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.
In our latest paper, “Unassisted Noise Reduction of Chemical Reaction Data Sets” in Nature Machine Intelligence, we explore the application of NLP techniques to automate the identification of “language outliers” or the noise in chemical datasets.
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.
Today, Nature Machine Intelligence is featuring, "Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks", research from IBM Research Europe and the University of Bern that investigates deep learning models to classify chemical reactions and visualizes the chemical reaction space.
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).
Continuing the journey to frictionless quantum software: Qiskit Chemistry module & Gradients framework
We’ve taken another important step on our path towards frictionless quantum computing: A new release of Qiskit with a completely overhauled Qiskit Chemistry module, as well as a brand new Qiskit Gradients framework. Both enhancements pave the way for quantum application software that serves the needs of domain experts and quantum algorithm researchers.
For most of us, chemistry is a distant childhood memory that takes us back to our school days where we got to experiment with chemical reactions. I mean who didn’t love the school science fair? It was the one occasion we were allowed to make a mess in the kitchen by mixing baking soda, vinegar, […]
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 […]
Today, IBM Research is building on a long history of materials science innovation to unveil a new battery discovery. This new research could help eliminate the need for heavy metals in battery production and transform the long-term sustainability of many elements of our energy infrastructure.
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.