3D configurations of atoms dictate all materials properties. Quantitative predictions of accurate equilibrium structures, 3D coordinates of all atoms, from a chemical graph, a representation of the ...

High sparse Knowledge Graph is a key challenge to solve the Knowledge Graph Completion task. Due to the sparsity of the KGs, there are not enough first-order neighbors to learn the features of ...

Crystal structures have a decisive impact on the properties of materials, and research on crystal structures often serves as a starting point for material studies. Crystal structure prediction is a ...

Graphs, visual representations outlining the relationships between different entities, concepts or variables, can be very effective in summarizing complex patterns and information. Past psychology ...

Imagine 100 dots scattered in front of you. In a haphazard variation on connect-the-dots, start drawing lines between the points. How many lines can you draw without producing a triangle? A square? An ...

The 2024 Nobel Prize in Chemistry was recently granted to David Baker, Demis Hassabis and John M. Jumper, renowned for their pioneering works in protein design. In addition, Nature has recently ...