This repository contains reference AIMNet implementation along with some examples and menchmarks
- pytorch-1.1
- numpy
- pyyaml
- ase
- nglview (for demos)
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev Science Advances 2019: Vol. 5, no. 8, eaav6490 DOI: 10.1126/sciadv.aav6490