ArticlePatterns (New York, N.Y.)2025
Benchmarking the robustness of the correct identification of flexible 3D objects using common machine learning models.
Article in Patterns (New York, N.Y.), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
2 citing papers in PubMed.
- Nearl: extracting dynamic features from molecular dynamics trajectories for machine learning tasks.Bioinformatics (Oxford, England) · 2025Article
- The physics-AI dialogue in drug design.RSC medicinal chemistry · 2025Review
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Authors and funding
2 authors.
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No grant is acknowledged in the PubMed record.
Abstract
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.
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