Accelerating Computational Chemistry and Materials Science Research with Azure Quantum Elements

This talk introduces Azure Quantum Elements (AQE), a new system for computational chemistry and materials science that combines the power of natural language AI assistance, artificial intelligence, high-performance computing, and quantum-classical workflows to accelerate scientific discovery. Materials simulations often require screening millions of candidate molecules and performing billions of force/energy evaluations per molecule. AQE achieves scale by providing access to cloud-optimized code and state-of-the-art automation. Speedups are achieved with AI methods that replace expensive quantum chemistry calculations of simulation forces and energies with much faster AI models. AQE also provides tools to understand which chemistry and materials problems require quantum computers, and enables exploration of quantum problems on noisy small-scale quantum devices. The audience will also learn about recent uses of AQE to expand research and development capabilities in areas such as designing new chemical systems to reduce carbon emissions, accelerating drug discovery, and speeding up hydrogen fuel cell innovation.