Molecular Dynamics (MD) simulations are the backbone of computational research in physics, chemistry, biology, and material science. With the need for precise, large-scale simulations of molecular interactions, optimizing performance and scalability is critical. Just-In-Time (JIT) compilation and TorchScript, originally designed for accelerating machine learning models in PyTorch, are increasingly proving their worth in the molecular … Continue reading JIT and TorchScript for Molecular Dynamics