Hierarchical clustering is a critical task in numerous domains. Many approaches are based on heuristics and the properties of the resulting clusterings are studied post hoc. However, in several applications, there is a natural cost function that can be used to characterize the quality of the clustering. In those cases, hierarchical clustering can be seen as a combinatorial optimization problem. To that end, we introduce a new approach based on A* search. We overcome the prohibitively large search space by combining A* with a novel \emph{trellis} data structure. This combination results in an exact algorithm that scales beyond previous state of the art, from a search space with $10^{12}$ trees to $10^{15}$ trees, and an approximate algorithm that improves over baselines, even in enormous search spaces that contain more than $10^{1000}$ trees. We empirically demonstrate that our method achieves substantially higher quality results than baselines for a particle physics use case and other clustering benchmarks. We describe how our method provides significantly improved theoretical bounds on the time and space complexity of A* for clustering.

We improve the scalability of Branch and Bound (BaB) algorithms for formally proving input-output properties of neural networks. First, we propose novel bounding algorithms based on Lagrangian Decomposition. Previous works have used off-the-shelf solvers to solve relaxations at each node of the BaB tree, or constructed weaker relaxations that can be solved efficiently, but lead to unnecessarily weak bounds. Our formulation restricts the optimization to a subspace of the dual domain that is guaranteed to contain the optimum, resulting in accelerated convergence. Furthermore, it allows for a massively parallel implementation, which is amenable to GPU acceleration via modern deep learning frameworks. Second, we present a novel activation-based branching strategy. By coupling an inexpensive heuristic with fast dual bounding, our branching scheme greatly reduces the size of the BaB tree compared to previous heuristic methods. Moreover, it performs competitively with a recent strategy based on learning algorithms, without its large offline training cost. Finally, we design a BaB framework, named Branch and Dual Network Bound (BaDNB), based on our novel bounding and branching algorithms. We show that BaDNB outperforms previous complete verification systems by a large margin, cutting average verification times by factors up to 50 on adversarial robustness properties.

Path finding is a well-studied problem in AI, which is often framed as graph search. Any-angle path finding is a technique that augments the initial graph with additional edges to build shorter paths to the goal. Indeed, optimal algorithms for any-angle path finding in static environments exist. However, when dynamic obstacles are present and time is the objective to be minimized, these algorithms can no longer guarantee optimality. In this work, we elaborate on why this is the case and what techniques can be used to solve the problem optimally. We present two algorithms, grounded in the same idea, that can obtain provably optimal solutions to the considered problem. One of them is a naive algorithm and the other one is much more involved. We conduct a thorough empirical evaluation showing that, in certain setups, the latter algorithm might be as fast as the previously-known greedy non-optimal solver while providing solutions of better quality. In some (rare) cases, the difference in cost is up to 76%, while on average it is lower than one percent (the same cost difference is typically observed between optimal and greedy any-angle solvers in static environments).

Many decisions involve choosing an uncertain course of actions in deep and wide decision trees, as when we plan to visit an exotic country for vacation. In these cases, exhaustive search for the best sequence of actions is not tractable due to the large number of possibilities and limited time or computational resources available to make the decision. Therefore, planning agents need to balance breadth (exploring many actions at each level of the tree) and depth (exploring many levels in the tree) to allocate optimally their finite search capacity. We provide efficient analytical solutions and numerical analysis to the problem of allocating finite sampling capacity in one shot to large decision trees. We find that in general the optimal policy is to allocate few samples per level so that deep levels can be reached, thus favoring depth over breadth search. In contrast, in poor environments and at low capacity, it is best to broadly sample branches at the cost of not sampling deeply, although this policy is marginally better than deep allocations. Our results provide a theoretical foundation for the optimality of deep imagination for planning and show that it is a generally valid heuristic that could have evolved from the finite constraints of cognitive systems.

We propose a novel policy update that combines regularized policy optimization with model learning as an auxiliary loss. The update (henceforth Muesli) matches MuZero's state-of-the-art performance on Atari. Notably, Muesli does so without using deep search: it acts directly with a policy network and has computation speed comparable to model-free baselines. The Atari results are complemented by extensive ablations, and by additional results on continuous control and 9x9 Go.

Machine Learning (ML) techniques are becoming an invaluable support for network intrusion detection, especially in revealing anomalous flows, which often hide cyber-threats. Typically, ML algorithms are exploited to classify/recognize data traffic on the basis of statistical features such as inter-arrival times, packets length distribution, mean number of flows, etc. Dealing with the vast diversity and number of features that typically characterize data traffic is a hard problem. This results in the following issues: i) the presence of so many features leads to lengthy training processes (particularly when features are highly correlated), while prediction accuracy does not proportionally improve; ii) some of the features may introduce bias during the classification process, particularly those that have scarce relation with the data traffic to be classified. To this end, by reducing the feature space and retaining only the most significant features, Feature Selection (FS) becomes a crucial pre-processing step in network management and, specifically, for the purposes of network intrusion detection. In this review paper, we complement other surveys in multiple ways: i) evaluating more recent datasets (updated w.r.t. obsolete KDD 99) by means of a designed-from-scratch Python-based procedure; ii) providing a synopsis of most credited FS approaches in the field of intrusion detection, including Multi-Objective Evolutionary techniques; iii) assessing various experimental analyses such as feature correlation, time complexity, and performance. Our comparisons offer useful guidelines to network/security managers who are considering the incorporation of ML concepts into network intrusion detection, where trade-offs between performance and resource consumption are crucial.

Reinforcement learning agents need a reward signal to learn successful policies. When this signal is sparse or the corresponding gradient is deceptive, such agents need a dedicated mechanism to efficiently explore their search space without relying on the reward. Looking for a large diversity of behaviors or using Motion Planning (MP) algorithms are two options in this context. In this paper, we build on the common roots between these two options to investigate the properties of two diversity search algorithms, the Novelty Search and the Goal Exploration Process algorithms. These algorithms look for diversity in an outcome space or behavioral space which is generally hand-designed to represent what matters for a given task. The relation to MP algorithms reveals that the smoothness, or lack of smoothness of the mapping between the policy parameter space and the outcome space plays a key role in the search efficiency. In particular, we show empirically that, if the mapping is smooth enough, i.e. if two close policies in the parameter space lead to similar outcomes, then diversity algorithms tend to inherit exploration properties of MP algorithms. By contrast, if it is not, diversity algorithms lose these properties and their performance strongly depends on specific heuristics, notably filtering mechanisms that discard some of the explored policies.

The irregular strip packing problem (ISP), or often called the nesting problem, is the one of the representative cutting and packing problems that emerges in a wide variety of industrial applications, such as garment manufacturing, sheet metal cutting, furniture making and shoe manufacturing [Alvarez-Valdes et al., 2018, Scheithauer, 2018]. This problem is categorized as the two-dimensional, irregular open dimensional problem in Dyckhoff [1990], Wäscher et al. [2007]. Given a set of pieces of irregular shapes and a rectangular container with a fixed width and a variable length, this problem asks a feasible layout of the pieces into the container such that no pair of pieces overlaps with each other and the container length is minimized. We note that rotations of pieces are usually restricted to a few number of degrees (e.g., 0 or 180 degrees) in many industrial applications, because textiles have grain and may have a drawing pattern. Figure 1 shows an instance of the ISP and a feasible solution. The first issue encountered when handling the ISP is how to represent the irregular shapes. In computer graphics, the irregular shapes are often represented in two models as shown in Figure 2: the vector model represents an irregular shape as a set of chained line and curve segments forming its outline, and the raster model (also known as the bitmap model) represents an irregular shape as a set of grid pixels forming its inside.

Making inferences with a deep neural network on a batch of states is much faster with a GPU than making inferences on one state after another. We build on this property to propose Monte Carlo Tree Search algorithms using batched inferences. Instead of using either a search tree or a transposition table we propose to use both in the same algorithm. The transposition table contains the results of the inferences while the search tree contains the statistics of Monte Carlo Tree Search. We also propose to analyze multiple heuristics that improve the search: the $\mu$ FPU, the Virtual Mean, the Last Iteration and the Second Move heuristics. They are evaluated for the game of Go using a MobileNet neural network.

We consider the problem of sparse nonnegative matrix factorization (NMF) with archetypal regularization. The goal is to represent a collection of data points as nonnegative linear combinations of a few nonnegative sparse factors with appealing geometric properties, arising from the use of archetypal regularization. We generalize the notion of robustness studied in Javadi and Montanari (2019) (without sparsity) to the notions of (a) strong robustness that implies each estimated archetype is close to the underlying archetypes and (b) weak robustness that implies there exists at least one recovered archetype that is close to the underlying archetypes. Our theoretical results on robustness guarantees hold under minimal assumptions on the underlying data, and applies to settings where the underlying archetypes need not be sparse. We propose new algorithms for our optimization problem; and present numerical experiments on synthetic and real datasets that shed further insights into our proposed framework and theoretical developments.