A new machine-learning based trick for modeling molecules could greatly improve density functional theory calculations.

SO-QFT simulation of 2D hydrogenic electron. (A) Real projections of the ground ψ0,0 state (left) and a first excited ψ1,1 state (right) of 2D hydrogen. Note that the plots here do not reflect the ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

The symbiotic relationship between machine learning and chemistry holds the promise of unlocking insights and accelerating research that was once unimaginable.

We present a novel augmented reality (AR) framework to show relevant information about swarm dynamics to a user in the absence of markers by using blinking frequency to distinguish between groups in ...

Rapid advances in applying artificial intelligence to simulations in physics and chemistry have some people questioning whether we will even need quantum computers at all. Tech companies have been ...

We develop cutting-edge software and AI solutions for small molecule design, optimization and data analysis. Our mission is ...

SandboxAQ has announced the acquisition of Good Chemistry, a prominent computational chemistry firm that uses quantum computing, artificial intelligence (AI), and other cutting-edge technologies to ...

Researchers at Chalmers University in Sweden have used a quantum computer to simulate a chemical reaction. Quantum chemistry is often modelled using supercomputers, which apply the laws of quantum ...

A study by researchers at the University of Oxford, University of Leeds, and University College London has identified a new ...