AI for Chemistry and Toxicology is based on the competence of several RISE units: Process Chemistry, Toxicology and AI/Digital Systems.
WE OFFER: Unique edge in the combination of computer science, toxicology, chemistry and materials
and projects in chemical processes, toxicology and AI/ML as descriptors, prediction and pattern establishment.
The design and characterization of new materials and medicines is increasingly being done with the help of digital tools. Simulation software based on quantum mechanics or classical molecular dynamics is now often used to guide laboratory experiments, which in many cases drastically reduces lead time and increases the chance of more successful results. In recent years, machine learning and other AI methods have begun to have a major impact as these have been shown to be able to both complement and partially replace the much slower and more resource-intensive traditional simulation softwares. AI also offers new opportunities for automation and rationalization of today's manual work, e.g. in chemical and material synthesis.
RISE has deep and broad expertise in a number of divisions within computational material science and pharmacology/toxicology, as well as in machine learning and computational technologies. The area is very compute-intensive and has great advantage from the availability of RISE's own data center as infrastructure. All in all, this provides unique conditions for meeting the current and future needs of different actors.
In principle all projects have at least one reaction (substance, material, etc.) that requires a well-defined starting point, conditions for further transformation and finishing insulation of the product. The value of the use of machine learning is in shorter lead time much more often successful reactions at a lower cost and less waste management. Prediction of intermediates and end products including potential contaminants toxicological properties are important and necessary checkpoints along the way.
Increased use of calculation programs and, in particular, AI will in the coming years greatly accelerate the rate of development of new materials and pharmaceuticals, and in order for Swedish companies in relevant industries to be able to stand up in international competition, they need to have access to both the right skills and infrastructure, something RISE has the potential to offer.
Sverker.Janson@ri.se (Computer Science)
Ian.Cotgreave@ri.se (Chemical and Pharmaceutical Toxicology)
Matilda.Backberg@ri.se (Chemical and Pharmaceutical Toxicology)
Alexander.Minidis@ri.se (Medicinal/Process Chemistry and Data-Science)
Erik.Ylipaa@ri.se (Deep Learning)
Swapnil.Chavan@ri.se (Computational Toxicology)
Andreas.Thore@ri.se (Materials Science and Computational Chemistry)
Martin.Nilsson@ri.se (Algorithms and Mathematics)
Slides from workshop 29 May 2020 (pdf, 22.56 MB)