Quantum Chemistry

Rowan is a comprehensive skill for computational chemistry that provides cloud-based access to quantum chemistry workflows including pKa prediction, geometry optimization, conformer searching, protein-ligand docking, and AI-powered protein cofolding. It wraps the rowan-python and stjames libraries to enable molecular property calculations without requiring local computational resources.

This skill provides comprehensive documentation and code examples for PennyLane, a quantum computing library for training quantum circuits like neural networks. It covers quantum machine learning, chemistry simulations (VQE), optimization algorithms (QAOA), and integration with classical ML frameworks like PyTorch, JAX, and TensorFlow.