Marco Loog

Yuko Kato, David M. J. Tax, Marco Loog

Estimating uncertainty of machine learning models is essential to assess the quality of the predictions that these models provide. However, there are several factors that influence the quality of uncertainty estimates, one of which is the amount of model misspecification. Model misspecification always exists as models are mere simplifications or approximations to reality. The question arises whether the estimated uncertainty under model misspecification is reliable or not. In this paper, we argue that model misspecification should receive more attention, by providing thought experiments and contextualizing these with relevant literature.

Rolf A. N. Starre, Marco Loog, Elena Congeduti et al.

Many methods for Model-based Reinforcement learning (MBRL) in Markov decision processes (MDPs) provide guarantees for both the accuracy of the model they can deliver and the learning efficiency. At the same time, state abstraction techniques allow for a reduction of the size of an MDP while maintaining a bounded loss with respect to the original problem. Therefore, it may come as a surprise that no such guarantees are available when combining both techniques, i.e., where MBRL merely observes abstract states. Our theoretical analysis shows that abstraction can introduce a dependence between samples collected online (e.g., in the real world). That means that, without taking this dependence into account, results for MBRL do not directly extend to this setting. Our result shows that we can use concentration inequalities for martingales to overcome this problem. This result makes it possible to extend the guarantees of existing MBRL algorithms to the setting with abstraction. We illustrate this by combining R-MAX, a prototypical MBRL algorithm, with abstraction, thus producing the first performance guarantees for model-based 'RL from Abstracted Observations': model-based reinforcement learning with an abstract model.

Chirag Raman, Hayley Hung, Marco Loog

Forecasting tasks surrounding the dynamics of low-level human behavior are of significance to multiple research domains. In such settings, methods for explaining specific forecasts can enable domain experts to gain insights into the predictive relationships between behaviors. In this work, we introduce and address the following question: given a probabilistic forecasting model how can we identify observed windows that the model considers salient when making its forecasts? We build upon a general definition of information-theoretic saliency grounded in human perception and extend it to forecasting settings by leveraging a crucial attribute of the domain: a single observation can result in multiple valid futures. We propose to express the saliency of an observed window in terms of the differential entropy of the resulting predicted future distribution. In contrast to existing methods that either require explicit training of the saliency mechanism or access to the internal states of the forecasting model, we obtain a closed-form solution for the saliency map for commonly used density functions in probabilistic forecasting. We empirically demonstrate how our framework can recover salient observed windows from head pose features for the sample task of speaking-turn forecasting using a synthesized conversation dataset.

Ziqi Wang, Marco Loog

We illustrate the detrimental effect, such as overconfident decisions, that exponential behavior can have in methods like classical LDA and logistic regression. We then show how polynomiality can remedy the situation. This, among others, leads purposefully to random-level performance in the tails, away from the bulk of the training data. A directly related, simple, yet important technical novelty we subsequently present is softRmax: a reasoned alternative to the standard softmax function employed in contemporary (deep) neural networks. It is derived through linking the standard softmax to Gaussian class-conditional models, as employed in LDA, and replacing those by a polynomial alternative. We show that two aspects of softRmax, conservativeness and inherent gradient regularization, lead to robustness against adversarial attacks without gradient obfuscation.

Marco Loog, Tom Viering

Plotting a learner's generalization performance against the training set size results in a so-called learning curve. This tool, providing insight in the behavior of the learner, is also practically valuable for model selection, predicting the effect of more training data, and reducing the computational complexity of training. We set out to make the (ideal) learning curve concept precise and briefly discuss the aforementioned usages of such curves. The larger part of this survey's focus, however, is on learning curves that show that more data does not necessarily leads to better generalization performance. A result that seems surprising to many researchers in the field of artificial intelligence. We point out the significance of these findings and conclude our survey with an overview and discussion of open problems in this area that warrant further theoretical and empirical investigation.

Gijs van Tulder, Marco Loog

An interesting but not extensively studied question in active learning is that of sample reusability: to what extent can samples selected for one learner be reused by another? This paper explains why sample reusability is of practical interest, why reusability can be a problem, how reusability could be improved by importance-weighted active learning, and which obstacles to universal reusability remain. With theoretical arguments and practical demonstrations, this paper argues that universal reusability is impossible. Because every active learning strategy must undersample some areas of the sample space, learners that depend on the samples in those areas will learn more from a random sample selection. This paper describes several experiments with importance-weighted active learning that show the impact of the reusability problem in practice. The experiments confirmed that universal reusability does not exist, although in some cases -- on some datasets and with some pairs of classifiers -- there is sample reusability. Finally, this paper explores the conditions that could guarantee the reusability between two classifiers.

Chirag Raman, Hayley Hung, Marco Loog

Free-standing social conversations constitute a yet underexplored setting for human behavior forecasting. While the task of predicting pedestrian trajectories has received much recent attention, an intrinsic difference between these settings is how groups form and disband. Evidence from social psychology suggests that group members in a conversation explicitly self-organize to sustain the interaction by adapting to one another's behaviors. Crucially, the same individual is unlikely to adapt similarly across different groups; contextual factors such as perceived relationships, attraction, rapport, etc., influence the entire spectrum of participants' behaviors. A question arises: how can we jointly forecast the mutually dependent futures of conversation partners by modeling the dynamics unique to every group? In this paper, we propose the Social Process (SP) models, taking a novel meta-learning and stochastic perspective of group dynamics. Training group-specific forecasting models hinders generalization to unseen groups and is challenging given limited conversation data. In contrast, our SP models treat interaction sequences from a single group as a meta-dataset: we condition forecasts for a sequence from a given group on other observed-future sequence pairs from the same group. In this way, an SP model learns to adapt its forecasts to the unique dynamics of the interacting partners, generalizing to unseen groups in a data-efficient manner. Additionally, we first rethink the task formulation itself, motivating task requirements from social science literature that prior formulations have overlooked. For our formulation of Social Cue Forecasting, we evaluate the empirical performance of our SP models against both non-meta-learning and meta-learning approaches with similar assumptions. The SP models yield improved performance on synthetic and real-world behavior datasets.

Silvia L. Pintea, Nergis Tomen, Stanley F. Goes et al.

Resolution in deep convolutional neural networks (CNNs) is typically bounded by the receptive field size through filter sizes, and subsampling layers or strided convolutions on feature maps. The optimal resolution may vary significantly depending on the dataset. Modern CNNs hard-code their resolution hyper-parameters in the network architecture which makes tuning such hyper-parameters cumbersome. We propose to do away with hard-coded resolution hyper-parameters and aim to learn the appropriate resolution from data. We use scale-space theory to obtain a self-similar parametrization of filters and make use of the N-Jet: a truncated Taylor series to approximate a filter by a learned combination of Gaussian derivative filters. The parameter sigma of the Gaussian basis controls both the amount of detail the filter encodes and the spatial extent of the filter. Since sigma is a continuous parameter, we can optimize it with respect to the loss. The proposed N-Jet layer achieves comparable performance when used in state-of-the art architectures, while learning the correct resolution in each layer automatically. We evaluate our N-Jet layer on both classification and segmentation, and we show that learning sigma is especially beneficial for inputs at multiple sizes.

Tom Viering, Marco Loog

Learning curves provide insight into the dependence of a learner's generalization performance on the training set size. This important tool can be used for model selection, to predict the effect of more training data, and to reduce the computational complexity of model training and hyperparameter tuning. This review recounts the origins of the term, provides a formal definition of the learning curve, and briefly covers basics such as its estimation. Our main contribution is a comprehensive overview of the literature regarding the shape of learning curves. We discuss empirical and theoretical evidence that supports well-behaved curves that often have the shape of a power law or an exponential. We consider the learning curves of Gaussian processes, the complex shapes they can display, and the factors influencing them. We draw specific attention to examples of learning curves that are ill-behaved, showing worse learning performance with more training data. To wrap up, we point out various open problems that warrant deeper empirical and theoretical investigation. All in all, our review underscores that learning curves are surprisingly diverse and no universal model can be identified.

Marco Loog

Importance weighting is widely applicable in machine learning in general and in techniques dealing with data covariate shift problems in particular. A novel, direct approach to determine such importance weighting is presented. It relies on a nearest neighbor classification scheme and is relatively straightforward to implement. Comparative experiments on various classification tasks demonstrate the effectiveness of our so-called nearest neighbor weighting (NNeW) scheme. Considering its performance, our procedure can act as a simple and effective baseline method for importance weighting.

Ziqi Wang, Marco Loog, Jan van Gemert

In domain generalization, multiple labeled non-independent and non-identically distributed source domains are available during training while neither the data nor the labels of target domains are. Currently, learning so-called domain invariant representations (DIRs) is the prevalent approach to domain generalization. In this work, we define DIRs employed by existing works in probabilistic terms and show that by learning DIRs, overly strict requirements are imposed concerning the invariance. Particularly, DIRs aim to perfectly align representations of different domains, i.e. their input distributions. This is, however, not necessary for good generalization to a target domain and may even dispose of valuable classification information. We propose to learn so-called hypothesis invariant representations (HIRs), which relax the invariance assumptions by merely aligning posteriors, instead of aligning representations. We report experimental results on public domain generalization datasets to show that learning HIRs is more effective than learning DIRs. In fact, our approach can even compete with approaches using prior knowledge about domains.

Kanav Anand, Ziqi Wang, Marco Loog et al.

How does a user's prior experience with deep learning impact accuracy? We present an initial study based on 31 participants with different levels of experience. Their task is to perform hyperparameter optimization for a given deep learning architecture. The results show a strong positive correlation between the participant's experience and the final performance. They additionally indicate that an experienced participant finds better solutions using fewer resources on average. The data suggests furthermore that participants with no prior experience follow random strategies in their pursuit of optimal hyperparameters. Our study investigates the subjective human factor in comparisons of state of the art results and scientific reproducibility in deep learning.

Marco Loog, Tom Viering, Alexander Mey et al.

In their thought-provoking paper [1], Belkin et al. illustrate and discuss the shape of risk curves in the context of modern high-complexity learners. Given a fixed training sample size $n$, such curves show the risk of a learner as a function of some (approximate) measure of its complexity $N$. With $N$ the number of features, these curves are also referred to as feature curves. A salient observation in [1] is that these curves can display, what they call, double descent: with increasing $N$, the risk initially decreases, attains a minimum, and then increases until $N$ equals $n$, where the training data is fitted perfectly. Increasing $N$ even further, the risk decreases a second and final time, creating a peak at $N=n$. This twofold descent may come as a surprise, but as opposed to what [1] reports, it has not been overlooked historically. Our letter draws attention to some original, earlier findings, of interest to contemporary machine learning.

Tom J. Viering, Alexander Mey, Marco Loog

Learning performance can show non-monotonic behavior. That is, more data does not necessarily lead to better models, even on average. We propose three algorithms that take a supervised learning model and make it perform more monotone. We prove consistency and monotonicity with high probability, and evaluate the algorithms on scenarios where non-monotone behaviour occurs. Our proposed algorithm $\text{MT}_{\text{HT}}$ makes less than $1\%$ non-monotone decisions on MNIST while staying competitive in terms of error rate compared to several baselines.

Alexander Mey, Marco Loog

In this work we investigate to which extent one can recover class probabilities within the empirical risk minimization (ERM) paradigm. The main aim of our paper is to extend existing results and emphasize the tight relations between empirical risk minimization and class probability estimation. Based on existing literature on excess risk bounds and proper scoring rules, we derive a class probability estimator based on empirical risk minimization. We then derive fairly general conditions under which this estimator will converge, in the L1-norm and in probability, to the true class probabilities. Our main contribution is to present a way to derive finite sample L1-convergence rates of this estimator for different surrogate loss functions. We also study in detail which commonly used loss functions are suitable for this estimation problem and finally discuss the setting of model-misspecification as well as a possible extension to asymmetric loss functions.

Alexander Mey, Marco Loog

Semi-supervised learning is a setting in which one has labeled and unlabeled data available. In this survey we explore different types of theoretical results when one uses unlabeled data in classification and regression tasks. Most methods that use unlabeled data rely on certain assumptions about the data distribution. When those assumptions are not met in reality, including unlabeled data may actually decrease performance. Studying such methods, it therefore is particularly important to have an understanding of the underlying theory. In this review we gather results about the possible gains one can achieve when using semi-supervised learning as well as results about the limits of such methods. More precisely, this review collects the answers to the following questions: What are, in terms of improving supervised methods, the limits of semi-supervised learning? What are the assumptions of different methods? What can we achieve if the assumptions are true? Finally, we also discuss the biggest bottleneck of semi-supervised learning, namely the assumptions they make.

Tom Viering, Ziqi Wang, Marco Loog et al.

Recently many methods have been introduced to explain CNN decisions. However, it has been shown that some methods can be sensitive to manipulation of the input. We continue this line of work and investigate the explanation method GradCAM. Instead of manipulating the input, we consider an adversary that manipulates the model itself to attack the explanation. By changing weights and architecture, we demonstrate that it is possible to generate any desired explanation, while leaving the model's accuracy essentially unchanged. This illustrates that GradCAM cannot explain the decision of every CNN and provides a proof of concept showing that it is possible to obfuscate the inner workings of a CNN. Finally, we combine input and model manipulation. To this end we put a backdoor in the network: the explanation is correct unless there is a specific pattern present in the input, which triggers a malicious explanation. Our work raises new security concerns, especially in settings where explanations of models may be used to make decisions, such as in the medical domain.

Marco Loog, Tom Viering, Alexander Mey

Plotting a learner's average performance against the number of training samples results in a learning curve. Studying such curves on one or more data sets is a way to get to a better understanding of the generalization properties of this learner. The behavior of learning curves is, however, not very well understood and can display (for most researchers) quite unexpected behavior. Our work introduces the formal notion of \emph{risk monotonicity}, which asks the risk to not deteriorate with increasing training set sizes in expectation over the training samples. We then present the surprising result that various standard learners, specifically those that minimize the empirical risk, can act \emph{non}monotonically irrespective of the training sample size. We provide a theoretical underpinning for specific instantiations from classification, regression, and density estimation. Altogether, the proposed monotonicity notion opens up a whole new direction of research.

Alexander Mey, Tom Viering, Marco Loog

Manifold regularization is a commonly used technique in semi-supervised learning. It enforces the classification rule to be smooth with respect to the data-manifold. Here, we derive sample complexity bounds based on pseudo-dimension for models that add a convex data dependent regularization term to a supervised learning process, as is in particular done in Manifold regularization. We then compare the bound for those semi-supervised methods to purely supervised methods, and discuss a setting in which the semi-supervised method can only have a constant improvement, ignoring logarithmic terms. By viewing Manifold regularization as a kernel method we then derive Rademacher bounds which allow for a distribution dependent analysis. Finally we illustrate that these bounds may be useful for choosing an appropriate manifold regularization parameter in situations with very sparsely labeled data.

Julius von Kügelgen, Alexander Mey, Marco Loog et al.

While the success of semi-supervised learning (SSL) is still not fully understood, Schölkopf et al. (2012) have established a link to the principle of independent causal mechanisms. They conclude that SSL should be impossible when predicting a target variable from its causes, but possible when predicting it from its effects. Since both these cases are somewhat restrictive, we extend their work by considering classification using cause and effect features at the same time, such as predicting disease from both risk factors and symptoms. While standard SSL exploits information contained in the marginal distribution of all inputs (to improve the estimate of the conditional distribution of the target given inputs), we argue that in our more general setting we should use information in the conditional distribution of effect features given causal features. We explore how this insight generalises the previous understanding, and how it relates to and can be exploited algorithmically for SSL.

Wouter M. Kouw, Marco Loog

Domain adaptation has become a prominent problem setting in machine learning and related fields. This review asks the question: how can a classifier learn from a source domain and generalize to a target domain? We present a categorization of approaches, divided into, what we refer to as, sample-based, feature-based and inference-based methods. Sample-based methods focus on weighting individual observations during training based on their importance to the target domain. Feature-based methods revolve around on mapping, projecting and representing features such that a source classifier performs well on the target domain and inference-based methods incorporate adaptation into the parameter estimation procedure, for instance through constraints on the optimization procedure. Additionally, we review a number of conditions that allow for formulating bounds on the cross-domain generalization error. Our categorization highlights recurring ideas and raises questions important to further research.

Wouter M. Kouw, Marco Loog, Wilbert Bartels et al.

Generalization of voxelwise classifiers is hampered by differences between MRI-scanners, e.g. different acquisition protocols and field strengths. To address this limitation, we propose a Siamese neural network (MRAI-NET) that extracts acquisition-invariant feature vectors. These can consequently be used by task-specific methods, such as voxelwise classifiers for tissue segmentation. MRAI-NET is tested on both simulated and real patient data. Experiments show that MRAI-NET outperforms voxelwise classifiers trained on the source or target scanner data when a small number of labeled samples is available.

Lex Razoux Schultz, Marco Loog, Peyman Mohajerin Esfahani

Automated sentiment classification (SC) on short text fragments has received increasing attention in recent years. Performing SC on unseen domains with few or no labeled samples can significantly affect the classification performance due to different expression of sentiment in source and target domain. In this study, we aim to mitigate this undesired impact by proposing a methodology based on a predictive measure, which allows us to select an optimal source domain from a set of candidates. The proposed measure is a linear combination of well-known distance functions between probability distributions supported on the source and target domains (e.g. Earth Mover's distance and Kullback-Leibler divergence). The performance of the proposed methodology is validated through an SC case study in which our numerical experiments suggest a significant improvement in the cross domain classification error in comparison with a random selected source domain for both a naive and adaptive learning setting. In the case of more heterogeneous datasets, the predictability feature of the proposed model can be utilized to further select a subset of candidate domains, where the corresponding classifier outperforms the one trained on all available source domains. This observation reinforces a hypothesis that our proposed model may also be deployed as a means to filter out redundant information during a training phase of SC.

Julius von Kügelgen, Alexander Mey, Marco Loog

Current methods for covariate-shift adaptation use unlabelled data to compute importance weights or domain-invariant features, while the final model is trained on labelled data only. Here, we consider a particular case of covariate shift which allows us also to learn from unlabelled data, that is, combining adaptation with semi-supervised learning. Using ideas from causality, we argue that this requires learning with both causes, $X_C$, and effects, $X_E$, of a target variable, $Y$, and show how this setting leads to what we call a semi-generative model, $P(Y,X_E|X_C,θ)$. Our approach is robust to domain shifts in the distribution of causal features and leverages unlabelled data by learning a direct map from causes to effects. Experiments on synthetic data demonstrate significant improvements in classification over purely-supervised and importance-weighting baselines.

Yazhou Yang, Marco Loog

Standard myopic active learning assumes that human annotations are always obtainable whenever new samples are selected. This, however, is unrealistic in many real-world applications where human experts are not readily available at all times. In this paper, we consider the single shot setting: all the required samples should be chosen in a single shot and no human annotation can be exploited during the selection process. We propose a new method, Active Learning through Random Labeling (ALRL), which substitutes single human annotator for multiple, what we will refer to as, pseudo annotators. These pseudo annotators always provide uniform and random labels whenever new unlabeled samples are queried. This random labeling enables standard active learning algorithms to also exhibit the exploratory behavior needed for single shot active learning. The exploratory behavior is further enhanced by selecting the most representative sample via minimizing nearest neighbor distance between unlabeled samples and queried samples. Experiments on real-world datasets demonstrate that the proposed method outperforms several state-of-the-art approaches.

Marco Loog

The original problem of supervised classification considers the task of automatically assigning objects to their respective classes on the basis of numerical measurements derived from these objects. Classifiers are the tools that implement the actual functional mapping from these measurements---also called features or inputs---to the so-called class label---or output. The fields of pattern recognition and machine learning study ways of constructing such classifiers. The main idea behind supervised methods is that of learning from examples: given a number of example input-output relations, to what extent can the general mapping be learned that takes any new and unseen feature vector to its correct class? This chapter provides a basic introduction to the underlying ideas of how to come to a supervised classification problem. In addition, it provides an overview of some specific classification techniques, delves into the issues of object representation and classifier evaluation, and (very) briefly covers some variations on the basic supervised classification task that may also be of interest to the practitioner.

Wouter M. Kouw, Jesse H. Krijthe, Marco Loog

Cross-validation under sample selection bias can, in principle, be done by importance-weighting the empirical risk. However, the importance-weighted risk estimator produces sub-optimal hyperparameter estimates in problem settings where large weights arise with high probability. We study its sampling variance as a function of the training data distribution and introduce a control variate to increase its robustness to problematically large weights.

Wouter M. Kouw, Marco Loog, Lambertus W. Bartels et al.

Voxelwise classification approaches are popular and effective methods for tissue quantification in brain magnetic resonance imaging (MRI) scans. However, generalization of these approaches is hampered by large differences between sets of MRI scans such as differences in field strength, vendor or acquisition protocols. Due to this acquisition related variation, classifiers trained on data from a specific scanner fail or under-perform when applied to data that was acquired differently. In order to address this lack of generalization, we propose a Siamese neural network (MRAI-net) to learn a representation that minimizes the between-scanner variation, while maintaining the contrast between brain tissues necessary for brain tissue quantification. The proposed MRAI-net was evaluated on both simulated and real MRI data. After learning the MR acquisition invariant representation, any supervised classification model that uses feature vectors can be applied. In this paper, we provide a proof of principle, which shows that a linear classifier applied on the MRAI representation is able to outperform supervised convolutional neural network classifiers for tissue classification when little target training data is available.

Amogh Gudi, Nicolai van Rosmalen, Marco Loog et al.

In the face of scarcity in detailed training annotations, the ability to perform object localization tasks in real-time with weak-supervision is very valuable. However, the computational cost of generating and evaluating region proposals is heavy. We adapt the concept of Class Activation Maps (CAM) into the very first weakly-supervised 'single-shot' detector that does not require the use of region proposals. To facilitate this, we propose a novel global pooling technique called Spatial Pyramid Averaged Max (SPAM) pooling for training this CAM-based network for object extent localisation with only weak image-level supervision. We show this global pooling layer possesses a near ideal flow of gradients for extent localization, that offers a good trade-off between the extremes of max and average pooling. Our approach only requires a single network pass and uses a fast-backprojection technique, completely omitting any region proposal steps. To the best of our knowledge, this is the first approach to do so. Due to this, we are able to perform inference in real-time at 35fps, which is an order of magnitude faster than all previous weakly supervised object localization frameworks.

Marco Loog, Jesse H. Krijthe, Are C. Jensen

In various approaches to learning, notably in domain adaptation, active learning, learning under covariate shift, semi-supervised learning, learning with concept drift, and the like, one often wants to compare a baseline classifier to one or more advanced (or at least different) strategies. In this chapter, we basically argue that if such classifiers, in their respective training phases, optimize a so-called surrogate loss that it may also be valuable to compare the behavior of this loss on the test set, next to the regular classification error rate. It can provide us with an additional view on the classifiers' relative performances that error rates cannot capture. As an example, limited but convincing empirical results demonstrates that we may be able to find semi-supervised learning strategies that can guarantee performance improvements with increasing numbers of unlabeled data in terms of log-likelihood. In contrast, the latter may be impossible to guarantee for the classification error rate.

Marco Loog, François Lauze

We start out by demonstrating that an elementary learning task, corresponding to the training of a single linear neuron in a convolutional neural network, can be solved for feature spaces of very high dimensionality. In a second step, acknowledging that such high-dimensional learning tasks typically benefit from some form of regularization and arguing that the problem of scale has not been taken care of in a very satisfactory manner, we come to a combined resolution of both of these shortcomings by proposing a form of scale regularization. Moreover, using variational method, this regularization problem can also be solved rather efficiently and we demonstrate, on an artificial filter learning problem, the capabilities of our basic linear neuron. From a more general standpoint, we see this work as prime example of how learning and variational methods could, or even should work to their mutual benefit.

Wouter M. Kouw, Marco Loog

In domain adaptation, classifiers with information from a source domain adapt to generalize to a target domain. However, an adaptive classifier can perform worse than a non-adaptive classifier due to invalid assumptions, increased sensitivity to estimation errors or model misspecification. Our goal is to develop a domain-adaptive classifier that is robust in the sense that it does not rely on restrictive assumptions on how the source and target domains relate to each other and that it does not perform worse than the non-adaptive classifier. We formulate a conservative parameter estimator that only deviates from the source classifier when a lower risk is guaranteed for all possible labellings of the given target samples. We derive the classical least-squares and discriminant analysis cases and show that these perform on par with state-of-the-art domain adaptive classifiers in sample selection bias settings, while outperforming them in more general domain adaptation settings.

Yazhou Yang, Marco Loog

Active learning aims to train a classifier as fast as possible with as few labels as possible. The core element in virtually any active learning strategy is the criterion that measures the usefulness of the unlabeled data based on which new points to be labeled are picked. We propose a novel approach which we refer to as maximizing variance for active learning or MVAL for short. MVAL measures the value of unlabeled instances by evaluating the rate of change of output variables caused by changes in the next sample to be queried and its potential labelling. In a sense, this criterion measures how unstable the classifier's output is for the unlabeled data points under perturbations of the training data. MVAL maintains, what we refer to as, retraining information matrices to keep track of these output scores and exploits two kinds of variance to measure the informativeness and representativeness, respectively. By fusing these variances, MVAL is able to select the instances which are both informative and representative. We employ our technique both in combination with logistic regression and support vector machines and demonstrate that MVAL achieves state-of-the-art performance in experiments on a large number of standard benchmark datasets.

Tom J. Viering, Jesse H. Krijthe, Marco Loog

Active learning algorithms propose which unlabeled objects should be queried for their labels to improve a predictive model the most. We study active learners that minimize generalization bounds and uncover relationships between these bounds that lead to an improved approach to active learning. In particular we show the relation between the bound of the state-of-the-art Maximum Mean Discrepancy (MMD) active learner, the bound of the Discrepancy, and a new and looser bound that we refer to as the Nuclear Discrepancy bound. We motivate this bound by a probabilistic argument: we show it considers situations which are more likely to occur. Our experiments indicate that active learning using the tightest Discrepancy bound performs the worst in terms of the squared loss. Overall, our proposed loosest Nuclear Discrepancy generalization bound performs the best. We confirm our probabilistic argument empirically: the other bounds focus on more pessimistic scenarios that are rarer in practice. We conclude that tightness of bounds is not always of main importance and that active learning methods should concentrate on realistic scenarios in order to improve performance.

Veronika Cheplygina, Lauge Sørensen, David M. J. Tax et al.

We address the problem of \emph{instance label stability} in multiple instance learning (MIL) classifiers. These classifiers are trained only on globally annotated images (bags), but often can provide fine-grained annotations for image pixels or patches (instances). This is interesting for computer aided diagnosis (CAD) and other medical image analysis tasks for which only a coarse labeling is provided. Unfortunately, the instance labels may be unstable. This means that a slight change in training data could potentially lead to abnormalities being detected in different parts of the image, which is undesirable from a CAD point of view. Despite MIL gaining popularity in the CAD literature, this issue has not yet been addressed. We investigate the stability of instance labels provided by several MIL classifiers on 5 different datasets, of which 3 are medical image datasets (breast histopathology, diabetic retinopathy and computed tomography lung images). We propose an unsupervised measure to evaluate instance stability, and demonstrate that a performance-stability trade-off can be made when comparing MIL classifiers.

Yazhou Yang, Marco Loog

Many active learning methods belong to the retraining-based approaches, which select one unlabeled instance, add it to the training set with its possible labels, retrain the classification model, and evaluate the criteria that we base our selection on. However, since the true label of the selected instance is unknown, these methods resort to calculating the average-case or worse-case performance with respect to the unknown label. In this paper, we propose a different method to solve this problem. In particular, our method aims to make use of the uncertainty information to enhance the performance of retraining-based models. We apply our method to two state-of-the-art algorithms and carry out extensive experiments on a wide variety of real-world datasets. The results clearly demonstrate the effectiveness of the proposed method and indicate it can reduce human labeling efforts in many real-life applications.

Jesse H. Krijthe, Marco Loog

Consider a classification problem where we have both labeled and unlabeled data available. We show that for linear classifiers defined by convex margin-based surrogate losses that are decreasing, it is impossible to construct any semi-supervised approach that is able to guarantee an improvement over the supervised classifier measured by this surrogate loss on the labeled and unlabeled data. For convex margin-based loss functions that also increase, we demonstrate safe improvements are possible.

Jesse H. Krijthe, Marco Loog

In this paper, we discuss the approaches we took and trade-offs involved in making a paper on a conceptual topic in pattern recognition research fully reproducible. We discuss our definition of reproducibility, the tools used, how the analysis was set up, show some examples of alternative analyses the code enables and discuss our views on reproducibility.

Yazhou Yang, Marco Loog

Logistic regression is by far the most widely used classifier in real-world applications. In this paper, we benchmark the state-of-the-art active learning methods for logistic regression and discuss and illustrate their underlying characteristics. Experiments are carried out on three synthetic datasets and 44 real-world datasets, providing insight into the behaviors of these active learning methods with respect to the area of the learning curve (which plots classification accuracy as a function of the number of queried examples) and their computational costs. Surprisingly, one of the earliest and simplest suggested active learning methods, i.e., uncertainty sampling, performs exceptionally well overall. Another remarkable finding is that random sampling, which is the rudimentary baseline to improve upon, is not overwhelmed by individual active learning techniques in many cases.

Jesse H. Krijthe, Marco Loog

For the supervised least squares classifier, when the number of training objects is smaller than the dimensionality of the data, adding more data to the training set may first increase the error rate before decreasing it. This, possibly counterintuitive, phenomenon is known as peaking. In this work, we observe that a similar but more pronounced version of this phenomenon also occurs in the semi-supervised setting, where instead of labeled objects, unlabeled objects are added to the training set. We explain why the learning curve has a more steep incline and a more gradual decline in this setting through simulation studies and by applying an approximation of the learning curve based on the work by Raudys & Duin.

Jesse H. Krijthe, Marco Loog

The goal of semi-supervised learning is to improve supervised classifiers by using additional unlabeled training examples. In this work we study a simple self-learning approach to semi-supervised learning applied to the least squares classifier. We show that a soft-label and a hard-label variant of self-learning can be derived by applying block coordinate descent to two related but slightly different objective functions. The resulting soft-label approach is related to an idea about dealing with missing data that dates back to the 1930s. We show that the soft-label variant typically outperforms the hard-label variant on benchmark datasets and partially explain this behaviour by studying the relative difficulty of finding good local minima for the corresponding objective functions.

Wouter M. Kouw, Marco Loog

This paper identifies a problem with the usual procedure for L2-regularization parameter estimation in a domain adaptation setting. In such a setting, there are differences between the distributions generating the training data (source domain) and the test data (target domain). The usual cross-validation procedure requires validation data, which can not be obtained from the unlabeled target data. The problem is that if one decides to use source validation data, the regularization parameter is underestimated. One possible solution is to scale the source validation data through importance weighting, but we show that this correction is not sufficient. We conclude the paper with an empirical analysis of the effect of several importance weight estimators on the estimation of the regularization parameter.

Erik J. Bekkers, Marco Loog, Bart M. ter Haar Romeny et al.

We propose a template matching method for the detection of 2D image objects that are characterized by orientation patterns. Our method is based on data representations via orientation scores, which are functions on the space of positions and orientations, and which are obtained via a wavelet-type transform. This new representation allows us to detect orientation patterns in an intuitive and direct way, namely via cross-correlations. Additionally, we propose a generalized linear regression framework for the construction of suitable templates using smoothing splines. Here, it is important to recognize a curved geometry on the position-orientation domain, which we identify with the Lie group SE(2): the roto-translation group. Templates are then optimized in a B-spline basis, and smoothness is defined with respect to the curved geometry. We achieve state-of-the-art results on three different applications: detection of the optic nerve head in the retina (99.83% success rate on 1737 images), of the fovea in the retina (99.32% success rate on 1616 images), and of the pupil in regular camera images (95.86% on 1521 images). The high performance is due to inclusion of both intensity and orientation features with effective geometric priors in the template matching. Moreover, our method is fast due to a cross-correlation based matching approach.

Jesse H. Krijthe, Marco Loog

For semi-supervised techniques to be applied safely in practice we at least want methods to outperform their supervised counterparts. We study this question for classification using the well-known quadratic surrogate loss function. Using a projection of the supervised estimate onto a set of constraints imposed by the unlabeled data, we find we can safely improve over the supervised solution in terms of this quadratic loss. Unlike other approaches to semi-supervised learning, the procedure does not rely on assumptions that are not intrinsic to the classifier at hand. It is theoretically demonstrated that, measured on the labeled and unlabeled training data, this semi-supervised procedure never gives a lower quadratic loss than the supervised alternative. To our knowledge this is the first approach that offers such strong, albeit conservative, guarantees for improvement over the supervised solution. The characteristics of our approach are explicated using benchmark datasets to further understand the similarities and differences between the quadratic loss criterion used in the theoretical results and the classification accuracy often considered in practice.

Jesse H. Krijthe, Marco Loog

We introduce the implicitly constrained least squares (ICLS) classifier, a novel semi-supervised version of the least squares classifier. This classifier minimizes the squared loss on the labeled data among the set of parameters implied by all possible labelings of the unlabeled data. Unlike other discriminative semi-supervised methods, this approach does not introduce explicit additional assumptions into the objective function, but leverages implicit assumptions already present in the choice of the supervised least squares classifier. This method can be formulated as a quadratic programming problem and its solution can be found using a simple gradient descent procedure. We prove that, in a limited 1-dimensional setting, this approach never leads to performance worse than the supervised classifier. Experimental results show that also in the general multidimensional case performance improvements can be expected, both in terms of the squared loss that is intrinsic to the classifier, as well as in terms of the expected classification error.

Wouter M. Kouw, Jesse H. Krijthe, Marco Loog et al.

Domain adaptation is the supervised learning setting in which the training and test data are sampled from different distributions: training data is sampled from a source domain, whilst test data is sampled from a target domain. This paper proposes and studies an approach, called feature-level domain adaptation (FLDA), that models the dependence between the two domains by means of a feature-level transfer model that is trained to describe the transfer from source to target domain. Subsequently, we train a domain-adapted classifier by minimizing the expected loss under the resulting transfer model. For linear classifiers and a large family of loss functions and transfer models, this expected loss can be computed or approximated analytically, and minimized efficiently. Our empirical evaluation of FLDA focuses on problems comprising binary and count data in which the transfer can be naturally modeled via a dropout distribution, which allows the classifier to adapt to differences in the marginal probability of features in the source and the target domain. Our experiments on several real-world problems show that FLDA performs on par with state-of-the-art domain-adaptation techniques.

Jesse H. Krijthe, Marco Loog

We introduce a novel semi-supervised version of the least squares classifier. This implicitly constrained least squares (ICLS) classifier minimizes the squared loss on the labeled data among the set of parameters implied by all possible labelings of the unlabeled data. Unlike other discriminative semi-supervised methods, our approach does not introduce explicit additional assumptions into the objective function, but leverages implicit assumptions already present in the choice of the supervised least squares classifier. We show this approach can be formulated as a quadratic programming problem and its solution can be found using a simple gradient descent procedure. We prove that, in a certain way, our method never leads to performance worse than the supervised classifier. Experimental results corroborate this theoretical result in the multidimensional case on benchmark datasets, also in terms of the error rate.

Marco Loog

Improvement guarantees for semi-supervised classifiers can currently only be given under restrictive conditions on the data. We propose a general way to perform semi-supervised parameter estimation for likelihood-based classifiers for which, on the full training set, the estimates are never worse than the supervised solution in terms of the log-likelihood. We argue, moreover, that we may expect these solutions to really improve upon the supervised classifier in particular cases. In a worked-out example for LDA, we take it one step further and essentially prove that its semi-supervised version is strictly better than its supervised counterpart. The two new concepts that form the core of our estimation principle are contrast and pessimism. The former refers to the fact that our objective function takes the supervised estimates into account, enabling the semi-supervised solution to explicitly control the potential improvements over this estimate. The latter refers to the fact that our estimates are conservative and therefore resilient to whatever form the true labeling of the unlabeled data takes on. Experiments demonstrate the improvements in terms of both the log-likelihood and the classification error rate on independent test sets.

Jesse H. Krijthe, Marco Loog

Semi-supervised learning is an important and active topic of research in pattern recognition. For classification using linear discriminant analysis specifically, several semi-supervised variants have been proposed. Using any one of these methods is not guaranteed to outperform the supervised classifier which does not take the additional unlabeled data into account. In this work we compare traditional Expectation Maximization type approaches for semi-supervised linear discriminant analysis with approaches based on intrinsic constraints and propose a new principled approach for semi-supervised linear discriminant analysis, using so-called implicit constraints. We explore the relationships between these methods and consider the question if and in what sense we can expect improvement in performance over the supervised procedure. The constraint based approaches are more robust to misspecification of the model, and may outperform alternatives that make more assumptions on the data, in terms of the log-likelihood of unseen objects.

Veronika Cheplygina, David M. J. Tax, Marco Loog

Many classification problems can be difficult to formulate directly in terms of the traditional supervised setting, where both training and test samples are individual feature vectors. There are cases in which samples are better described by sets of feature vectors, that labels are only available for sets rather than individual samples, or, if individual labels are available, that these are not independent. To better deal with such problems, several extensions of supervised learning have been proposed, where either training and/or test objects are sets of feature vectors. However, having been proposed rather independently of each other, their mutual similarities and differences have hitherto not been mapped out. In this work, we provide an overview of such learning scenarios, propose a taxonomy to illustrate the relationships between them, and discuss directions for further research in these areas.