QDX has opened external access to EXESS, its GPU-accelerated quantum chemistry engine that previously achieved a record-setting exascale calculation, and will provide free academic access alongside complimentary compute credits for approved research projects.

EXESS (Extreme-scale Electronic Structure System) powered what QDX describes as the first double-precision exascale calculation for a scientific application, earning the Gordon Bell Prize for high-performance computing. According to the company, the calculation was conducted at the MP2 level of theory and was more than 1,400 times larger than the previous record in ab initio quantum mechanical simulation.

Quantum chemistry methods are widely used in drug discovery and materials science to model molecular interactions at the electronic level. However, highly accurate approaches are typically restricted to small systems due to computational constraints, forcing researchers to rely on approximations when studying larger biomolecules such as proteins.

QDX said EXESS was developed to address these scalability limitations by combining GPU-native algorithms with molecular fragmentation techniques, enabling quantum-level accuracy to be applied to larger systems, including protein active sites and complex molecular interfaces.

Giuseppe Barca, co-founder and head of research at QDX, said: “EXESS was built to make high-accuracy quantum chemistry run efficiently on GPUs and to scale across multiple GPUs when time-to-solution matters. At its core is a highly optimized, GPU-native electronic-structure engine that delivers state-of-the-art performance for conventional quantum chemistry calculations. For biomolecular systems, fragmentation provides the scientifically appropriate pathway to extend this underlying performance to biological length scales, with the GPU engine making those fragment-based calculations computationally practical without compromising accuracy.”

A limited version of EXESS is now available online, with researchers able to apply for full academic access. Approved projects will receive access to the full software platform and GPU compute time through QDX infrastructure.

Loong Wang, chief executive officer of QDX, said: “We want scientists to have both the software and the compute needed to run as many accelerated quantum chemistry calculations as possible. The more quantum chemistry calculations the world can do, the better. And we will keep working to remove as many barriers as possible.”

QDX positions the release as a step toward integrating high-fidelity quantum mechanical simulations into practical research workflows across drug discovery and the molecular sciences.