# Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties

arXiv: https://arxiv.org/abs/2210.08047 · HTML: https://mlsanity.com/paper/2210.08047/

## Key facts

- Cited by 3 papers in the map (data through 14 Oct 2026).
- Builds on 33 of its 61 references that are in the map.
- First posted on arXiv 14 Oct 2022.

## Builds on (most cited first, 30 of 33)

- [BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding](https://mlsanity.com/paper/1810.04805/) (2018)
- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [Language Models are Few-Shot Learners](https://mlsanity.com/paper/2005.14165/) (2020)
- [An Image is Worth 16x16 Words: Transformers for Image Recognition at Scale](https://mlsanity.com/paper/2010.11929/) (2020)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [RoBERTa: A Robustly Optimized BERT Pretraining Approach](https://mlsanity.com/paper/1907.11692/) (2019)
- [A Simple Framework for Contrastive Learning of Visual Representations](https://mlsanity.com/paper/2002.05709/) (2020)
- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [Masked Autoencoders Are Scalable Vision Learners](https://mlsanity.com/paper/2111.06377/) (2021)
- [Inductive Representation Learning on Large Graphs](https://mlsanity.com/paper/1706.02216/) (2017)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Fast Graph Representation Learning with PyTorch Geometric](https://mlsanity.com/paper/1903.02428/) (2019)
- [FixMatch: Simplifying Semi-Supervised Learning with Consistency and Confidence](https://mlsanity.com/paper/2001.07685/) (2020)
- [Graph Contrastive Learning with Augmentations](https://mlsanity.com/paper/2010.13902/) (2020)
- [A Comprehensive Survey on Transfer Learning](https://mlsanity.com/paper/1911.02685/) (2019)
- [Generalized Cross Entropy Loss for Training Deep Neural Networks with Noisy Labels](https://mlsanity.com/paper/1805.07836/) (2018)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [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)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [GPT-GNN: Generative Pre-Training of Graph Neural Networks](https://mlsanity.com/paper/2006.15437/) (2020)
- [In Defense of Pseudo-Labeling: An Uncertainty-Aware Pseudo-label Selection Framework for Semi-Supervised Learning](https://mlsanity.com/paper/2101.06329/) (2021)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics](https://mlsanity.com/paper/1707.09571/) (2017)
- [Learning From Noisy Large-Scale Datasets With Minimal Supervision](https://mlsanity.com/paper/1701.01619/) (2017)
- [DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science](https://mlsanity.com/paper/2106.14232/) (2021)
- [Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties](https://mlsanity.com/paper/2009.12710/) (2020)
- [Robust Optimization for Deep Regression](https://mlsanity.com/paper/1505.06606/) (2015)

## Built on by (most cited first, 3 of 3)

- [Synthetic pre-training for neural-network interatomic potentials](https://mlsanity.com/paper/2307.15714/) (2023)
- [Understanding and Mitigating Distribution Shifts For Machine Learning Force Fields](https://mlsanity.com/paper/2503.08674/) (2025)
- [Transfer Learning for Molecular Property Predictions from Small Data Sets](https://mlsanity.com/paper/2404.13393/) (2024)

## Abstract (arXiv)

For decades, atomistic modeling has played a crucial role in predicting the behavior of materials in numerous fields ranging from nanotechnology to drug discovery. The most accurate methods in this domain are rooted in first-principles quantum mechanical calculations such as density functional theory (DFT). Because these methods have remained computationally prohibitive, practitioners have traditionally focused on defining physically motivated closed-form expressions known as empirical interatomic potentials (EIPs) that approximately model the interactions between atoms in materials. In recent years, neural network (NN)-based potentials trained on quantum mechanical (DFT-labeled) data have emerged as a more accurate alternative to conventional EIPs. However, the generalizability of these models relies heavily on the amount of labeled training data, which is often still insufficient to generate models suitable for general-purpose applications. In this paper, we propose two generic strategies that take advantage of unlabeled training instances to inject domain knowledge from conventional EIPs to NNs in order to increase their generalizability. The first strategy, based on weakly supervised learning, trains an auxiliary classifier on EIPs and selects the best-performing EIP to generate energies to supplement the ground-truth DFT energies in training the NN. The second strategy, based on transfer learning, first pretrains the NN on a large set of easily obtainable EIP energies, and then fine-tunes it on ground-truth DFT energies. Experimental results on three benchmark datasets demonstrate that the first strategy improves baseline NN performance by 5% to 51% while the second improves baseline performance by up to 55%. Combining them further boosts performance.