Workshop

FEP, AI and GPU Acceleration in Drug Discovery

July 18, 2025 4:00 PM – 7:30 PM EST

Boston Marriott Cambridge, 50 Broadway, Cambridge, MA

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Schedule

Time (EST)	Session	Details
3:30 PM - 4:00 PM	Check-in & Refreshments	Arrival and informal networking
4:00 PM - 4:25 PM	Opening Keynote	Accelerating Drug Discovery: The Synergy of FEP, AI, and GPU Computing Atombeat & NVIDIA
4:25 PM - 4:50 PM	Invited Talk	AIMNet2: Foundation neural network potential for molecules and CADD-related tasks Olexander Isayev, CMU
4:50 PM - 5:00 PM	Coffee Break	Refreshments
5:00 PM - 5:25 PM	Invited Talk	Ligand-receptor interaction profile-based free energy methods Junmei Wang, University of Pittsburgh
5:25 PM - 5:50 PM	Invited Talk	Zhiyong (Sean) Xie, Xellar
5:50 PM – 6:00 PM	Coffee Break	Refreshments
6:00 PM - 6:45 PM	Panel Discussion	From Physics-Based Simulations to AI-Driven Drug Design: Where Are We Headed?
6:45 PM - 7:30 PM	Happy Hour	Networking reception

Prof. Olexander Isayev,

Professor in Interdisciplinary Science, Chemistry
CMU

Dr. Zhiyong (Sean) Xie,

VP, Head of AI & Data Science
Xellar Biosystems

Professor. Junmei Wang

Associate Professor of Pharmaceutical Science
University of Pittsburgh

Filipp Gusev,

Researcher in Bioinformatics and Computational Biology
CMU

Dr. Ming Tang

Director of Bioinformatics
AstraZeneca