Abstract: Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as ...

Fullerenes are molecules composed entirely of carbon with spherical (buckyballs), ellipsoid, tubular (nanotubes) or a combination shape (nanobuds). They consist of hexagonal and pentagonal (sometimes ...

A quick, purification-free method was developed by researchers at Institute of Science Tokyo, to capture the detailed 3D structures of flexible sugar molecules. By growing crystals of galectin-10 ...

Caroline Lynn Kamerlin receives funding from the NASA Exobiology program. Liam Longo receives funding from the NASA Exobiology program. The questions of how humankind came to be, and whether we are ...

According to AI at Meta, Meta has released the Open Molecular Crystals (OMC25) dataset, which contains 25 million molecular crystal structures, to support the FastCSP workflow for AI-powered crystal ...

Abstract: Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning ...

National Quantum Computing Centre, Rutherford Appleton Laboratory, Harwell Campus, Didcot, Oxfordshire OX11 0QX, U.K. Riverlane, St Andrews House, 59 St Andrews ...

Researchers from the Massachusetts Institute of Technology (MIT) Jameel Clinic for Machine Learning in Health have announced the open-source release of Boltz-2, which now predicts molecular binding ...