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The design of novel materials hinges on the understanding of structure-property relationships. However, in recent times, our capability to synthesize a large number of materials has outpaced our speed at characterizing them. While the…

A knowledge graph (KG) is a data structure which represents entities and relations as the vertices and edges of a directed graph with edge types. KGs are an important primitive in modern machine learning and artificial intelligence.…

Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the…

Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently…

Incorporating Machine Learning (ML) into material property prediction has become a crucial step in accelerating materials discovery. A key challenge is the severe lack of training data, as many properties are too complicated to calculate…

Understanding and predicting microstructure evolution is fundamental to materials science, as it governs the resulting properties and performance of materials. Traditional simulation methods, such as phase-field models, offer high-fidelity…

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.…

Stochastic microstructure reconstruction involves digital generation of microstructures that match key statistics and characteristics of a (set of) target microstructure(s). This process enables computational analyses on ensembles of…

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless developments of computer architectures and algorithms. This explosion in the number and extent (in size and time) of MD…

Recent works on representation learning for Knowledge Graphs have moved beyond the problem of link prediction, to answering queries of an arbitrary structure. Existing methods are based on ad-hoc mechanisms that require training with a…

Knowledge Graph Embeddings (KGEs) have been intensively explored in recent years due to their promise for a wide range of applications. However, existing studies focus on improving the final model performance without acknowledging the…

A powerful and flexible approach to structured prediction consists in embedding the structured objects to be predicted into a feature space of possibly infinite dimension by means of output kernels, and then, solving a regression problem in…

Direct prediction of material properties from microstructures through statistical models has shown to be a potential approach to accelerating computational material design with large design spaces. However, statistical modeling of highly…

Machine learning models that embed graphs in non-Euclidean spaces have shown substantial benefits in a variety of contexts, but their application has not been studied extensively in the biological domain, particularly with respect to…

Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…

Advanced microscopy and/or spectroscopy tools play indispensable role in nanoscience and nanotechnology research, as it provides rich information about the growth mechanism, chemical compositions, crystallography, and other important…

The optimization along the chain processing-structure-properties-performance is one of the core objectives in data-driven materials science. In this sense, processes are supposed to manufacture workpieces with targeted material…

Knowledge graphs enable data scientists to learn end-to-end on heterogeneous knowledge. However, most end-to-end models solely learn from the relational information encoded in graphs' structure: raw values, encoded as literal nodes, are…

An image based prediction of the effective heat conductivity for highly heterogeneous microstructured materials is presented. The synthetic materials under consideration show different inclusion morphology, orientation, volume fraction and…

Graph self-supervised learning (GSSL) has demonstrated strong potential for generating expressive graph embeddings without the need for human annotations, making it particularly valuable in domains with high labeling costs such as molecular…