# PANNA 2.0: Efficient neural network interatomic potentials and new architectures

arXiv: https://arxiv.org/abs/2305.11805 · HTML: https://mlsanity.com/paper/2305.11805/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 14 of its 57 references that are in the map.
- First posted on arXiv 19 May 2023.

## Builds on (most cited first, 14 of 14)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [Distilling the Knowledge in a Neural Network](https://mlsanity.com/paper/1503.02531/) (2015)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Averaging Weights Leads to Wider Optima and Better Generalization](https://mlsanity.com/paper/1803.05407/) (2018)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
- [Machine Learning Force Fields](https://mlsanity.com/paper/2010.07067/) (2020)
- [The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials](https://mlsanity.com/paper/2205.06643/) (2022)
- [DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics](https://mlsanity.com/paper/1712.03641/) (2017)
- [Hierarchical modeling of molecular energies using a deep neural network](https://mlsanity.com/paper/1710.00017/) (2017)

## Built on by (most cited first, 1 of 1)

- [Compact Artificial Neural Network Models for Predicting Protein Residue -- RNA Base Binding](https://mlsanity.com/paper/2511.08648/) (2025)

## Abstract (arXiv)

We present the latest release of PANNA 2.0 (Properties from Artificial Neural Network Architectures), a code for the generation of neural network interatomic potentials based on local atomic descriptors and multilayer perceptrons. Built on a new back end, this new release of PANNA features improved tools for customizing and monitoring network training, better GPU support including a fast descriptor calculator, new plugins for external codes and a new architecture for the inclusion of long-range electrostatic interactions through a variational charge equilibration scheme. We present an overview of the main features of the new code, and several benchmarks comparing the accuracy of PANNA models to the state of the art, on commonly used benchmarks as well as richer datasets.