In our paper “Extraction of organic chemistry grammar from unsupervised learning of chemical reactions,” published in the peer-reviewed journal Science Advances, we extract the "grammar" of organic chemistry's "language" from a large number of organic chemistry reactions. For that, we used RXNMapper, a cutting-edge, open-source atom-mapping tool we developed.
PAGs play a vital role in the manufacturing of computer chips. They are also one of several classes of chemical compounds that have recently come under enhanced scrutiny from environmental regulators. Researchers have been racing to create more sustainable ones – but the traditional process of discovering new materials is too slow, too costly, and too risky. So IBM researchers have turned to AI for help – and created new PAGs much, much faster, paving the way to the era of Accelerated Discovery.
A team formed by IBM Research scientist Dr. Leo Gross, University Regensburg professor Dr. Jascha Repp, and University Santiago de Compostela professor Dr. Diego Peña Gil has received a European Research Center (ERC) Synergy Grant for their project “Single Molecular Devices by Atom Manipulation” (MolDAM).
To address the challenge of antibiotic resistance, scientists from IBM and the Agency for Science, Technology and Research and the Singapore-MIT Alliance for Research and Technology have published new findings in Advanced Science, which unveil the effectiveness of a new polymer in the fight against resistant bacteria.
Think back to your chemistry 101 class where you were fumbling around with test-tubes and pipettes attempting to unlock the secrets of Nature. Such experiments were quick to construct and straightforward to complete. However, real industrial chemical research is not so simple. Scientists need to perform a lot of complicated and laborious formulation chemistry experiments […]
IBM researchers are extending IBM RXN for Chemistry, a cloud-based app that takes the idea of relating organic chemistry to a language, by training the model to determine the chemicals needed to create a target molecule.
A new quantum computing approach using exchange-type two-qubit gates constitutes a very promising avenue to calculate molecular properties.
The patterning of molecules is critical in applications including microarrays, tissue engineering, biosensors, biomaterials and fundamental cell studies.
From Seed to Shelf: How IBM Innovations Will Transform Every Stage of the Food Supply Chain Within the Next Five Years
The annual 5 in 5 – five breakthroughs out of IBM's global labs that stand to help improve our lives in the next five years.
Antibiotic-resistant bacteria – or, superbugs – are a growing threat. And MRSA is one of the worst. Learn more about Ninja Polymers in the infographic here, and share individual story sections by clicking on the embed icon in the upper right-hand corner of each module.