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 ...

A simulation demonstrates the reactions that the ANI-1xnr can produce. ANI-1xnr can simulate reactive processes for organic materials, such as as carbon, using less computing power and time than ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, ...

Discover how a new machine learning method can help scientists predict which MOF structures are good candidates for advanced ...

A web application for use by experimental chemists created by us. Uploading a file calculated with commercially available software, and the electronic state can be analyzed. We are working on creating ...

Image courtesy by QUE.com In a groundbreaking development, researchers have unveiled a revolutionary AI-driven periodic table ...

The key idea behind our framework is that life produces molecules with purpose, while nonliving chemistry does not. Cells must store energy, build membranes and transmit information. Abiotic chemistry ...

The integration of bioinformatics, machine learning and multi-omics has transformed soil science, providing powerful tools to ...

Researchers have used machine learning to create a model that simulates reactive processes in organic materials and conditions. Researchers from Carnegie Mellon University and Los Alamos National ...