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Title & Speakers	Event
Scalable Emulation of Protein Equilibrium Environments with Generative Deep Learning 2025-05-20 · 16:45 Dr. Yu Xie – Senior Researcher @ Microsoft AI4Science , Dr. Michael Gastegger – Senior Researcher @ Microsoft AI4Science 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. generative deep learning biomolecular simulation protein structure ensembles molecular dynamics (md) simulations bioemu	#18 AI Series: Microsoft AI4Science - Dr. Y. Xie and Dr. M. Gastegger

Title & Speakers

Event

Scalable Emulation of Protein Equilibrium Environments with Generative Deep Learning 2025-05-20 · 16:45

Dr. Yu Xie – Senior Researcher @ Microsoft AI4Science , Dr. Michael Gastegger – Senior Researcher @ Microsoft AI4Science

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.

generative deep learning biomolecular simulation protein structure ensembles molecular dynamics (md) simulations bioemu

#18 AI Series: Microsoft AI4Science - Dr. Y. Xie and Dr. M. Gastegger

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