The field of molecular dynamics and computational chemistry has witnessed transformative advancements through machine learning. At the heart of this progress lies TorchANI, a cutting-edge PyTorch-based library that implements the ANI (Atomic Neural Network) family of potentials. Designed to provide accurate and scalable predictions of molecular properties, TorchANI empowers researchers in drug discovery, materials science, … Continue reading TorchANI and the ANI Family: Advanced Neural Network Potentials for Molecular Simulations