Σας προσκαλούμε στο Σεμινάριο με θέμα: Quantum Approximate Optimization Algorithms (QAOA) for Molecular Docking: From Theory to Drug Discovery
Ομιλητής: Dr Christos Papalitsas*
Affiliation: Sr. Manager, Scientific Computing & HPC, Pfizer
την Πέμπτη 07 Μαίου, 14:00, Αίθουσα συνεδριάσεων A56
Abstract:
This presentation examines the application of variational quantum algorithms to molecular docking, a combinatorially hard problem central to structure-based drug design.
We survey the QAOA family and present results from recent paper: arXiv:2503.04239, in which molecular docking is cast as a Maximum-Weight Clique problem (MVWCP), encoded as a QUBO Hamiltonian, and solved via DC-QAOA on simulated instances of 14 and 17 qubits exceeding the previously published scale of 12 nodes.
We also discuss where hybrid quantum-classical approaches may realistically intersect with the drug discovery pipeline, with reference to existing HPC solutions.
*Christos holds a PhD in Quantum Inspired Optimization Algorithms with Postdoctoral research in Quantum Optimization. Currently is trying to advance classical HPC and Quantum Computing methods to accelerate drug discovery at Pfizer.