Beyond Numerical Features: CNN-Driven Algorithm Selection via Contour Plots for Continuous Black-Box Optimization

The present paper introduces a new representation-driven approach to per-instance algorithm selection, applied to black-box optimization, for automatically choosing the most promising solver from a fixed portfolio. Prior work in continuous optimization largely relies on numerical descriptors, including Exploratory Landscape Analysis features and learned embeddings such as Deep-ELA. This work studies a complementary representation: contour-map visualizations of probed landscapes. A CNN regressor takes multiple instance-specific contour views (stacked or encoded per view and aggregated) and predicts per-solver performance, enabling selection by the predicted best value. On the standard BBOB 2009 single-objective protocol, the resulting selectors significantly outperform the single best solver (SBS) and are competitive with feature-based baselines. A subsequent bi-objective evaluation under the DeepELA setting further indicates that the same image-based principle can be competitive when using windowed contour views. Overall, the results suggest that simple vision models can exploit spatial structure in probed landscapes for algorithm selection without handcrafted ELA features.

GeoPAS: Geometric Probing for Algorithm Selection in Continuous Black-Box Optimisation

Automated algorithm selection in continuous black-box optimisation typically relies on fixed landscape descriptors computed under a limited probing budget, yet such descriptors can degrade under problem-split or cross-benchmark evaluation. We propose GeoPAS, a geometric probing approach that represents a problem instance by multiple coarse two-dimensional slices sampled across locations, orientations, and logarithmic scales. A shared validity-aware convolutional encoder maps each slice to an embedding, conditions it on slice-scale and amplitude statistics, and aggregates the resulting features permutation-invariantly for risk-aware solver selection via log-scale performance prediction with an explicit penalty on tail failures. On COCO/BBOB with a 12-solver portfolio in dimensions 2--10, GeoPAS improves over the single best solver under leave-instance-out, grouped random, and leave-problem-out evaluation. These results suggest that multi-scale geometric slices provide a useful transferable static signal for algorithm selection, although a small number of heavy-tail regimes remain and continue to dominate the mean. Our code is available at https://github.com/BradWangW/GeoPAS.

GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking

Molecular docking is a major element in drug discovery and design. It enables the prediction of ligand-protein interactions by simulating the binding of small molecules to proteins. Despite the availability of numerous docking algorithms, there is no single algorithm consistently outperforms the others across a diverse set of docking scenarios. This paper introduces GNNAS-Dock, a novel Graph Neural Network (GNN)-based automated algorithm selection system for molecular docking in blind docking situations. GNNs are accommodated to process the complex structural data of both ligands and proteins. They benefit from the inherent graph-like properties to predict the performance of various docking algorithms under different conditions. The present study pursues two main objectives: 1) predict the performance of each candidate docking algorithm, in terms of Root Mean Square Deviation (RMSD), thereby identifying the most accurate method for specific scenarios; and 2) choose the best computationally efficient docking algorithm for each docking case, aiming to reduce the time required for docking while maintaining high accuracy. We validate our approach on PDBBind 2020 refined set, which contains about 5,300 pairs of protein-ligand complexes.