Ligand-based drug design combines AI and QSAR modeling to prioritize drug candidates, minimizing preclinical failures and ...

CoCoGraph uses a diffusion model, a technique common in image generation, to generate realistic molecules for therapeutics ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...

Researchers at the Department of Energy’s SLAC National Accelerator Laboratory have built a generative AI model that reconstructs the three-dimensional geometry of molecules from the scattered ion ...

Using generative artificial intelligence (generative AI), scientists from Massachusetts Institute of Technology (MIT) and their collaborators elsewhere designed novel antibiotics capable of combating ...

The study, published in Communications Chemistry, explores the first AI‑powered model that can keep molecular simulations running safely and smoothly, even when molecules are pushed to extreme ...

Much like the humans that created them, computers find physics hard, but quantum mechanics even harder. But a new technique created by three University of Chicago scientists allows computers to ...

Researchers have experimentally recreated another fundamental theoretical model from quantum physics, which goes back to the Nobel Prize laureate Werner Heisenberg. The basis for the successful ...