The development of a new material is a long and complex operation. It can take up to ten years, and tens of millions of dollars, because the classical methods of chemical synthesis rely on a process of trial and error. “To create a new material today, chemists have to travel through a seemingly infinite space with more potential compounds than there are atoms in the universe,” explains Alessandro Curioni, Ibm Fellow and director of IBM Research Europe. “To solve many of the challenges that new materials require – including climate change and the spread of infectious diseases – chemists need to be able to navigate quickly and intelligently through all of these possibilities.” The solution, as in many other fields now. scientific, artificial intelligence offers it, with new tools such as RoboRxn.
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The virtual laboratory
Launched by IBM in 2018, RoboRxn is a true digital laboratory, capable of virtualizing most of the work required in the early stages of synthesis of new materials, halving both time and costs. It is a solution that can be installed locally in research centers, or used in the cloud version, taking full advantage of the power of IBM’s data centers. On the occasion of the event dedicated to IBM Research which took place on 23 and 24 November in Zurich, the company announced important innovations for RoboRxn, aimed at further enhancing an already crucial tool for chemical research.
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Personal trainer
The first is TuneRxn, a new feature that allows companies to access the cloud version of the digital laboratory and re-train the artificial intelligence models underlying the system with proprietary datasets. The other novelty is the introduction of GreenCatRxn, a system that uses machine learning for the prediction of enzymatic reactions, in order to develop more sustainable chemical processes.
“Since enzymes are proteins that act as biocatalysts, using them for organic synthesis makes it possible to find faster, simpler, cheaper and above all more sustainable synthesis paths in the production process of new eco-friendly materials”, they explain from IBM. The industrial applications of the technology are already numerous in the food sector, in the cosmetics industry and in the pharmaceutical sector.
Industrial partners
Not surprisingly, during the two days in Zurich, IBM also announced new important industrial partnerships. Atinary Technologies, for example, is working on integrating RoboRxn with its SDLabs platform; Novartis has signed a three-month trial license, with a particular focus on the digital lab; Arctoris will combine Rxn for Chemistry technology with the proprietary Ulisse platform, to develop new drug discovery solutions thanks to artificial intelligence and the cloud.
“The future of materials and chemistry is in the cloud, with the development and adoption of digital technologies to accelerate discovery,” explains Teodoro Laino. “The cloud is the perfect infrastructure to encourage and stimulate cooperation between different suppliers of technology and facilitate the transition to digital solutions in daily R&D operations. RoboRxn plays a strategic role as a precursor of this new process of integration and development in the chemical industry and in research “.
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