing precision. Third, we introduce a reward function that dictates the robot to place items in a far-to-near order and therefore simplifies the collision avoidance in movement planning of the robotic arm. Furthermore, we provide a comprehensive discussion on several key implemental issues. The extensive evaluation demonstrates that our learned policy outperforms the state-of-the-art methods significantly and is practically usable for real-world applications.

Using the 20 questions estimation framework with query-dependent noise, we study non-adaptive search strategies for a moving target over the unit cube with unknown initial location and velocities under a piecewise constant velocity model. In this search problem, there is an oracle who knows the instantaneous location of the target at any time. Our task is to query the oracle as few times as possible to accurately estimate the location of the target at any specified time. We first study the case where the oracle's answer to each query is corrupted by discrete noise and then generalize our results to the case of additive white Gaussian noise. In our formulation, the performance criterion is the resolution, which is defined as the maximal $L_\infty$ distance between the true locations and estimated locations. We characterize the minimal resolution of an optimal non-adaptive query procedure with a finite number of queries by deriving non-asymptotic and asymptotic bounds. Our bounds are tight in the first-order asymptotic sense when the number of queries satisfies a certain condition and our bounds are tight in the stronger second-order asymptotic sense when the target moves with a constant velocity. To prove our results, we relate the current problem to channel coding, borrow ideas from finite blocklength information theory and construct bounds on the number of possible quantized target trajectories.

Given a (machine learning) classifier and a collection of unlabeled data, how can we efficiently identify misclassification patterns presented in this dataset? To address this problem, we propose a human-machine collaborative framework that consists of a team of human annotators and a sequential recommendation algorithm. The recommendation algorithm is conceptualized as a stochastic sampler that, in each round, queries the annotators a subset of samples for their true labels and obtains the feedback information on whether the samples are misclassified. The sampling mechanism needs to balance between discovering new patterns of misclassification (exploration) and confirming the potential patterns of classification (exploitation). We construct a determinantal point process, whose intensity balances the exploration-exploitation trade-off through the weighted update of the posterior at each round to form the generator of the stochastic sampler. The numerical results empirically demonstrate the competitive performance of our framework on multiple datasets at various signal-to-noise ratios.

Mobile and edge computing devices for always-on classification tasks require energy-efficient neural network architectures. In this paper we present several changes to neural architecture searches (NAS) that improve the chance of success in practical situations. Our search simultaneously optimizes for network accuracy, energy efficiency and memory usage. We benchmark the performance of our search on real hardware, but since running thousands of tests with real hardware is difficult we use a random forest model to roughly predict the energy usage of a candidate network. We present a search strategy that uses both Bayesian and regularized evolutionary search with particle swarms, and employs early-stopping to reduce the computational burden. Our search, evaluated on a sound-event classification dataset based upon AudioSet, results in an order of magnitude less energy per inference and a much smaller memory footprint than our baseline MobileNetV1/V2 implementations while slightly improving task accuracy. We also demonstrate how combining a 2D spectrogram with a convolution with many filters causes a computational bottleneck for audio classification and that alternative approaches reduce the computational burden but sacrifice task accuracy.

Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction predictors with multi-step planners has led to promising results. However, the single-step predictors are mostly trained offline to optimize the single-step accuracy, without considering complete routes. Here, we leverage reinforcement learning (RL) to improve the single-step predictor, by using a tree-shaped MDP to optimize complete routes. Specifically, we propose a novel online training algorithm, called Planning with Dual Value Networks (PDVN), which alternates between the planning phase and updating phase. In PDVN, we construct two separate value networks to predict the synthesizability and cost of molecules, respectively. To maintain the single-step accuracy, we design a two-branch network structure for the single-step predictor. On the widely-used USPTO dataset, our PDVN algorithm improves the search success rate of existing multi-step planners (e.g., increasing the success rate from 85.79% to 98.95% for Retro*, and reducing the number of model calls by half while solving 99.47% molecules for RetroGraph). Additionally, PDVN helps find shorter synthesis routes (e.g., reducing the average route length from 5.76 to 4.83 for Retro*, and from 5.63 to 4.78 for RetroGraph).