A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy.

Researchers at Helmholtz Munich and the Technical University of Munich (TUM) have developed Nicheformer, the first ...

When you hear the term computer simulation, the first thing that pops into your mind is the bright, colorful graphics that ...

The Indian Institute of Technology-Madras announced a breakthrough artificial intelligence framework that can rapidly generate drug-like molecules that are easier to synthesise in real-world ...

Virtual screening methods fall broadly into two categories: ligand- and structure-based. Ligand-based virtual screening doesn’t require a target protein structure, Instead, it leverages known active ...

Scientists from Duke-NUS Medical School and their collaborators have created one of the most comprehensive single cell maps of the developing human brain. The atlas captures nearly every cell type, ...

Scientists have developed a groundbreaking tool called Effort.jl that lets them simulate the structure of the universe using ...

The continuous advancement of underground engineering is crucial for large project construction and resource extraction. This progress, however, usually ...

The field of computational materials science has been profoundly transformed by integrating deep learning and other machine learning methodologies. These sophisticated data-driven approaches have ...

Scientists from Duke-NUS Medical School and their collaborators have created one of the most comprehensive single cell maps ...

Crystal structure prediction (CSP) of organic molecules is a critical task, especially in pharmaceuticals and materials ...

The proof-of-concept could pave the way for a new class of AI debuggers, making language models more reliable for business-critical applications.