A hybrid supercomputing workflow just simulated a protein with $12,000$ atoms at quantum-level accuracy, a $40$ fold increase over previous records.
Quantum chemistry is usually restricted to tiny molecules because the math gets too hard as they grow. This new workflow combines quantum and classical computing to shatter that barrier, allowing for the simulation of massive protein-ligand complexes. This brings us much closer to being able to test drugs on a computer with the same accuracy as a lab experiment. The system achieves coupled-cluster accuracy, which is the gold standard for chemical precision. It is a massive leap forward for the field of digital drug discovery.
Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
arXiv · 2605.01138
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a heterogeneous quantum-classical (HQC) method to simulate fragments. We sample fragment electronic configurations on two 156-qubit quantum processors (ibm$\_$cleveland, ibm$\_$kobe), using up to 94 qubits, running 9,200 circuits for over 100 hours, collecting $1