In recent years, research and development on quantum computers has made considerable progress. Quantum chemical calculations for electronic structures of atoms and molecules are attracting great ...

Geometry optimization is the procedure to locate the structure with energy or free-energy minimum in a solid or molecular system given the atomic compositions. Such a local or global minimum state is ...

Modern computational designs for materials 1, proteins 2, and drug discovery 3 often include atomistic simulations instead of coarse-grained models for distinguishing microscopic subtleties.

A new neural field-based optimization method aims to reshape parts to reduce overhangs and, in turn, minimize the need for 3D printing support structures.

FireANTS combines AI and geometry to match features in dense images faster and more accurately, with potential applications in fields like radiology. Penn Engineers have developed an open-source ...