Also called cheminformatics, this field enables scientists to accurately analyze quantum data sets too complex to study without the aid of computational chemistry software. Computational chemistry ...

Computational chemists use high-performance computing to solve problems and create simulations that require massive amounts of data. Computational chemists must understand the underlying principles of ...

Computational chemist Connor W. Coley of the Massachusetts Institute of Technology argues that data-driven algorithms have utility and don’t deserve to be written off.

A group of researchers are launching an open-source database of chemical synthesis procedures that they think will benefit artificial intelligence algorithms for reaction prediction, synthesis ...

The largest VQE experiment performed on a quantum computer up to date has used 12 qubits. An industrially relevant quantum computational advantage in quantum chemistry is expected to appear at around ...

Using computational chemistry to create 'designer molecules' for industry. ScienceDaily . Retrieved June 3, 2025 from www.sciencedaily.com / releases / 2010 / 04 / 100401131101.htm ...

Analytical chemistry researchers at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences (HIMS) have developed a novel algorithm that significantly improves the analysis of ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to ...

Research in Tong’s Computational Data Science Lab focuses on two areas of computer science: Designing algorithms, the step-by-step instructions used by computer programs to complete specific tasks, ...