my.chemie.de
With an accout for my.chemie.de you can always see everything at a glance – and you can configure your own website and individual newsletter.
A new algorithm has been designed to help discover previously unknown material compounds. It was developed by a team from Martin Luther University Halle-Wittenberg (MLU), Friedrich Schiller University Jena and Lund University in Sweden. The researchers designed a form of artificial intelligence (AI) based on machine learning that can perform complex calculations within a very short space of time. This has enabled the team to identify several thousand potential new compounds using a computer. The study was published in the journal Science Advances.
Inorganic materials are essential for humans. For example, they form the basis for solar cells and for new advancements in semiconductor electronics that are used in technical devices. Around 50,000 stable inorganic compounds have already been identified. "However, considerably more may theoretically exist - if they can be produced artificially," says Dr Miguel Marques, professor of physics at MLU. There are two basic ways to detect these undiscovered materials: in the laboratory via countless experiments on different substances, or through computer simulation. The latter has increasingly become standard in recent years, says Marques: "The problem is that many earlier approaches require a lot of computing power and are slow to produce results."
The researchers therefore developed a new method based on machine learning. Instead of performing whole calculations, the computer predicts their final results. "In other words, we want to obtain the results of the calculations without having to do the actual calculations," says Jonathan Schmidt from MLU, first author of the new study. "This requires two things: an algorithm that carries out the desired task, and a dataset which can be used to train the algorithm," adds the physicist. The team used several databases containing over 2.4 million compounds. "The calculations on which these databases are based have a combined calculation time of 100 to 200 million hours," says Schmidt.
The new AI searches for new materials much faster than previous methods and is expected to soon also predict their electrical and optical properties. The researchers have already been able to identify several thousand possible candidates. "Of course, promising material candidates and their properties have to be confirmed by experiments and investigated further. However, we are very confident that most of our predictions will be confirmed," says Marques.
Heat storage: Scientists develop material that is stable, efficient and eco-friendly
A new heat storage material could help to significantly improve the energy efficiency of buildings. Developed by researchers at Martin Luther University Halle-Wittenberg (MLU) and the University of Leipzig, it can be used to store surplus heat and release it back into the environment when n ... more
Green chemistry: Scientists develop new process for more eco-friendly liquid crystals
Liquid crystals could soon be produced more efficiently and in a more environmentally friendly way. A new process has been developed by researchers at Martin Luther University Halle-Wittenberg (MLU) in Germany, Bangalore University in India and Cairo University in Egypt. Compared to convent ... more
Upgrade for CRISPR/Cas: Researchers knock out multiple genes in plants at once
Using an improved version of the gene editing tool CRISPR/Cas9, researchers knocked out up to twelve genes in plants in a single blow. Until now, this had only been possible for single or small groups of genes. The approach was developed by researchers at Martin Luther University Halle-Witt ... more
How the first biomolecules could have been formed
The chemical precursors of present-day biomolecules could have formed not only in the deep sea at hydrothermal vents, but also in warm ponds on the Earth's surface. The chemical reactions that may have occurred in this “primordial soup” have now been reproduced in experiments by an internat ... more
Fitness needs the right timing
Life on Earth runs in 24-hour cycles. From tiny bacteria to human beings, organisms adapt to alterations of day and night. External factors, such as changes in light and temperature, are needed to entrain the clock. Many metabolic processes are controlled by the endogenous clock. Scientists ... more
Catalytic hydrogen generation – without expensive precious metals
A research team from Friedrich Schiller University Jena has developed a molecular photosystem inspired by nature that generates hydrogen under visible light irradiation. In contrast to other existing systems of this type, it functions without the use of precious or heavy metals. Low-cost an ... more
Effective drug navigation in sepsis
Many drug candidates never reach clinical use due to their side effects. For example, inhibitors of phosphoinositide 3-kinase-γ, a signaling protein that plays an important role in infections, cannot be used because of their side effects on the immune response. more
The targeted transport of DNA and RNA using vectors (mostly made from synthetic polymers) in cell cultures has become part of routine practice in biological R&D – a fact highlighted by the multitude of commercial kits now available. To date, however, obstacles relating to use in patients ha ... more
The isolation of bioactive plant ingredients, essential oils or dyes and flavourings of plant origin requires costly and sophisticated procedures. Several applications do not actually require isolation of the individual components, however – their concentration is sufficient. Moreover, for ... more
Ulrich S. Schubert, born in 1969, is Chair (W3) for Organic and Macromolecular Chemistry at Friedrich Schiller University Jena, Germany. He studied chemistry at the Universities of Frankfurt and Bayreuth and subsequently received his PhD from the Universities of Bayreuth and South Florida, ... more
Thomas Heinze, born in 1958, studied chemistry at FSU Jena. After receiving his doctorate there in 1989 and subsequent postdoc work at KU Leuven (Belgium), he completed his habilitation in 1997. In 2001, he accepted a professorship in Macromolecular Chemistry at the University of Wuppertal ... more
Dagmar Fischer is a licensed pharmacist before obtaining her doctorate in pharmaceutical technology and biopharmacy from the Philipps University of Marburg in 1997. After a period spent at Texas Tech University Health Sciences Center (USA), she gained several years' experience as Head of Pr ... more
The q&more concept is to increase the visibility of recent research and innovative solutions, and support the exchange of knowledge. In the broad spectrum of subjects covered, the focus is on achieving maximum quality in highly innovative sectors. As a modern knowledge platform, q&more offers market participants one-of-a-kind networking opportunities. Cutting-edge research is presented by authors of international repute. Attractively presented in a high-quality context, and published in German and English, the original articles introduce new concepts and highlight unconventional solution strategies.
> more about q&more
q&more is supported by:
