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

Join our free BLISS AI Speaker Series Summer 2025!

We are excited to feature Dr. Yu Xie and Dr. Martin Gastegger, both Senior Researchers at Microsoft AI4Science, who will discuss "Scalable Emulation of Protein Equilibrium Ensembles with Generative Deep Learning" at H 0110 in the TU Berlin main building (Straße des 17. Juni 135, 10623 Berlin), lasting approximately 45 minutes. After the talk, seize the opportunity to connect with fellow AI enthusiasts to share ideas and questions while enjoying free drinks. Door close by 7.15pm, so please come early! Also, "attend"ing (RSVP) here on Meetup is strictly necessary to be guaranteed entry.
Please note that Meetup has recently been quite keen on promoting its Plus program. However, you are not obligated to purchase it, as both our events and the platform remain free.

Who is this event for?
This event is open to everyone interested in state-of-the-art AI research. We especially design it for students, PhD candidates, academic researchers, and industry professionals with a research focus in machine learning.

Abstract: Following the sequence and structure revolutions, predicting the dynamical mechanisms of proteins that implement biological function remains an outstanding scientific challenge. Several experimental techniques and molecular dynamics (MD) simulations can, in principle, determine conformational states, binding configurations and their probabilities, but suffer from low throughput. Here we develop a Biomolecular Emulator (BioEmu), a generative deep learning system that can generate thousands of statistically independent samples from the protein structure ensemble per hour on a single graphical processing unit. By leveraging novel training methods and vast data of protein structures, over 200 milliseconds of MD simulation, and experimental protein stabilities, BioEmu’s protein ensembles represent equilibrium in a range of challenging and practically relevant metrics. Qualitatively, BioEmu samples many functionally relevant conformational changes, ranging from formation of cryptic pockets, over unfolding of specific protein regions, to large-scale domain rearrangements. Quantitatively, BioEmu samples protein conformations with relative free energy errors around 1 kcal/mol, as validated against millisecond-timescale MD simulation and experimentally-measured protein stabilities. By simultaneously emulating structural ensembles and thermodynamic properties, BioEmu reveals mechanistic insights, such as the causes for fold destabilization of mutants, and can efficiently provide experimentally-testable hypotheses.

We are BLISS e.V., the AI organization in Berlin that connects like-minded individuals who share great interest and passion for the field of machine learning. This summer 2025, we will host an exciting speaker series on site in Berlin, featuring excellent researchers from Merantix Momentum, Meta AI, Inria, Microsoft AI4Science, Google DeepMind, and University of Oxford.
Website: https://bliss.berlin
Youtube: https://www.youtube.com/@bliss.ev.berlin

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