A powerful new quantum chemistry engine, the Extreme-scale Electronic Structure System (EXESS), is set to dramatically accelerate research in fields like drug discovery and materials science. Developed by QDX, the system can perform over 1 quintillion calculations per second.
Traditionally, quantum chemistry modeling demands immense computing power, often making it faster to synthesize and test compounds physically than to perform calculations. The computational cost scales exponentially with the number of atoms, rendering large molecules like proteins computationally intractable. EXESS aims to make quantum chemistry practical by achieving unprecedented speed and scale, operating 3,000 to 4,000 times faster than existing software without requiring quantum computing hardware.
QDX achieved this speed increase through extensive software optimization, enabling parallel processing of operations that were previously sequential. Techniques like molecular fragmentation, which breaks down large problems into smaller, simultaneously computable fragments, are key to its performance. Calculations that would take a month can now be completed in approximately 12 minutes.
QDX is currently prioritizing drug discovery applications, focusing on optimizing drug-body interactions and understanding drug resistance. The company is providing free access to EXESS for approved research projects, with a limited version available to the public, encouraging broader exploration of its capabilities.