Reaction optimization plays an essential role in chemical research and industrial production. To explore a large reaction system, a practical issue is how to reduce the heavy experimental load for ...

Despite the significant potential of generative models, low synthesizability of many generated molecules limits their real-world applications. In response to this issue, we develop ClickGen, a deep ...

Synthesis reaction of Calcium superhydride under high pressure reproduced by the machine learning model. Here, the surface of calcium hydride (CaH 2) melts to absorb hydrogen molecules, then ordered ...

Creating complex molecules usually requires years of experience and countless decisions, but a new AI system is changing that. Synthegy lets chemists guide synthesis and reaction planning using simple ...

A new chemical reaction method is only as valuable as the chemistry it makes possible. So a paper that describes a new reaction will almost always include a table of compounds that researchers tested ...

DeepMind has shared the discovery of 2.2 million new crystals – equivalent to nearly 800 years’ worth of knowledge. They introduce Graph Networks for Materials Exploration (GNoME), a new deep learning ...

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 ...

In the past two decades, the carbon-nitrogen bond forming reaction, known as the Buchwald-Hartwig reaction, has become one of the most widely used tools in organic synthesis, particularly in the ...

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 ...

Researchers from the University of Regensburg under the lead of Prof. Dr. Burkhard König, from the Institute of Organic Chemistry, are now presenting a completely different way to synthesize complex ...