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Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse…

Modern generative machine learning models demonstrate surprising ability to create realistic outputs far beyond their training data, such as photorealistic artwork, accurate protein structures, or conversational text. These successes…

One characteristic that sets humans apart from modern learning-based computer vision algorithms is the ability to acquire knowledge about the world and use that knowledge to reason about the visual world. Humans can learn about the…

Reticular materials, including metal-organic frameworks and covalent organic frameworks, combine relative ease of synthesis and an impressive range of applications in various fields, from gas storage to biomedicine. Diverse properties arise…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…

Since their introduction by Kipf and Welling in $2017$, a primary use of graph convolutional networks is transductive node classification, where missing labels are inferred within a single observed graph and its feature matrix. Despite the…

The prediction of glass forming ability (GFA) and various properties in bulk metallic glasses (BMGs) pose a challenge due to the unique disordered atomic structure in this type of materials. Machine learning shows the potential ability to…

Many scientific fields study data with an underlying structure that is a non-Euclidean space. Some examples include social networks in computational social sciences, sensor networks in communications, functional networks in brain imaging,…

Low-dimensional embeddings are a cornerstone in the modelling and analysis of complex networks. However, most existing approaches for mining network embedding spaces rely on computationally intensive machine learning systems to facilitate…

This paper highlights a shift in how to approach material generation. Instead of material-to-material, we propose a language-to-material generation architecture that utilizes millions of untapped data points. Using a web scraper to collect…

Knowledge graphs (KGs) enhance the performance of large language models (LLMs) and search engines by providing structured, interconnected data that improves reasoning and context-awareness. However, KGs only focus on text data, thereby…

Graphs play an important role in representing complex relationships in various domains like social networks, knowledge graphs, and molecular discovery. With the advent of deep learning, Graph Neural Networks (GNNs) have emerged as a…

Given the increasing interest in interpretable machine learning, classification trees have again attracted the attention of the scientific community because of their glass-box structure. These models are usually built using greedy…

Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous…

Classifying whole images is a classic problem in machine learning, and graph neural networks are a powerful methodology to learn highly irregular geometries. It is often the case that certain parts of a point cloud are more important than…

Researchers have relegated natural language processing tasks to Transformer-type models, particularly generative models, because these models exhibit high versatility when performing generation and classification tasks. As the size of these…

Optical properties in solids, such as refractive index and absorption, hold vast applications ranging from solar panels to sensors, photodetectors, and transparent displays. However, first-principles computation of optical properties from…

Magnetic materials are crucial components of many technologies that could drive the ecological transition, including electric motors, wind turbine generators and magnetic refrigeration systems. Discovering materials with large magnetic…

Document structure analysis, such as zone segmentation and table recognition, is a complex problem in document processing and is an active area of research. The recent success of deep learning in solving various computer vision and machine…