Marie Anastacio

Lennart Purucker, Lennart Schneider, Marie Anastacio et al.

Automated machine learning (AutoML) systems commonly ensemble models post hoc to improve predictive performance, typically via greedy ensemble selection (GES). However, we believe that GES may not always be optimal, as it performs a simple deterministic greedy search. In this work, we introduce two novel population-based ensemble selection methods, QO-ES and QDO-ES, and compare them to GES. While QO-ES optimises solely for predictive performance, QDO-ES also considers the diversity of ensembles within the population, maintaining a diverse set of well-performing ensembles during optimisation based on ideas of quality diversity optimisation. The methods are evaluated using 71 classification datasets from the AutoML benchmark, demonstrating that QO-ES and QDO-ES often outrank GES, albeit only statistically significant on validation data. Our results further suggest that diversity can be beneficial for post hoc ensembling but also increases the risk of overfitting.

Duy Long Tran, Anja Jankovic, Marie Anastacio et al.

Cartesian Genetic Programming has traditionally been using mutation as its main and often sole genetic operator to drive evolutionary search. Despite advancements in recent years, recombinationbased approaches have long been avoided, due to apparent lack of performance gains. This study examines two recently suggested recombination-based operators, subgraph crossover and discrete phenotypic recombination on SRBench, a benchmarking platform for symbolic regression. Using the implementations provided in the TinyverseGP framework, we perform hyperparameter optimisation of the respective representations with these two operators. Our work demonstrates that hyperparameter optimisation can lead to improvements in performance for recombination-based Cartesian Genetic Programming.

Timo Stoll, Chendi Qian, Ben Finkelshtein et al.

Machine learning on graphs has recently achieved impressive progress in various domains, including molecular property prediction and chip design. However, benchmarking practices remain fragmented, often relying on narrow, task-specific datasets and inconsistent evaluation protocols, which hampers reproducibility and broader progress. To address this, we introduce GraphBench, a comprehensive benchmarking suite that spans diverse domains and prediction tasks, including node-level, edge-level, graph-level, and generative settings. GraphBench provides standardized evaluation protocols -- with consistent dataset splits and performance metrics that account for out-of-distribution generalization -- as well as a unified hyperparameter tuning framework. Additionally, we benchmark GraphBench using message-passing neural networks and graph transformer models, providing principled baselines and establishing a reference performance. See www.graphbench.io for further details.

Benedict Gerlach, Marie Anastacio, Holger H. Hoos

As machine learning gets adopted into the industry quickly, trustworthiness is increasingly in focus. Yet, efficiency and sustainability of robust training pipelines still have to be established. In this work, we consider a simple pipeline for training adversarially robust decision trees and investigate the efficiency of each step. Our pipeline consists of three stages. Firstly, we choose the perturbation size automatically for each dataset. For that, we introduce a simple algorithm, instead of relying on intuition or prior work. Moreover, we show that the perturbation size can be estimated from smaller models than the one intended for full training, and thus significant gains in efficiency can be achieved. Secondly, we train state-of-the-art adversarial training methods and evaluate them regarding both their training time and adversarial accuracy. Thirdly, we certify the robustness of each of the models thus obtained and investigate the time required for this. We find that verification time, which is critical to the efficiency of the full pipeline, is not correlated with training time.

Roman Kalkreuth, Fabricio Olivetti de França, Julian Dierkes et al.

Over the years, genetic programming (GP) has evolved, with many proposed variations, especially in how they represent a solution. Being essentially a program synthesis algorithm, it is capable of tackling multiple problem domains. Current benchmarking initiatives are fragmented, as the different representations are not compared with each other and their performance is not measured across the different domains. In this work, we propose a unified framework, dubbed TinyverseGP (inspired by tinyGP), which provides support to multiple representations and problem domains, including symbolic regression, logic synthesis and policy search.