Researchers create a never-before-seen molecule and prove its exotic nature with quantum computing

An international team of scientists from IBM, The University of Manchester, Oxford University, ETH Zurich, EPFL and the University of Regensburg have created and characterized a molecule unlike any ...

Chemists Create Wacky ‘Half-Möbius’ Molecule, Quantum Computers Prove It’s the Real Deal

When Richard Feynman first conceived of quantum computers in the 1980s, he believed they should primarily investigate quantum phenomena. So that’s what a group of chemists did: they used quantum ...

Polymer-chemistry dataset created for training AI models

Polymers are fundamental to our daily lives, serving as the core components for a wide array of goods, including clothing, packaging, transportation infrastructure, construction materials, and ...
IEEE

Exploring Natural Language Processing Model Acceleration in Molecular Dynamics Simulation Using High-Performance Computing and Machine Learning

Abstract: In molecular dynamics simulations, the integral methods used to calculate molecular trajectories, such as the Verlet integral method, involve significant computational costs. On the premise ...