Talk by Dr. Yu Xie and Dr. Michael Gastegger, Senior Researchers at Microsoft AI4Science. The session covers BioEmu, a generative deep learning system that can generate thousands of statistically independent samples from protein structure ensembles per hour on a single GPU. It discusses training methods, data requirements, and validated results such as relative free energy errors around 1 kcal/mol, and how simultaneous emulation of structural ensembles and thermodynamic properties yields mechanistic insights. Location: H 0110, TU Berlin main building, Straße des 17. Juni 135, 10623 Berlin. Duration approximately 45 minutes.
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Dr. Yu Xie
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Senior Researcher
Microsoft AI4Science
Senior Researcher at Microsoft AI4Science; focuses on scalable modeling for biological systems and generative deep learning approaches for biomolecular simulations.
Bio from: #18 AI Series: Microsoft AI4Science - Dr. Y. Xie and Dr. M. Gastegger
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