Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

The field of computational chemistry is increasingly leveraging machine learning (ML)
potentials to predict molecular properties with high accuracy and efficiency, providing a …

We introduce a new representation for 3D molecules based on their continuous atomic
density fields. Using this representation, we propose a new model based on walk-jump …

Atomic interactions are fundamental to molecular structures and functions. We constructed
PocketXMol, an all-atom AI model, to learn these interactions for general pocket-interacting …

Cyclic peptides have become a new focus in drug discovery due to their ability to bind
challenging targets, including'undruggable'protein-protein interactions, with low toxicity …

Accurately predicting the diverse bound-state conformations of small molecules is crucial for
successful drug discovery and design, particularly when detailed protein-ligand interactions …