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With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…

Development and homeostasis in multicellular systems both require exquisite control over spatial molecular pattern formation and maintenance. Advances in spatially-resolved and high-throughput molecular imaging methods such as multiplexed…

Small object detection presents a significant challenge in computer vision and object detection. The performance of small object detectors is often compromised by a lack of pixels and less significant features. This issue stems from…

We propose a novel discriminative model that learns embeddings from multilingual and multi-modal data, meaning that our model can take advantage of images and descriptions in multiple languages to improve embedding quality. To that end, we…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

Nuclear Magnetic Resonance (NMR) is used in structural biology to experimentally determine the structure of proteins, which is used in many areas of biology and is an important part of drug development. Unfortunately, NMR data can cost…

Multidimensional scaling is a statistical process that aims to embed high dimensional data into a lower-dimensional space; this process is often used for the purpose of data visualisation. Common multidimensional scaling algorithms tend to…

Spectral Embedding (SE) has often been used to map data points from non-linear manifolds to linear subspaces for the purpose of classification and clustering. Despite significant advantages, the subspace structure of data in the original…

Embeddings serve as condensed vector representations for real-world entities, finding applications in Natural Language Processing (NLP), Computer Vision, and Data Management across diverse downstream tasks. Here, we introduce novel…

Low-dimensional embeddings are widely used as visual summaries of high-dimensional data and to enable downstream scientific discoveries. Yet, popular nonlinear dimension reduction methods, such as t-SNE and UMAP, are often selected based on…

Mass spectrometry, especially so-called tandem mass spectrometry, is commonly used to assess the chemical diversity of samples. The resulting mass fragmentation spectra are representations of molecules of which the structure may have not…

While electron microscopy offers crucial atomic-resolution insights into structure-property relationships, radiation damage severely limits its use on beam-sensitive materials like proteins and 2D materials. To overcome this challenge, we…

Spectral embedding finds vector representations of the nodes of a network, based on the eigenvectors of a properly constructed matrix, and has found applications throughout science and technology. Many networks are multipartite, meaning…

With the development of medical imaging technology and machine learning, computer-assisted diagnosis which can provide impressive reference to pathologists, attracts extensive research interests. The exponential growth of medical images and…

Microplastics (MPs) are ubiquitous pollutants with demonstrated potential to impact ecosystems and human health. Their microscopic size complicates detection, classification, and removal, especially in biological and environmental samples.…

Endoscopic ultrasound (EUS) imaging has a trade-off between resolution and penetration depth. By considering the in-vivo characteristics of human organs, it is necessary to provide clinicians with appropriate hardware specifications for…

Manifold learning is a fundamental task at the core of data analysis and visualisation. It aims to capture the simple underlying structure of complex high-dimensional data by preserving pairwise dissimilarities in low-dimensional…

Proteins are the major building blocks of life, and actuators of almost all chemical and biophysical events in living organisms. Their native structures in turn enable their biological functions which have a fundamental role in drug design.…

This paper addresses the problem of mapping high-dimensional data to a low-dimensional space, in the presence of other known features. This problem is ubiquitous in science and engineering as there are often controllable/measurable features…

Deep-feature-based perceptual similarity models have demonstrated strong alignment with human visual perception in Image Quality Assessment (IQA). However, most existing approaches operate at a single spatial scale, implicitly assuming that…