Merck KGaA and the University of Bonn are Teaming Up to Develop Molecular Machine Learning

The three-year partnership will concentrate on the creation of new computational chemistry modelling tools as well as new molecular representations to enhance the next generation of molecular machine learning.

Merck KGaA has established a collaboration with Germany's Rheinische Friedrich-Wilhelms-Universität Bonn's Mulliken Center for Theoretical Chemistry. This three-year partnership will concentrate on the creation of new computational chemistry modelling tools and new molecular representations to enhance the next generation of molecular machine learning.

They are thrilled to be collaborating with Merck on this project, which will benefit both the company and the computational chemistry community. Professor Stefan Grimme, Head of the Mulliken Center for Theoretical Chemistry and an internationally renowned theoretical chemistry leader and member of the German National Academy of Sciences Leopoldina, said that their close collaboration with Merck's scientists will help them to give the project and the resulting tools the right focus.

Merck is implementing machine learning and artificial intelligence (AI) at every stage of its value chain. The organisation aspires to accelerate the life cycle of its products, break down silos, and leverage the power of data and technology through a variety of projects and collaborations. Recent breakthroughs have demonstrated the impact that molecular machine learning and AI in general can have on all aspects of chemistry, including simulation and data-driven drug discovery, materials design, and formulation prediction.

With this partnership, we hope to create novel molecular representations and computational tools that will help us speed up drug candidate screenings, find new compounds, and anticipate material performance, according to Jan Gerit Brandenburg, Merck's Head of Digital Chemistry.

Over the next three years, several PhD students from the Mulliken Center for Theoretical Chemistry will work with Merck's Digital Chemistry team to identify methods applicable to the company's entire portfolio of chemicals and pharmaceuticals that could benefit from molecular machine learning techniques. All approaches and scripts developed as part of the programme will be open source, benefiting the scientific community. The effort is part of the DFG's Priority Programme on Molecular Machine Learning (SPP 2363).

The Merck Group, branded and usually known as Merck, is a German multinational science and technology firm headquartered in Darmstadt that employs around 60,000 people and operates in 66 countries. The group consists of over 250 companies, the largest of which is Merck KGaA in Germany.

Healthcare, Life Sciences, and Electronics are the company's three business lines. Merck was founded in 1668 and is the world's oldest operational chemical and pharmaceutical company, as well as one of the world's largest.

Merck has operations throughout Europe, Africa, Asia, Oceania, and the Americas. It has large research and development centres in Darmstadt, Boston, Tokyo, and Beijing, as well as additional R&D units in Taiwan, France, Israel, South Korea, India, and the United Kingdom.

Merck was privately held until it went public on the Frankfurt Stock Exchange in 1995, and it is now part of the DAX index of the top firms in Germany. The Merck family retains ownership of 70.3 percent of the company's shares.

The Merck Group consists of over 250 firms in 180 countries; the group's current main parent company, Merck KGaA, has been in operation since 1995, and is mostly owned by the former major parent company, E. Merck oHG, which now acts as a holding company.