Traditional classification tasks learn to assign samples to given classes based solely on sample features. This paradigm is evolving to include other sources of information, such as known relations between samples. Here, we show that, even if additional relational information is not available in the dataset, one can improve classification by constructing geometric graphs from the features themselves, and using them within a Graph Convolutional Network. The improvement in classification accuracy is maximized by graphs that capture sample similarity with relatively low edge density. We show that such feature-derived graphs increase the alignment of the data to the ground truth while improving class separation. We also demonstrate that the graphs can be made more efficient using spectral sparsification, which reduces the number of edges while still improving classification performance. We illustrate our findings using synthetic and real-world datasets from various scientific domains.
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http://dx.doi.org/10.1016/j.patter.2021.100237 | DOI Listing |
J Chem Phys
January 2025
Department of Chemistry and James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA.
Identifying informative low-dimensional features that characterize dynamics in molecular simulations remains a challenge, often requiring extensive manual tuning and system-specific knowledge. Here, we introduce geom2vec, in which pretrained graph neural networks (GNNs) are used as universal geometric featurizers. By pretraining equivariant GNNs on a large dataset of molecular conformations with a self-supervised denoising objective, we obtain transferable structural representations that are useful for learning conformational dynamics without further fine-tuning.
View Article and Find Full Text PDFNucleic Acids Res
January 2025
School of Biological Sciences, University of Edinburgh, Edinburgh, EH9 3JH, United Kingdom.
The growing demand for biological products drives many efforts to maximize expression of heterologous proteins. Advances in high-throughput sequencing can produce data suitable for building sequence-to-expression models with machine learning. The most accurate models have been trained on one-hot encodings, a mechanism-agnostic representation of nucleotide sequences.
View Article and Find Full Text PDFSci Rep
January 2025
Advanced Manufacturing Lab, ETH Zürich, Leonhardstrasse 21, 8092, Zurich, Switzerland.
The rapid advancements in additive manufacturing (AM) across different scales and material classes have enabled the creation of architected materials with highly tailored properties. Beyond geometric flexibility, multi-material AM further expands design possibilities by combining materials with distinct characteristics. While machine learning has recently shown great potential for the fast inverse design of lattice structures, its application has largely been limited to single-material systems.
View Article and Find Full Text PDFMed Image Anal
January 2025
Department of Applied Mathematics, Technical Medical Centre, University of Twente, Drienerlolaan 5, 7522 NB Enschede, The Netherlands.
The orientation of a blood vessel as visualized in 3D medical images is an important descriptor of its geometry that can be used for centerline extraction and subsequent segmentation, labeling, and visualization. Blood vessels appear at multiple scales and levels of tortuosity, and determining the exact orientation of a vessel is a challenging problem. Recent works have used 3D convolutional neural networks (CNNs) for this purpose, but CNNs are sensitive to variations in vessel size and orientation.
View Article and Find Full Text PDFCommun Math Phys
January 2025
Centro de Modelamiento Matemático (AFB170001), UMI-CNRS 2807, Universidad de Chile, Beauchef 851, Santiago, Chile.
Our motivation in this paper is twofold. First, we study the geometry of a class of exploration sets, called , which are naturally associated with a 2D vector-valued Gaussian Free Field : . We prove that, somewhat surprisingly, these sets are a.
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