True three-dimensional (3D) data are prevalent in domains such as molecular science or computer vision. In these data, machine learning models are often asked to identify objects subject to intrinsic flexibility. Our study introduces two datasets from molecular science to assess the classification robustness of common model/feature combinations. Molecules are flexible, and shapes alone offer intra-class heterogeneities that yield a high risk for confusions. By blocking training and test sets to reduce overlap, we establish a baseline requiring the trained models to abstract from shape. As training data coverage grows, all tested architectures perform better on unseen data with reduced overfitting. Empirically, 2D embeddings of voxelized data produced the best-performing models. Evidently, both featurization and task-appropriate model design are of continued importance, the latter point reinforced by comparisons to recent, more specialized models. Finally, we show that the shape abstraction learned from database samples extends to samples that are evolving explicitly in time.
BT - Patterns C1 - 0307 DA - Jan 10, 2025 DO - https://doi.org/10.1016/j.patter.2024.101147 IS - 1 J2 - Patterns LA - eng M3 - Research Article N2 -True three-dimensional (3D) data are prevalent in domains such as molecular science or computer vision. In these data, machine learning models are often asked to identify objects subject to intrinsic flexibility. Our study introduces two datasets from molecular science to assess the classification robustness of common model/feature combinations. Molecules are flexible, and shapes alone offer intra-class heterogeneities that yield a high risk for confusions. By blocking training and test sets to reduce overlap, we establish a baseline requiring the trained models to abstract from shape. As training data coverage grows, all tested architectures perform better on unseen data with reduced overfitting. Empirically, 2D embeddings of voxelized data produced the best-performing models. Evidently, both featurization and task-appropriate model design are of continued importance, the latter point reinforced by comparisons to recent, more specialized models. Finally, we show that the shape abstraction learned from database samples extends to samples that are evolving explicitly in time.
PY - 2025 SE - 101147 EP - 101147 T2 - Patterns TI - Benchmarking the robustness of the correct identification of flexible 3D objects using common machine learning models UR - https://www.sciencedirect.com/science/article/pii/S2666389924003192 VL - 6 ER -