IBM Research Europe and Science of Synthesis/Thieme Chemistry
Collaboration accelerates discovery in organic chemistry
Stuttgart, Germany – The RXN for Chemistry cloud platform helps synthetic organic chemists in predicting the outcome of chemical reactions using artificial intelligence (AI) which is trained on data. Thus, a prerequisite for optimal prediction results is high-quality datasets. The cooperation between IBM and Thieme Chemistry aims at improving the prediction outcomes using synthesis data from Thieme's expert curated digital publication source for organic chemistry - Science of Synthesis.
IBM launched RXN for Chemistry in 2018. The cloud platform uses an artificial intelligence model called Molecular Transformer which applies neural machine translation models to predict the outcome of a chemical reaction and thus, improve synthesis planning in organic chemistry.
"The challenge for organic chemists is that there are hundreds of thousands of possible reactions of organic compounds. To address this, we used natural language processing models for all RXN prediction tasks. The RXN models have no built-in chemistry and are not based on codified rules. Every chemical prediction is based on the knowledge learned from the data during training. With AI, cloud and automation, today we can accelerate discovery in organic chemistry by a factor of ten," says Dr. Teodoro Laino, Distinguished Scientist at IBM Research Europe.
Driving technical innovation with high-quality, diverse, and well-structured data
"Tools for translating from one language to another are only as good as the data on which the algorithms are trained," says Dr. Alain Vaucher, Research Scientist at IBM. "Our assumption is that this is also true for predicting chemical synthesis results: the results depend very much on the underlying data."
Earlier this year IBM Research and Thieme Chemistry incorporated expert synthesis data from Thieme's expert curated digital publication source on organic chemistry – Science of Synthesis – into RXN for Chemistry and initial results show that Thieme-trained models predict correct reactions twice as often as baseline models when tested on Science of Synthesis chemistry.
Initial results of forward reaction prediction on reactions from Science of Synthesis.
"We are pleased to be directly involved in this innovative project, which is of high importance for the chemistry community," says Dr. M. Fiona Shortt de Hernandez, Senior Director Product Management, Strategic Partnerships and Science of Synthesis at Thieme Chemistry. "Six highly-renowned organic synthesis experts and their groups have agreed to test the retrained models. Together this collaboration will help drive the development of state-of-the-art custom-fit tools for organic chemists," Shortt affirms.
“The collaboration with Thieme is an important landmark between AI solution providers and domain specific data publishers, with important business opportunities for both," says Laino. “I am very excited to share these preliminary results and curious to see how they will lead in the next months to an improved AI experience for synthetic organic chemists.”
IBM RXN for Chemistry is available for free at: https://rxn.res.ibm.com
About IBM Research
For more than seven decades, IBM Research has defined the future of information technology with more than 3,000 researchers in 16 locations across five continents. Scientists from IBM Research have produced six Nobel Laureates, 10 U.S. National Medals of Technology, five U.S. National Medals of Science, six Turing Awards, 19 inductees in the National Academy of Sciences and 20 inductees into the U.S. National Inventors Hall of Fame. For more information, please visit www.research.ibm.com.
Thieme is a leading supplier of information and services contributing to the improvement of healthcare and health. Employing more than 1,000 staff, the family-owned company develops products and services in digital and other media for the medical and chemistry sectors. Operating internationally with offices in 11 cities worldwide, the Thieme Group works closely with a strong network of experts and partners. The products and services are based on the high-quality content of Thieme’s 200 journals and 4,400 books. With solutions for professionals, Thieme supports relevant information processes in research, education, and patient care. Medical students, physicians, nurses, allied health specialists, hospitals, health insurance companies and others interested in health and healthcare are at focus of Thieme’s activities. The mission of the Thieme Group is to provide these markets with precisely the information, services, and products they need in their specific work situation and career. Providing top-quality services that are highly relevant to specific audiences, Thieme contributes to better healthcare and healthier lives.
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