Generative models have gained widespread attention in recent years due to their inverse design capabilities and their potential to accelerate the molecular design and discovery processes. This ...

Researchers from BIFOLD and Google DeepMind have created MD-ET, a transformer-based molecular dynamics model that achieves state-of-the-art results without embedding physical laws like energy ...

Posts from this topic will be added to your daily email digest and your homepage feed. AlphaFold 3 uses the same method as AI image generators to predict how different molecules fit together.

Structure of Iridium (Ir) dimer complex showing an Ir-Ir bonding molecular orbital populated (left) and an Ir-Ir anti-bonding molecular orbital depopulated (right) by optical excitation. Attractive ...

Researchers at The University of Manchester have created a physics‑informed machine‑learning model that can run molecular simulations for unprecedented lengths of time, even at temperatures as high as ...