BLISS Speaker Series Episode #18
May
20,
2025 
18:45
- 20:45
BLISS Speaker Series Episode #18 features Dr. Yu Xie, Senior Research Scientist at Microsoft AI4Science, presenting "Scalable Emulation of Protein Equilibrium Ensembles with Generative Deep Learning." The talk introduces BioEmu, a biomolecular emulator capable of generating thousands of statistically independent protein structure samples per hour on a single GPU. Utilizing novel training techniques, extensive protein structure data, and molecular dynamics simulations exceeding 200 milliseconds, BioEmu produces equilibrium ensembles that excel in various sophisticated metrics. The system captures a broad spectrum of functionally significant conformational changes and achieves detection of protein conformations with relative free energy errors of approximately 1 kcal/mol. By mimicking structural ensembles and thermodynamic properties, BioEmu offers mechanistic insights into protein behavior and supports the generation of experimentally testable hypotheses. The event includes a 45-minute talk followed by networking opportunities with complimentary drinks.