Jan N. van Rijn

Adrian El Baz, Ihsan Ullah, Edesio Alcobaça et al.

Although deep neural networks are capable of achieving performance superior to humans on various tasks, they are notorious for requiring large amounts of data and computing resources, restricting their success to domains where such resources are available. Metalearning methods can address this problem by transferring knowledge from related tasks, thus reducing the amount of data and computing resources needed to learn new tasks. We organize the MetaDL competition series, which provide opportunities for research groups all over the world to create and experimentally assess new meta-(deep)learning solutions for real problems. In this paper, authored collaboratively between the competition organizers and the top-ranked participants, we describe the design of the competition, the datasets, the best experimental results, as well as the top-ranked methods in the NeurIPS 2021 challenge, which attracted 15 active teams who made it to the final phase (by outperforming the baseline), making over 100 code submissions during the feedback phase. The solutions of the top participants have been open-sourced. The lessons learned include that learning good representations is essential for effective transfer learning.

Charles Moussa, Jan N. van Rijn, Thomas Bäck et al.

As restricted quantum computers are slowly becoming a reality, the search for meaningful first applications intensifies. In this domain, one of the more investigated approaches is the use of a special type of quantum circuit - a so-called quantum neural network -- to serve as a basis for a machine learning model. Roughly speaking, as the name suggests, a quantum neural network can play a similar role to a neural network. However, specifically for applications in machine learning contexts, very little is known about suitable circuit architectures, or model hyperparameters one should use to achieve good learning performance. In this work, we apply the functional ANOVA framework to quantum neural networks to analyze which of the hyperparameters were most influential for their predictive performance. We analyze one of the most typically used quantum neural network architectures. We then apply this to $7$ open-source datasets from the OpenML-CC18 classification benchmark whose number of features is small enough to fit on quantum hardware with less than $20$ qubits. Three main levels of importance were detected from the ranking of hyperparameters obtained with functional ANOVA. Our experiment both confirmed expected patterns and revealed new insights. For instance, setting well the learning rate is deemed the most critical hyperparameter in terms of marginal contribution on all datasets, whereas the particular choice of entangling gates used is considered the least important except on one dataset. This work introduces new methodologies to study quantum machine learning models and provides new insights toward quantum model selection.

Mike Huisman, Thomas M. Moerland, Aske Plaat et al.

Deep learning requires large amounts of data to learn new tasks well, limiting its applicability to domains where such data is available. Meta-learning overcomes this limitation by learning how to learn. In 2001, Hochreiter et al. showed that an LSTM trained with backpropagation across different tasks is capable of meta-learning. Despite promising results of this approach on small problems, and more recently, also on reinforcement learning problems, the approach has received little attention in the supervised few-shot learning setting. We revisit this approach and test it on modern few-shot learning benchmarks. We find that LSTM, surprisingly, outperform the popular meta-learning technique MAML on a simple few-shot sine wave regression benchmark, but that LSTM, expectedly, fall short on more complex few-shot image classification benchmarks. We identify two potential causes and propose a new method called Outer Product LSTM (OP-LSTM) that resolves these issues and displays substantial performance gains over the plain LSTM. Compared to popular meta-learning baselines, OP-LSTM yields competitive performance on within-domain few-shot image classification, and performs better in cross-domain settings by 0.5% to 1.9% in accuracy score. While these results alone do not set a new state-of-the-art, the advances of OP-LSTM are orthogonal to other advances in the field of meta-learning, yield new insights in how LSTM work in image classification, allowing for a whole range of new research directions. For reproducibility purposes, we publish all our research code publicly.

Mike Huisman, Aske Plaat, Jan N. van Rijn

Deep neural networks can yield good performance on various tasks but often require large amounts of data to train them. Meta-learning received considerable attention as one approach to improve the generalization of these networks from a limited amount of data. Whilst meta-learning techniques have been observed to be successful at this in various scenarios, recent results suggest that when evaluated on tasks from a different data distribution than the one used for training, a baseline that simply finetunes a pre-trained network may be more effective than more complicated meta-learning techniques such as MAML, which is one of the most popular meta-learning techniques. This is surprising as the learning behaviour of MAML mimics that of finetuning: both rely on re-using learned features. We investigate the observed performance differences between finetuning, MAML, and another meta-learning technique called Reptile, and show that MAML and Reptile specialize for fast adaptation in low-data regimes of similar data distribution as the one used for training. Our findings show that both the output layer and the noisy training conditions induced by data scarcity play important roles in facilitating this specialization for MAML. Lastly, we show that the pre-trained features as obtained by the finetuning baseline are more diverse and discriminative than those learned by MAML and Reptile. Due to this lack of diversity and distribution specialization, MAML and Reptile may fail to generalize to out-of-distribution tasks whereas finetuning can fall back on the diversity of the learned features.

Mike Huisman, Aske Plaat, Jan N. van Rijn

Gradient-based meta-learning techniques aim to distill useful prior knowledge from a set of training tasks such that new tasks can be learned more efficiently with gradient descent. While these methods have achieved successes in various scenarios, they commonly adapt all parameters of trainable layers when learning new tasks. This neglects potentially more efficient learning strategies for a given task distribution and may be susceptible to overfitting, especially in few-shot learning where tasks must be learned from a limited number of examples. To address these issues, we propose Subspace Adaptation Prior (SAP), a novel gradient-based meta-learning algorithm that jointly learns good initialization parameters (prior knowledge) and layer-wise parameter subspaces in the form of operation subsets that should be adaptable. In this way, SAP can learn which operation subsets to adjust with gradient descent based on the underlying task distribution, simultaneously decreasing the risk of overfitting when learning new tasks. We demonstrate that this ability is helpful as SAP yields superior or competitive performance in few-shot image classification settings (gains between 0.1% and 3.9% in accuracy). Analysis of the learned subspaces demonstrates that low-dimensional operations often yield high activation strengths, indicating that they may be important for achieving good few-shot learning performance. For reproducibility purposes, we publish all our research code publicly.

Inês Gomes, Luís F. Teixeira, Jan N. van Rijn et al.

The increasing use of deep learning across various domains highlights the importance of understanding the decision-making processes of these black-box models. Recent research focusing on the decision boundaries of deep classifiers, relies on generated synthetic instances in areas of low confidence, uncovering samples that challenge both models and humans. We propose a novel approach to enhance the interpretability of deep binary classifiers by selecting representative samples from the decision boundary - prototypes - and applying post-model explanation algorithms. We evaluate the effectiveness of our approach through 2D visualizations and GradientSHAP analysis. Our experiments demonstrate the potential of the proposed method, revealing distinct and compact clusters and diverse prototypes that capture essential features that lead to low-confidence decisions. By offering a more aggregated view of deep classifiers' decision boundaries, our work contributes to the responsible development and deployment of reliable machine learning systems.

Matthias Feurer, Jan N. van Rijn, Arlind Kadra et al.

OpenML is an online platform for open science collaboration in machine learning, used to share datasets and results of machine learning experiments. In this paper we introduce OpenML-Python, a client API for Python, opening up the OpenML platform for a wide range of Python-based tools. It provides easy access to all datasets, tasks and experiments on OpenML from within Python. It also provides functionality to conduct machine learning experiments, upload the results to OpenML, and reproduce results which are stored on OpenML. Furthermore, it comes with a scikit-learn plugin and a plugin mechanism to easily integrate other machine learning libraries written in Python into the OpenML ecosystem. Source code and documentation is available at https://github.com/openml/openml-python/.

Mustafa Cavus, Jan N. van Rijn, Przemysław Biecek

Automated machine learning systems efficiently streamline model selection but often focus on a single best-performing model, overlooking explanation uncertainty, an essential concern in human centered explainable AI. To address this, we propose a novel framework that incorporates model multiplicity into explanation generation by aggregating partial dependence profiles (PDP) from a set of near optimal models, known as the Rashomon set. The resulting Rashomon PDP captures interpretive variability and highlights areas of disagreement, providing users with a richer, uncertainty aware view of feature effects. To evaluate its usefulness, we introduce two quantitative metrics, the coverage rate and the mean width of confidence intervals, to evaluate the consistency between the standard PDP and the proposed Rashomon PDP. Experiments on 35 regression datasets from the OpenML CTR23 benchmark suite show that in most cases, the Rashomon PDP covers less than 70% of the best model's PDP, underscoring the limitations of single model explanations. Our findings suggest that Rashomon PDP improves the reliability and trustworthiness of model interpretations by adding additional information that would otherwise be neglected. This is particularly useful in high stakes domains where transparency and confidence are critical.

Matthias König, Xiyue Zhang, Holger H. Hoos et al.

The ubiquity of deep learning algorithms in various applications has amplified the need for assuring their robustness against small input perturbations such as those occurring in adversarial attacks. Existing complete verification techniques offer provable guarantees for all robustness queries but struggle to scale beyond small neural networks. To overcome this computational intractability, incomplete verification methods often rely on convex relaxation to over-approximate the nonlinearities in neural networks. Progress in tighter approximations has been achieved for piecewise linear functions. However, robustness verification of neural networks for general activation functions (e.g., Sigmoid, Tanh) remains under-explored and poses new challenges. Typically, these networks are verified using convex relaxation techniques, which involve computing linear upper and lower bounds of the nonlinear activation functions. In this work, we propose a novel parameter search method to improve the quality of these linear approximations. Specifically, we show that using a simple search method, carefully adapted to the given verification problem through state-of-the-art algorithm configuration techniques, improves the average global lower bound by 25% on average over the current state of the art on several commonly used local robustness verification benchmarks.

Romain Egele, Julio C. S. Jacques Junior, Jan N. van Rijn et al.

Machine learning is now used in many applications thanks to its ability to predict, generate, or discover patterns from large quantities of data. However, the process of collecting and transforming data for practical use is intricate. Even in today's digital era, where substantial data is generated daily, it is uncommon for it to be readily usable; most often, it necessitates meticulous manual data preparation. The haste in developing new models can frequently result in various shortcomings, potentially posing risks when deployed in real-world scenarios (eg social discrimination, critical failures), leading to the failure or substantial escalation of costs in AI-based projects. This chapter provides a comprehensive overview of established methodological tools, enriched by our practical experience, in the development of datasets for machine learning. Initially, we develop the tasks involved in dataset development and offer insights into their effective management (including requirements, design, implementation, evaluation, distribution, and maintenance). Then, we provide more details about the implementation process which includes data collection, transformation, and quality evaluation. Finally, we address practical considerations regarding dataset distribution and maintenance.

Devis Tuia, Konrad Schindler, Begüm Demir et al.

Earth observation (EO) is a prime instrument for monitoring land and ocean processes, studying the dynamics at work, and taking the pulse of our planet. This article gives a bird's eye view of the essential scientific tools and approaches informing and supporting the transition from raw EO data to usable EO-based information. The promises, as well as the current challenges of these developments, are highlighted under dedicated sections. Specifically, we cover the impact of (i) Computer vision; (ii) Machine learning; (iii) Advanced processing and computing; (iv) Knowledge-based AI; (v) Explainable AI and causal inference; (vi) Physics-aware models; (vii) User-centric approaches; and (viii) the much-needed discussion of ethical and societal issues related to the massive use of ML technologies in EO.

Felix Mohr, Jan N. van Rijn

Learning curves are a concept from social sciences that has been adopted in the context of machine learning to assess the performance of a learning algorithm with respect to a certain resource, e.g., the number of training examples or the number of training iterations. Learning curves have important applications in several machine learning contexts, most notably in data acquisition, early stopping of model training, and model selection. For instance, learning curves can be used to model the performance of the combination of an algorithm and its hyperparameter configuration, providing insights into their potential suitability at an early stage and often expediting the algorithm selection process. Various learning curve models have been proposed to use learning curves for decision making. Some of these models answer the binary decision question of whether a given algorithm at a certain budget will outperform a certain reference performance, whereas more complex models predict the entire learning curve of an algorithm. We contribute a framework that categorises learning curve approaches using three criteria: the decision-making situation they address, the intrinsic learning curve question they answer and the type of resources they use. We survey papers from the literature and classify them into this framework.

Felix Mohr, Jan N. van Rijn

Common cross-validation (CV) methods like k-fold cross-validation or Monte-Carlo cross-validation estimate the predictive performance of a learner by repeatedly training it on a large portion of the given data and testing on the remaining data. These techniques have two major drawbacks. First, they can be unnecessarily slow on large datasets. Second, beyond an estimation of the final performance, they give almost no insights into the learning process of the validated algorithm. In this paper, we present a new approach for validation based on learning curves (LCCV). Instead of creating train-test splits with a large portion of training data, LCCV iteratively increases the number of instances used for training. In the context of model selection, it discards models that are very unlikely to become competitive. We run a large scale experiment on the 67 datasets from the AutoML benchmark and empirically show that in over 90% of the cases using LCCV leads to similar performance (at most 1.5% difference) as using 5/10-fold CV. However, it yields substantial runtime reductions of over 20% on average. Additionally, it provides important insights, which for example allow assessing the benefits of acquiring more data. These results are orthogonal to other advances in the field of AutoML.

Pieter Gijsbers, Florian Pfisterer, Jan N. van Rijn et al.

Hyperparameter optimization in machine learning (ML) deals with the problem of empirically learning an optimal algorithm configuration from data, usually formulated as a black-box optimization problem. In this work, we propose a zero-shot method to meta-learn symbolic default hyperparameter configurations that are expressed in terms of the properties of the dataset. This enables a much faster, but still data-dependent, configuration of the ML algorithm, compared to standard hyperparameter optimization approaches. In the past, symbolic and static default values have usually been obtained as hand-crafted heuristics. We propose an approach of learning such symbolic configurations as formulas of dataset properties from a large set of prior evaluations on multiple datasets by optimizing over a grammar of expressions using an evolutionary algorithm. We evaluate our method on surrogate empirical performance models as well as on real data across 6 ML algorithms on more than 100 datasets and demonstrate that our method indeed finds viable symbolic defaults.

Mike Huisman, Aske Plaat, Jan N. van Rijn

Deep learning typically requires large data sets and much compute power for each new problem that is learned. Meta-learning can be used to learn a good prior that facilitates quick learning, thereby relaxing these requirements so that new tasks can be learned quicker; two popular approaches are MAML and the meta-learner LSTM. In this work, we compare the two and formally show that the meta-learner LSTM subsumes MAML. Combining this insight with recent empirical findings, we construct a new algorithm (dubbed TURTLE) which is simpler than the meta-learner LSTM yet more expressive than MAML. TURTLE outperforms both techniques at few-shot sine wave regression and image classification on miniImageNet and CUB without any additional hyperparameter tuning, at a computational cost that is comparable with second-order MAML. The key to TURTLE's success lies in the use of second-order gradients, which also significantly increases the performance of the meta-learner LSTM by 1-6% accuracy.

Mike Huisman, Jan N. van Rijn, Aske Plaat

Deep neural networks can achieve great successes when presented with large data sets and sufficient computational resources. However, their ability to learn new concepts quickly is limited. Meta-learning is one approach to address this issue, by enabling the network to learn how to learn. The field of Deep Meta-Learning advances at great speed, but lacks a unified, in-depth overview of current techniques. With this work, we aim to bridge this gap. After providing the reader with a theoretical foundation, we investigate and summarize key methods, which are categorized into i)~metric-, ii)~model-, and iii)~optimization-based techniques. In addition, we identify the main open challenges, such as performance evaluations on heterogeneous benchmarks, and reduction of the computational costs of meta-learning.

Florian Pfisterer, Jan N. van Rijn, Philipp Probst et al.

The performance of modern machine learning methods highly depends on their hyperparameter configurations. One simple way of selecting a configuration is to use default settings, often proposed along with the publication and implementation of a new algorithm. Those default values are usually chosen in an ad-hoc manner to work good enough on a wide variety of datasets. To address this problem, different automatic hyperparameter configuration algorithms have been proposed, which select an optimal configuration per dataset. This principled approach usually improves performance but adds additional algorithmic complexity and computational costs to the training procedure. As an alternative to this, we propose learning a set of complementary default values from a large database of prior empirical results. Selecting an appropriate configuration on a new dataset then requires only a simple, efficient and embarrassingly parallel search over this set. We demonstrate the effectiveness and efficiency of the approach we propose in comparison to random search and Bayesian Optimization.

Marius Lindauer, Jan N. van Rijn, Lars Kotthoff

The algorithm selection problem is to choose the most suitable algorithm for solving a given problem instance. It leverages the complementarity between different approaches that is present in many areas of AI. We report on the state of the art in algorithm selection, as defined by the Algorithm Selection competitions in 2015 and 2017. The results of these competitions show how the state of the art improved over the years. We show that although performance in some cases is very good, there is still room for improvement in other cases. Finally, we provide insights into why some scenarios are hard, and pose challenges to the community on how to advance the current state of the art.

Bernd Bischl, Giuseppe Casalicchio, Matthias Feurer et al.

Machine learning research depends on objectively interpretable, comparable, and reproducible algorithm benchmarks. We advocate the use of curated, comprehensive suites of machine learning tasks to standardize the setup, execution, and reporting of benchmarks. We enable this through software tools that help to create and leverage these benchmarking suites. These are seamlessly integrated into the OpenML platform, and accessible through interfaces in Python, Java, and R. OpenML benchmarking suites (a) are easy to use through standardized data formats, APIs, and client libraries; (b) come with extensive meta-information on the included datasets; and (c) allow benchmarks to be shared and reused in future studies. We then present a first, carefully curated and practical benchmarking suite for classification: the OpenML Curated Classification benchmarking suite 2018 (OpenML-CC18). Finally, we discuss use cases and applications which demonstrate the usefulness of OpenML benchmarking suites and the OpenML-CC18 in particular.

Jan N. van Rijn, Jonathan K. Vis

Dou Shou Qi is a game in which two players control a number of pieces, each of them aiming to move one of their pieces onto a given square. We implemented an engine for analyzing the game. Moreover, we created a series of endgame tablebases containing all configurations with up to four pieces. These tablebases are the first steps towards theoretically solving the game. Finally, we constructed decision trees based on the endgame tablebases. In this note we report on some interesting patterns.

Joaquin Vanschoren, Jan N. van Rijn, Bernd Bischl et al.

Many sciences have made significant breakthroughs by adopting online tools that help organize, structure and mine information that is too detailed to be printed in journals. In this paper, we introduce OpenML, a place for machine learning researchers to share and organize data in fine detail, so that they can work more effectively, be more visible, and collaborate with others to tackle harder problems. We discuss how OpenML relates to other examples of networked science and what benefits it brings for machine learning research, individual scientists, as well as students and practitioners.