WEHI Special New Medicines & Diagnostics Seminar hosted by Professor Guillaume Lessene

Associate Professor Giuseppe M. J. Barca

University of Melbourne and Co-Founder & Head of Research QDX Technologies 

High-Performance, Quantum- and AI-Driven Drug Discovery 

L7W Seminar Room

Join via TEAMS

Including Q&A session

Scientific progress in drug discovery hinges on our ability to understand and manipulate matter at large molecular scales. However, existing computational approaches for drug discovery are often either too slow or lack the accuracy required for reliable predictions, necessitating costly and time-consuming physical experimentation. These constraints hinder innovation, prolong development cycles, and introduce limitations inherent to synthesis and observation. To overcome these challenges, we present a pioneering digital chemistry framework that integrates many-GPU high-performance computing, computational quantum chemistry, and machine learning, delivering unprecedented accuracy and scalability for drug discovery. By leveraging novel algorithms and software optimizations, we overcome the steep computational cost and efficiency limitations that have historically hindered the use of quantum chemistry at large molecular scales and useful speed. Awarded the 2024 Gordon Bell Prize, our approach enables, for the first time, quantum-level simulations of bioscale molecular systems with accuracy close to physical experimentation. Through exascale supercomputing, automated workflows, and machine learning models trained on quantum-accurate data, we streamline end-to-end simulation and design processes. These intelligent workflows reduce dependency on laboratory experiments, offering a fully automatable, cost-effective, adaptive, and highly precise solution for investigating complex molecular phenomena.  The result is a powerful technology that accelerates drug discovery, enhances molecular design, and redefines in-silico research possibilities across chemistry and biology. 

A/Prof. Giuseppe Barca’s research pioneers computational methods that integrate HPC and AI-driven quantum chemistry to accelerate in silico drug discovery, achieving predictive accuracy that rivals physical experiments. From 2018 to 2023, he led Australia’s only contribution to the US Dept. of Energy’s Exascale Computing Project. His team set four world records in quantum chemical modelling, utilizing over 37,000 GPUs, and in 2024, he was awarded the ACM Gordon Bell Prize. In 2023, he co-founded QDX Technologies, a deep-tech company advancing AI and quantum-driven drug discovery. 

All welcome!