We propose and investigate probabilistic guarantees for the adversarial robustness of classification algorithms. While traditional formal verification approaches for robustness are intractable and sampling-based approaches do not provide formal guarantees, our approach is able to efficiently certify a probabilistic relaxation of robustness. The key idea is to sample an $\epsilon$-net and invoke a local robustness oracle on the sample. Remarkably, the size of the sample needed to achieve probably approximately global robustness guarantees is independent of the input dimensionality, the number of classes, and the learning algorithm itself. Our approach can, therefore, be applied even to large neural networks that are beyond the scope of traditional formal verification. Experiments empirically confirm that it characterizes robustness better than state-of-the-art sampling-based approaches and scales better than formal methods.

We investigate the distance function learned by message passing neural networks (MPNNs) in specific tasks, aiming to capture the functional distance between prediction targets that MPNNs implicitly learn. This contrasts with previous work, which links MPNN distances on arbitrary tasks to structural distances on graphs that ignore task-specific information. To address this gap, we distill the distance between MPNN embeddings into an interpretable graph distance. Our method uses optimal transport on the Weisfeiler Leman Labeling Tree (WILT), where the edge weights reveal subgraphs that strongly influence the distance between embeddings. This approach generalizes two well-known graph kernels and can be computed in linear time. Through extensive experiments, we demonstrate that MPNNs define the relative position of embeddings by focusing on a small set of subgraphs that are known to be functionally important in the domain.

We systematically investigate the expressive power of path-based graph neural networks. While it has been shown that path-based graph neural networks can achieve strong empirical results, an investigation into their expressive power is lacking. Therefore, we propose PATH-WL, a general class of color refinement algorithms based on paths and shortest path distance information. We show that PATH-WL is incomparable to a wide range of expressive graph neural networks, can count cycles, and achieves strong empirical results on the notoriously difficult family of strongly regular graphs. Our theoretical results indicate that PATH-WL forms a new hierarchy of highly expressive graph neural networks.

We present a logic based interpretable model for learning on graphs and an algorithm to distill this model from a Graph Neural Network (GNN). Recent results have shown connections between the expressivity of GNNs and the two-variable fragment of first-order logic with counting quantifiers (C2). We introduce a decision-tree based model which leverages an extension of C2 to distill interpretable logical classifiers from GNNs. We test our approach on multiple GNN architectures. The distilled models are interpretable, succinct, and attain similar accuracy to the underlying GNN. Furthermore, when the ground truth is expressible in C2, our approach outperforms the GNN.

We investigate novel random graph embeddings that can be computed in expected polynomial time and that are able to distinguish all non-isomorphic graphs in expectation. Previous graph embeddings have limited expressiveness and either cannot distinguish all graphs or cannot be computed efficiently for every graph. To be able to approximate arbitrary functions on graphs, we are interested in efficient alternatives that become arbitrarily expressive with increasing resources. Our approach is based on Lovász’ characterisation of graph isomorphism through an infinite dimensional vector of homomorphism counts. Our empirical evaluation shows competitive results on several benchmark graph learning tasks.

We systematically investigate graph transformations that enable standard message passing to simulate state-of-the-art graph neural networks (GNNs) without loss of expressivity. Using these, many state-of-the-art GNNs can be implemented with message passing operations from standard libraries, eliminating many sources of implementation issues and allowing for better code optimization. We distinguish between weak and strong simulation: weak simulation achieves the same expressivity only after several message passing steps while strong simulation achieves this after every message passing step. Our contribution leads to a direct way to translate common operations of non-standard GNNs to graph transformations that allow for strong or weak simulation. Our empirical evaluation shows competitive predictive performance of message passing on transformed graphs for various molecular benchmark datasets, in several cases surpassing the original GNNs.

We systematically study the query complexity of learning geodesically convex halfspaces on graphs. Geodesic convexity is a natural generalisation of Euclidean convexity and allows the definition of convex sets and halfspaces on graphs. We prove an upper bound on the query complexity linear in the treewidth and the minimum hull set size but only logarithmic in the diameter. We show tight lower bounds along well-established separation axioms and identify the Radon number as a central parameter of the query complexity and the VC dimension. While previous bounds typically depend on the cut size of the labelling, all parameters in our bounds can be computed from the unlabelled graph. We provide evidence that ground-truth communities in real-world graphs are often convex and empirically compare our proposed approach with other active learning algorithms.

We provide the first mathematically complete derivation of the Nystr{ö}m method for low-rank approximation of indefinite kernels and propose an efficient method for finding an approximate eigendecomposition of such kernel matrices. Building on this result, we devise highly scalable methods for learning in reproducing kernel Krein spaces. The devised approaches provide a principled and theoretically well-founded means to tackle large scale learning problems with indefinite kernels. The main motivation for our work comes from problems with structured representations (e.g., graphs, strings, time-series), where it is relatively easy to devise a pairwise (dis)similarity function based on intuition and/or knowledge of domain experts. Such functions are typically not positive definite and it is often well beyond the expertise of practitioners to verify this condition. The effectiveness of the devised approaches is evaluated empirically using indefinite kernels defined on structured and vectorial data representations.

We consider an active search problem in intensionally specified structured spaces. The ultimate goal in this setting is to discover structures from structurally different partitions of a fixed but unknown target class. An example of such a process is that of computer-aided de novo drug design. In the past 20 years several Monte Carlo search heuristics have been developed for this process. Motivated by these hand-crafted search heuristics, we devise a Metropolis--Hastings sampling scheme where the acceptance probability is given by a probabilistic surrogate of the target property, modeled with a max entropy conditional model. The surrogate model is updated in each iteration upon the evaluation of a selected structure. The proposed approach is consistent and the empirical evidence indicates that it achieves a large structural variety of discovered targets.

We investigate, theoretically and empirically, the effectiveness of kernel K-means++ samples as landmarks in the Nyström method for low-rank approximation of kernel matrices. Previous empirical studies (Zhang et al., 2008; Kumar et al.,2012) observe that the landmarks obtained using (kernel) K-means clustering define a good low-rank approximation of kernel matrices. However, the existing work does not provide a theoretical guarantee on the approximation error for this approach to landmark selection. We close this gap and provide the first bound on the approximation error of the Nyström method with kernel K-means++ samples as landmarks. Moreover, for the frequently used Gaussian kernel we provide a theoretically sound motivation for performing Lloyd refinements of kernel K-means++ landmarks in the instance space. We substantiate our theoretical results empirically by comparing the approach to several state-of-the-art algorithms.

We present a novel parallelisation scheme that simplifies the adaptation of learning algorithms to growing amounts of data as well as growing needs for accurate and confident predictions in critical applications. In contrast to other parallelisation techniques, it can be applied to a broad class of learning algorithms without further mathematical derivations and without writing dedicated code, while at the same time maintaining theoretical performance guarantees. Moreover, our parallelisation scheme is able to reduce the runtime of many learning algorithms to polylogarithmic time on quasi-polynomially many processing units. This is a significant step towards a general answer to an open question on efficient parallelisation of machine learning algorithms in the sense of Nick's Class (NC). The cost of this parallelisation is in the form of a larger sample complexity. Our empirical study confirms the potential of our parallelisation scheme with fixed numbers of processors and instances in realistic application scenarios.

We present an effective method for supervised feature construction. The main goal of the approach is to construct a feature representation for which a set of linear hypotheses is of sufficient capacity -- large enough to contain a satisfactory solution to the considered problem and small enough to allow good generalization from a small number of training examples. We achieve this goal with a greedy procedure that constructs features by empirically fitting squared error residuals. The proposed constructive procedure is consistent and can output a rich set of features. The effectiveness of the approach is evaluated empirically by fitting a linear ridge regression model in the constructed feature space and our empirical results indicate a superior performance of our approach over competing methods.

Corporate earnings are a crucial indicator for investment and business valuation. Despite their importance and the fact that classic econometric approaches fail to match analyst forecasts by orders of magnitude, the automatic prediction of corporate earnings from public data is not in the focus of current machine learning research. In this paper, we present for the first time a fully automatized machine learning method for earnings prediction that at the same time a) only relies on publicly available data and b) can outperform human analysts. The latter is shown empirically in an experiment involving all S&P 100 companies in a test period from 2008 to 2012. The approach employs a simple linear regression model based on a novel feature space of stock market prices and their pairwise correlations. With this work we follow the recent trend of nowcasting, i.e., of creating accurate contemporary forecasts of undisclosed target values based on publicly observable proxy variables.1

This paper shows how coupling from the past (CFTP) can be used to avoid time and memory bottlenecks in direct local pattern sampling procedures. Such procedures draw controlled amounts of suitably biased samples directly from the pattern space of a given dataset in polynomial time. Previous direct pattern sampling methods can produce patterns in rapid succession after some initial preprocessing phase. This preprocessing phase, however, turns out to be prohibitive in terms of time and memory for many datasets. We show how CFTP can be used to avoid any super-linear preprocessing and memory requirements. This allows to simulate more complex distributions, which previously were intractable. We show for a large number of public real-world datasets that these new algorithms are fast to execute and their pattern collections outperform previous approaches both in unsupervised as well as supervised contexts.

Order-preserving sub matrices are an important tool for the analysis of gene expression data. As finding large order-preserving sub matrices is a computationally hard problem, previous work has investigated both exact but exponential-time as well as polynomial-time but inexact algorithms for finding large order-preserving sub matrices. In this paper, we propose a novel exact algorithm to find maximum order preserving sub matrices which is fixed parameter tractable with respect to the number of columns of the provided gene expression data. In particular, our algorithm is based on solving a sequence of mixed integer linear programs and it exhibits better guarantees as well as better runtime performance as compared to the state-of-the-art exact algorithms. Our empirical study in benchmark datasets shows large improvement in terms of computational speed.

We present several exact and highly scalable local pattern sampling algorithms. They can be used as an alternative to exhaustive local pattern discovery methods (e.g, frequent set mining or optimistic-estimator-based subgroup discovery) and can substantially improve efficiency as well as controllability of pattern discovery processes. While previous sampling approaches mainly rely on the Markov chain Monte Carlo method, our procedures are direct, i.e., non process-simulating, sampling algorithms. The advantages of these direct methods are an almost optimal time complexity per pattern as well as an exactly controlled distribution of the produced patterns. Namely, the proposed algorithms can sample (item-)sets according to frequency, area, squared frequency, and a class discriminativity measure. Experiments demonstrate that these procedures can improve the accuracy of pattern-based models similar to frequent sets and often also lead to substantial gains in terms of scalability.

Motivated by applications in electronic games as well as teaching systems, we investigate the problem of dynamic difficulty adjustment. The task here is to repeatedly find a game difficulty setting that is neither `too easy' and bores the player, nor `too difficult' and overburdens the player. The contributions of this paper are ($i$) formulation of difficulty adjustment as an online learning problem on partially ordered sets, ($ii$) an exponential update algorithm for dynamic difficulty adjustment, ($iii$) a bound on the number of wrong difficulty settings relative to the best static setting chosen in hindsight, and ($iv$) an empirical investigation of the algorithm when playing against adversaries.

We describe a Metropolis-Hastings algorithm for sampling formal concepts, i.e., closed (item-) sets, according to any desired strictly positive distribution. Important applications are (a) estimating the number of all formal concepts as well as (b) discovering any number of interesting, non-redundant, and representative local patterns. Setting (a) can be used for estimating the runtime of algorithms examining all formal concepts. An application of setting (b) is the construction of data mining systems that do not require any user-specified threshold like minimum frequency or confidence.

In many applications, unlabelled examples are inexpensive and easy to obtain. Semi-supervised approaches try to utilise such examples to reduce the predictive error. In this paper, we investigate a semi-supervised least squares regression algorithm based on the co-learning approach. Similar to other semi-supervised algorithms, our base algorithm has cubic runtime complexity in the number of unlabelled examples. To be able to handle larger sets of unlabelled examples, we devise a semi-parametric variant that scales linearly in the number of unlabelled examples. Experiments show a significant error reduction by co-regularisation and a large runtime improvement for the semi-parametric approximation. Last but not least, we propose a distributed procedure that can be applied without collecting all data at a single site.

If appropriately used, prior knowledge can significantly improve the predictive accuracy of learning algorithms or reduce the amount of training data needed. In this paper we introduce a simple method to incorporate prior knowledge in support vector machines by modifying the hypothesis space rather than the optimization problem. The optimization problem is amenable to solution by the constrained concave convex procedure, which finds a local optimum. The paper discusses different kinds of prior knowledge and demonstrates the applicability of the approach in some characteristic experiments.

We present a method for performing transductive inference on very large datasets. Our algorithm is based on multiclass Gaussian processes and is effective whenever the multiplication of the kernel matrix or its inverse with a vector can be computed sufficiently fast. This holds, for instance, for certain graph and string kernels. Transduction is achieved by varia- tional inference over the unlabeled data subject to a balancing constraint.

S.158-167