Nature

FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations

A simple input example is given below. Note however, that much more parameters can be used to control the FALCON OTF calculator and the ML model. The structures for the initial training of the ML ...
Nanowerk

Understanding Molecular Dynamics Simulations in Nanotechnology

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Mathematicians unleash multifold speed boost for supercomputer simulations of molecules

More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...
Business Wire

Cerebras Sets New World Record in Molecular Dynamics at 1.1 Million Simulations per Second — 748x Faster than the World’s #1 Supercomputer ‘Frontier’

Wafer Scale Engine Unlocks 1.1 Million Simulations Steps/Sec, Enabling Scientists to Perform Two Years’ Worth of GPU-Based Simulations in a Single Day on Cerebras SUNNYVALE, Calif.--(BUSINESS ...
Nature

Force-free molecular dynamics through autoregressive equivariant networks

Molecular dynamics simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have ...