# Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction

arXiv: https://arxiv.org/abs/2502.12147 · HTML: https://mlsanity.com/paper/2502.12147/

## Key facts

- Cited by 84 papers in the map (data through 14 Oct 2026).
- Builds on 40 of its 93 references that are in the map.
- First posted on arXiv 17 Feb 2025.

## Builds on (most cited first, 30 of 40)

- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Layer Normalization](https://mlsanity.com/paper/1607.06450/) (2016)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Group Equivariant Convolutional Networks](https://mlsanity.com/paper/1602.07576/) (2016)
- [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)
- [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)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data](https://mlsanity.com/paper/1807.02547/) (2018)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [Machine Learning Force Fields](https://mlsanity.com/paper/2010.07067/) (2020)
- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [e3nn: Euclidean Neural Networks](https://mlsanity.com/paper/2207.09453/) (2022)
- [Spherical Message Passing for 3D Graph Networks](https://mlsanity.com/paper/2102.05013/) (2021)
- [Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs](https://mlsanity.com/paper/2302.03655/) (2023)
- [SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects](https://mlsanity.com/paper/2105.00304/) (2021)
- [The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials](https://mlsanity.com/paper/2205.06643/) (2022)
- [The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts](https://mlsanity.com/paper/2206.08917/) (2022)
- [Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations](https://mlsanity.com/paper/2210.07237/) (2022)
- [SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials](https://mlsanity.com/paper/2209.10702/) (2022)
- [Orb: A Fast, Scalable Neural Network Potential](https://mlsanity.com/paper/2410.22570/) (2024)
- [ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations](https://mlsanity.com/paper/2103.01436/) (2021)
- [Does equivariance matter at scale?](https://mlsanity.com/paper/2410.23179/) (2024)
- [Spherical Channels for Modeling Atomic Interactions](https://mlsanity.com/paper/2206.14331/) (2022)
- [The Importance of Being Scalable: Improving the Speed and Accuracy of Neural Network Interatomic Potentials Across Chemical Domains](https://mlsanity.com/paper/2410.24169/) (2024)

## Built on by (most cited first, 30 of 84)

- [UMA: A Family of Universal Models for Atoms](https://mlsanity.com/paper/2506.23971/) (2025)
- [Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching](https://mlsanity.com/paper/2504.11713/) (2025)
- [Adjoint Schr"odinger Bridge Sampler](https://mlsanity.com/paper/2506.22565/) (2025)
- [Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model](https://mlsanity.com/paper/2502.13449/) (2025)
- [Space Group Equivariant Crystal Diffusion](https://mlsanity.com/paper/2505.10994/) (2025)
- [PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design](https://mlsanity.com/paper/2509.07150/) (2025)
- [Universally Converging Representations of Matter Across Scientific Foundation Models](https://mlsanity.com/paper/2512.03750/) (2025)
- [Reinforcement Fine-Tuning for Materials Design](https://mlsanity.com/paper/2504.02367/) (2025)
- [HIP: Hessian Interatomic Potentials without derivatives](https://mlsanity.com/paper/2509.21624/) (2025)
- [Pushing the limits of unconstrained machine-learned interatomic potentials](https://mlsanity.com/paper/2601.16195/) (2026)
- [EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers](https://mlsanity.com/paper/2604.09130/) (2026)
- [How simple can you go? An off-the-shelf transformer approach to molecular dynamics](https://mlsanity.com/paper/2503.01431/) (2025)
- [A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials](https://mlsanity.com/paper/2507.14302/) (2025)
- [MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry](https://mlsanity.com/paper/2602.19411/) (2026)
- [A recipe for scalable attention-based MLIPs: unlocking long-range accuracy with all-to-all node attention](https://mlsanity.com/paper/2603.06567/) (2026)
- [MOFSimBench: Evaluating Universal Machine Learning Interatomic Potentials In Metal--Organic Framework Molecular Modeling](https://mlsanity.com/paper/2507.11806/) (2025)
- [The Open DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture](https://mlsanity.com/paper/2508.03162/) (2025)
- [Learning from the electronic structure of molecules across the periodic table](https://mlsanity.com/paper/2510.00224/) (2025)
- [Transformers Discover Molecular Structure Without Graph Priors](https://mlsanity.com/paper/2510.02259/) (2025)
- [MatRIS: Toward Reliable and Efficient Pretrained Machine Learning Interatomic Potentials](https://mlsanity.com/paper/2603.02002/) (2026)
- [chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations](https://mlsanity.com/paper/2506.04055/) (2025)
- [UniFFBench: Evaluating Universal Machine Learning Force Fields Against Experimental Measurements](https://mlsanity.com/paper/2508.05762/) (2025)
- [BLIPs: Bayesian Learned Interatomic Potentials](https://mlsanity.com/paper/2508.14022/) (2025)
- [Training a Foundation Model for Materials on a Budget](https://mlsanity.com/paper/2508.16067/) (2025)
- [Spectral/Spatial Tensor Atomic Cluster Expansion with Universal Embeddings in Cartesian Space](https://mlsanity.com/paper/2509.14961/) (2025)
- [PFT: Phonon Fine-tuning for Machine Learned Interatomic Potentials](https://mlsanity.com/paper/2601.07742/) (2026)
- [DistMLIP: A Distributed Inference Platform for Machine Learning Interatomic Potentials](https://mlsanity.com/paper/2506.02023/) (2025)
- [Learning Inter-Atomic Potentials without Explicit Equivariance](https://mlsanity.com/paper/2510.00027/) (2025)
- [AI-Driven Expansion and Application of the Alexandria Database](https://mlsanity.com/paper/2512.09169/) (2025)
- [Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials](https://mlsanity.com/paper/2602.22251/) (2026)

## Abstract (arXiv)

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.