Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials
We developed the Python-based Auto3D package for generating the low-energy 3D structures using SMILES as the input.
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials
This paper presents TorchANI, a PyTorch-based program for training/inference of ANI (ANAKIN-ME) deep learning models to obtain potential energy surfaces and other physical properties of molecular systems.