Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...

Harvard and PSI scientists have managed to freeze normally fleeting quantum states in time, creating a pathway to control ...

In a new paper published in The Journal of Chemical Theory and Computation, researchers from IBM Quantum and Lockheed Martin demonstrate how a quantum computer can help accurately model the ...

Quantum tunneling is a strange phenomenon where tiny particles manage to pass through barriers they technically don’t have ...

Researchers use X-ray lasers to stabilize and study fleeting quantum states, opening new paths for exploring emergent ...

Researchers have observed hydrogen and deuterium molecules in tiny spaces called picocavities using advanced spectroscopy. This study reveals unique differences between the molecules due to quantum ...

Quantum computing has potentially transformative capabilities for analyzing agricultural biological systems with ...

Researchers engineered a quantum material with superconducting and topological traits, opening the door to ultra-efficient ...

New method simulates electronic friction effects on quantum motion, explaining hydrogen diffusion on copper with relevance to ...

In addition, practical benchmark tasks in molecular modeling, such as ligand binding energy and structure reoptimization, are defined and models are evaluated based on these. The construction of ...