The future of computing is one of the strongest transformational forces on our planet. Everything we touch has built-in computing capabilities and is generating tremendous volumes of data. The impact is not only speeding up our daily lives, but also more traditional industrial sectors, including chemistry. Last year at the ACS Fall Meeting 2018 in Boston, IBM Research released IBM RXN for Chemistry, a cloud-based app that takes the idea of relating organic chemistry to a language. The magic behind the app is a state-of-the-art neural machine translation method, which can predict the most likely outcome of a chemical reaction using sequence-to-sequence (seq2seq) models.

For more than 200 years, the synthesis of organic molecules has remained one of the most important tasks in organic chemistry. The work of chemists has scientific and commercial implications that range from the production of Aspirin to that of Nylon. Yet, little has been done to change age-old practices dramatically and allow a new era of productivity based on pioneering artificial intelligence (AI) science and technologies. The challenge for organic chemists in fields such as chemistry, materials science, oil and gas, and life sciences is that there are hundreds of thousands of reactions and, while it is manageable to remember a few dozen in a narrow specialist's field, it's impossible to be an expert generalist. To address this, we asked ourselves, can we use deep learning and artificial intelligence to predict reactions of organic compounds?