Evolutionary algorithm generates tailored “molecular fingerprints”

Research team develops an improved method for explaining machine predictions of chemical reactions

14-May-2024 - Artificial intelligence and machine learning are becoming more and more relevant in everyday life – and the same goes for chemistry. Organic chemists, for example, are interested in how machine learning can help discover and synthesise new molecules that are effective against diseases or are ...

New computer-aided strategy for assessing the applicability of chemical reactions

Counteracting subjective bias in studies on the production of new chemical compounds

12-Apr-2024 - Chemists often develop and optimise new chemical reactions using so-called model systems, i.e. simple, easily accessible substrates. They then use up to around 100 other substrates as examples to show that the reaction works. This demonstration of versatile applicability is called “scope” in ...

Researchers show that chiral oxide catalysts align electron spin

Researchers from Münster and Pittsburgh look for causes of spin polarisation in these materials

23-Sep-2022 - Controlling the spin of electrons opens up future scenarios for applications in spin-based electronics (spintronics), for example in data processing. It also presents new opportunities for controlling the selectivity and efficiency of chemical reactions. Researchers recently presented first ...

Predicting reaction results: Machines learn chemistry

Chemists and computer scientists develop artificial intelligence

19-Mar-2020 - Everyday life without artificial intelligence is barely conceivable in today's world. Countless applications in areas such as autonomous driving, foreign language translations or medical diagnostics have found their way into our lives. In chemical research, too, great efforts are being made to ...

Chemists give chance a helping hand

Developing a method for discovering new chemical reactions

03-Jul-2019 - Whether they are synthetic materials such as PET and Teflon, medicines or flavourings, life without synthetically produced compounds is barely conceivable in our everyday lives today. The chemical industry depends on efficient, long-term methods of producing synthetically derived molecules. For ...

Chemists present new reaction path

Symmetrical cleavage of disulphides is fast and biocompatible

08-Aug-2018 - A team of researchers led by Prof. Frank Glorius and Michael Teders from the University of Münster and by Prof. Dirk Guldi from the University of Erlangen-Nuremberg have presented a new chemical reaction path which may prove to be of interest both for research and for the production of active ...

Chemical synthesis with artificial intelligence

03-Apr-2018 - The board game Go was long considered to be a bastion reserved for human players due to its complexity. Nowadays, however, the world’s best players no longer have any chance of winning against the “AlphaGo” software. Researchers at the University of Münster have now demonstrated that the recipe ...

Chemists develope a new method for the formation of fluorinated molecular rings

Sought-after compounds readily accessible for the first time

14-Aug-2017 - Dyes, pharmaceuticals, and functional materials – all of these products are generally based on innovative molecules made by chemists. For their production several chemical reactions are available to the expert, however, limitations remain. For example, fluorinated compounds, molecules that ...