# Autotuning T-PaiNN: Enabling Data-Efficient GNN Interatomic Potential Development via Classical-to-Quantum Transfer Learning

arXiv: https://arxiv.org/abs/2603.24752 · HTML: https://mlsanity.com/paper/2603.24752/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 12 of its 32 references that are in the map.
- First posted on arXiv 25 Mar 2026.

## Builds on (most cited first, 12 of 12)

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- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Monocular 3D Human Pose Estimation In The Wild Using Improved CNN Supervision](https://mlsanity.com/paper/1611.09813/) (2016)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [Transfer Learning for Low-Resource Neural Machine Translation](https://mlsanity.com/paper/1604.02201/) (2016)
- [A practical guide to machine learning interatomic potentials -- Status and future](https://mlsanity.com/paper/2503.09814/) (2025)
- [The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture](https://mlsanity.com/paper/2311.00341/) (2023)

## Abstract (arXiv)

Machine-learned interatomic potentials (MLIPs), particularly graph neural network (GNN)-based models, offer a promising route to achieving near-density functional theory (DFT) accuracy at significantly reduced computational cost. However, their practical deployment is often limited by the large volumes of expensive quantum mechanical training data required. In this work, we introduce a transfer learning framework, Transfer-PaiNN (T-PaiNN), that substantially improves the data efficiency of GNN-MLIPs by leveraging inexpensive classical force field data. The approach consists of pretraining a PaiNN MLIP architecture on large-scale datasets generated from classical molecular simulations, followed by fine-tuning (dubbed autotuning) using a comparatively small DFT dataset. We demonstrate the effectiveness of autotuning T-PaiNN on both gas-phase molecular systems (QM9 dataset) and condensed-phase liquid water. Across all cases, T-PaiNN significantly outperforms models trained solely on DFT data, achieving order-of-magnitude reductions in mean absolute error while accelerating training convergence. For example, using the QM9 data set, error reductions of up to 25 times are observed in low-data regimes, while liquid water simulations show improved predictions of energies, forces, and experimentally relevant properties such as density and diffusion. These gains arise from the model's ability to learn general features of the potential energy surface from extensive classical sampling, which are subsequently refined to quantum accuracy. Overall, this work establishes transfer learning from classical force fields as a practical and computationally efficient strategy for developing high-accuracy, data-efficient GNN interatomic potentials, enabling broader application of MLIPs to complex chemical systems.