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Q&A: What AI actually does in diffusion models for drug design

phys.org·University of Bonn·about 1 month ago
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Isolated fragments are connected by a linker generated by the diffusion model. DiffSHAPer rationalizes the process, by determining which atoms favor (or oppose) the generation. Credit: Andrea Mastropietro In the search for new drugs, artificial intelligence in the form of diffusion models is being used in drug design. What exactly does AI do in this context? Dr. Andrea Mastropietro and Prof. Dr. Jürgen Bajorath from Life Science Informatics at the University of Bonn and the Lamarr Institute for Machine Learning and Artificial Intelligence have published an article in Cell Reports Physical Science on this topic. Below, they answer questions about this method. What is your research about? Diffusion models have been mainly used for image and video generation. Recently, their usage has been extended to new domains, such as chemistry for the generation of new molecules.…

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