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.@en

Motivation: Anti-cancer drugs may elicit resistance or sensitivity through mechanisms which involve several genomic layers. Nevertheless, we have demonstrated that gene expression contains most of the predictive capacity compared to the remaining omic data types. Unfortunately, this comes at a price: gene expression biomarkers are often hard to interpret and show poor robustness. Results: To capture the best of both worlds, i.e. the accuracy of gene expression and the robustness of other genomic levels, such as mutations, copy-number or methylation, we developed Percolate, a computational approach which extracts the joint signal between gene expression and the other omic data types. We developed an out-of-sample extension of Percolate which allows predictions on unseen samples without the necessity to recompute the joint signal on all data. We employed Percolate to extract the joint signal between gene expression and either mutations, copy-number or methylation, and used the out-of sample extension to perform response prediction on unseen samples. We showed that the joint signal recapitulates, and sometimes exceeds, the predictive performance achieved with each data type individually. Importantly, molecular signatures created by Percolate do not require gene expression to be evaluated, rendering them suitable to clinical applications where only one data type is available. Availability: Percolate is available as a Python 3.7 package and the scripts to reproduce the results are available here.

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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.

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The use of learning curves for decision making in supervised machine learning is standard practice, yet understanding of their behavior is rather limited. To facilitate a deepening of our knowledge, we introduce the Learning Curve Database (LCDB), which contains empirical learning curves of 20 classification algorithms on 246 datasets. One of the LCDB’s unique strength is that it contains all (probabilistic) predictions, which allows for building learning curves of arbitrary metrics. Moreover, it unifies the properties of similar high quality databases in that it (i) defines clean splits between training, validation, and test data, (ii) provides training times, and (iii) provides an API for convenient access (pip install lcdb). We demonstrate the utility of LCDB by analyzing some learning curve phenomena, such as convexity, monotonicity, peaking, and curve shapes. Improving our understanding of these matters is essential for efficient use of learning curves for model selection, speeding up model training, and to determine the value of more training data.

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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.

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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.

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Arguably, a desirable feature of a learner is that its performance gets better with an increasing amount of training data, at least in expectation. This issue has received renewed attention in recent years and some curious and surprising findings have been reported on. In essence, these results show that more data does actually not necessarily lead to improved performance—worse even, performance can deteriorate. Clustering, however, has not been subjected to such kind of study up to now. This paper shows that k-means clustering, a ubiquitous technique in machine learning and data mining, suffers from the same lack of so-called monotonicity and can display deterioration in expected performance with increasing training set sizes. Our main, theoretical contributions prove that 1-means clustering is monotonic, while 2-means is not even weakly monotonic, i.e., the occurrence of nonmonotonic behavior persists indefinitely, beyond any training sample size. For larger k, the question remains open.

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Though much effort has been spent on designing new active learning algorithms, little attention has been paid to the initialization problem of active learning, i.e., how to find a set of labeled samples which contains at least one instance per category. This work identifies the initialization of active learning as a separate and novel research problem, reviews existing methods that can be adapted to be used for this task and, in addition, proposes a new active initialization criterion: the Nearest Neighbor Criterion. Experiments on 16 benchmark datasets verify that the novel method often finds an initialization set with fewer queried samples than other methods do.

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Semi-supervised learning is the learning setting in which we have both labeled and unlabeled data at our disposal. This survey covers theoretical results for this setting and maps out the benefits of 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, including unlabeled data may actually decrease performance. For all practical purposes, it is therefore instructive to have an understanding of the underlying theory and the possible learning behavior that comes with it. This survey gathers results about the possible gains one can achieve when using semi-supervised learning as well as results about the limits of such methods. Specifically, it aims to answer 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? As, indeed, the precise assumptions made are of the essence, this is where the survey's particular attention goes out to.

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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.

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Model-based reinforcement learning methods are promising since they can increase sample efficiency while simultaneously improving generalizability. Learning can also be made more efficient through state abstraction, which delivers more compact models. Model-based reinforcement learning methods have been combined with learning abstract models to profit from both effects. We consider a wide range of state abstractions that have been covered in the literature, from straightforward state aggregation to deep learned representations, and sketch challenges that arise when combining model-based reinforcement learning with abstraction. We further show how various methods deal with these challenges and point to open questions and opportunities for further research.@en

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.

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This article investigates bypassing the inversion steps involved in a standard litho-type classification pipeline and performing the litho-type classification directly from imaged seismic data. We consider a set of deep learning methods that map the seismic data directly into litho-type classes, trained on two variants of synthetic seismic data: (i) one in which we image the seismic data using a local Radon transform to obtain angle gathers, (ii) and another in which we start from the subsurface-offset gathers, based on correlations over the seismic data. Our results indicate that this single-step approach provides a faster alternative to the established pipeline while being convincingly accurate. We observe that adding the background model as input to the deep network optimization is essential in correctly categorizing litho-types. Also, starting from the angle gathers obtained by imaging in the Radon domain is more informative than using the subsurface offset gathers as input.@en

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 σ of the Gaussian basis controls both the amount of detail the filter encodes and the spatial extent of the filter. Since σ 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 σ is especially beneficial when dealing with inputs at multiple sizes.@en

In practice, the data distribution at test time often differs, to a smaller or larger extent, from that of the original training data. Consequentially, the so-called source classifier, trained on the available labelled data, deteriorates on the test, or target, data. Domain adaptive classifiers aim to combat this problem, but typically assume some particular form of domain shift. Most are not robust to violations of domain shift assumptions and may even perform worse than their non-adaptive counterparts. We construct robust parameter estimators for discriminant analysis that guarantee performance improvements of the adaptive classifier over the non-adaptive source classifier.

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We investigate to which extent one can recover class probabilities within the empirical risk minimization (ERM) paradigm. We extend existing results and emphasize the tight relations between empirical risk minimization and class probability estimation. Following previous literature on excess risk bounds and proper scoring rules, we derive a class probability estimator based on empirical risk minimization. We then derive conditions under which this estimator will converge with high probability to the true class probabilities with respect to the L1-norm. One of our core contributions is a novel 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 briefly address the setting of model-misspecification. @en

We present ReproducedPapers.org : an open online repository for teaching and structuring machine learning reproducibility. We evaluate doing a reproduction project among students and the added value of an online reproduction repository among AI researchers. We use anonymous self-assessment surveys and obtained 144 responses. Results suggest that students who do a reproduction project place more value on scientific reproductions and become more critical thinkers. Students and AI researchers agree that our online reproduction repository is valuable.

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Consider a domain-adaptive supervised learning setting, where a classifier learns from labeled data in a source domain and unlabeled data in a target domain to predict the corresponding target labels. If the classifier’s assumption on the relationship between domains (e.g. covariate shift, common subspace, etc.) is valid, then it will usually outperform a non-adaptive source classifier. If its assumption is invalid, it can perform substantially worse. Validating assumptions on domain relationships is not possible without target labels. We argue that, in order to make domain-adaptive classifiers more practical, it is necessary to focus on robustness; robust in the sense that an adaptive classifier will still perform at least as well as a non-adaptive classifier without having to rely on the validity of strong assumptions. With this objective in mind, we derive a conservative parameter estimation technique, which is transductive in the sense of Vapnik and Chervonenkis, and show for discriminant analysis that the new estimator is guaranteed to achieve a lower risk on the given target samples compared to the source classifier. Experiments on problems with geographical sampling bias indicate that our parameter estimator performs well.@en

Preclinical models have been the workhorse of cancer research, producing massive amounts of drug response data. Unfortunately, translating response biomarkers derived from these datasets to human tumors has proven to be particularly challenging. To address this challenge, we developed TRANSACT, a computational framework that builds a consensus space to capture biological processes common to preclinical models and human tumors and exploits this space to construct drug response predictors that robustly transfer from preclinical models to human tumors. TRANSACT performs favorably compared to four competing approaches, including two deep learning approaches, on a set of 23 drug prediction challenges on The Cancer Genome Atlas and 226 metastatic tumors from the Hartwig Medical Foundation. We demonstrate that response predictions deliver a robust performance for a number of therapies of high clinical importance: platinum-based chemotherapies, gemcitabine, and paclitaxel. In contrast to other approaches, we demonstrate the interpretability of the TRANSACT predictors by correctly identifying known biomarkers of targeted therapies, and we propose potential mechanisms that mediate the resistance to two chemotherapeutic agents.

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Large text corpora used for creating word embeddings (vectors which represent word meanings) often contain stereotypical gender biases. As a result, such unwanted biases will typically also be present in word embeddings derived from such corpora and downstream applications in the field of natural language processing (NLP). To minimize the effect of gender bias in these settings, more insight is needed when it comes to where and how biases manifest themselves in the text corpora employed. This paper contributes by showing how gender bias in word embeddings from Wikipedia has developed over time. Quantifying the gender bias over time shows that art related words have become more female biased. Family and science words have stereotypical biases towards respectively female and male words. These biases seem to have decreased since 2006, but these changes are not more extreme than those seen in random sets of words. Career related words are more strongly associated with male than with female, this difference has only become smaller in recently written articles. These developments provide additional understanding of what can be done to make Wikipedia more gender neutral and how important time of writing can be when considering biases in word embeddings trained from Wikipedia or from other text corpora.@en