In 2025, PyTorch solidifies its position as the go-to framework for molecular dynamics (MD) simulations, providing unprecedented accuracy and flexibility in fields such as drug discovery, materials science, and protein folding. Researchers leverage advanced PyTorch libraries like TorchANI and TorchMD, along with cutting-edge strategies like differentiable simulations and GPU acceleration, to push the boundaries of … Continue reading Advanced PyTorch Concepts for Molecular Dynamics in 2025: Libraries, Strategies, and Innovations