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 ...

Researchers have developed a light-driven method for creating tiny, high-energy “housane” molecules that are valuable for drug development and materials science. These compact ring-shaped structures ...

Finding and developing new molecules is one of the great research endeavours of modern chemistry. From the development of new drugs to the creation of more sustainable materials, everything depends on ...

Developing new molecular compounds is crucial to address pressing challenges, from drug discovery to sustainable materials. However, discovering viable new molecules is challenging due to the vastness ...

Automating structural optimization of drug molecules for on-target potency by machine learning is an open challenge in chemistry. Here, we capitalize on the ability of chemical language models (CLMs) ...

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 ...

Controlled generation of 3D molecules is highly valuable in drug design, enabling targeted modifications that preserve core structure and binding-relevant geometry while improving ...