# Learning Inter-Atomic Potentials without Explicit Equivariance

arXiv: https://arxiv.org/abs/2510.00027 · HTML: https://mlsanity.com/paper/2510.00027/

## Key facts

- Cited by 5 papers in the map (data through 14 Oct 2026).
- Builds on 40 of its 55 references that are in the map.
- First posted on arXiv 25 Sep 2025.

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

- [An Image is Worth 16x16 Words: Transformers for Image Recognition at Scale](https://mlsanity.com/paper/2010.11929/) (2020)
- [RoFormer: Enhanced Transformer with Rotary Position Embedding](https://mlsanity.com/paper/2104.09864/) (2021)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Learning to Simulate Complex Physics with Graph Networks](https://mlsanity.com/paper/2002.09405/) (2020)
- [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)
- [Grokking: Generalization Beyond Overfitting on Small Algorithmic Datasets](https://mlsanity.com/paper/2201.02177/) (2022)
- [SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks](https://mlsanity.com/paper/2006.10503/) (2020)
- [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)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [Steerable CNNs](https://mlsanity.com/paper/1612.08498/) (2016)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [Cormorant: Covariant Molecular Neural Networks](https://mlsanity.com/paper/1906.04015/) (2019)
- [Geometric and Physical Quantities Improve E(3) Equivariant Message Passing](https://mlsanity.com/paper/2110.02905/) (2021)
- [Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics](https://mlsanity.com/paper/1707.09571/) (2017)
- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials](https://mlsanity.com/paper/2202.02541/) (2022)
- [Frame Averaging for Invariant and Equivariant Network Design](https://mlsanity.com/paper/2110.03336/) (2021)
- [Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs](https://mlsanity.com/paper/2302.03655/) (2023)
- [Machine learning for molecular simulation](https://mlsanity.com/paper/1911.02792/) (2019)
- [Equivariance with Learned Canonicalization Functions](https://mlsanity.com/paper/2211.06489/) (2022)
- [Data Augmentation by Pairing Samples for Images Classification](https://mlsanity.com/paper/1801.02929/) (2018)
- [On the Expressive Power of Geometric Graph Neural Networks](https://mlsanity.com/paper/2301.09308/) (2023)
- [Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction](https://mlsanity.com/paper/2502.12147/) (2025)
- [All-atom Diffusion Transformers: Unified generative modelling of molecules and materials](https://mlsanity.com/paper/2503.03965/) (2025)
- [FAENet: Frame Averaging Equivariant GNN for Materials Modeling](https://mlsanity.com/paper/2305.05577/) (2023)
- [GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets](https://mlsanity.com/paper/2204.02782/) (2022)
- [Swallowing the Bitter Pill: Simplified Scalable Conformer Generation](https://mlsanity.com/paper/2311.17932/) (2023)

## Built on by (most cited first, 5 of 5)

- [ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs](https://mlsanity.com/paper/2509.24115/) (2025)
- [On The Finetuning of MLIPs Through the Lens of Iterated Maps With BPTT](https://mlsanity.com/paper/2512.01067/) (2025)
- [E3J: An Efficient and Open-Source Backend for Euclidean Equivariant Operations on GPU and TPU](https://mlsanity.com/paper/2609.35099/) (2026)
- [How Do Transformers Learn to Represent Symmetries?](https://mlsanity.com/paper/2610.10305/) (2026)
- [Zatom-2: Multitask Pretraining on Atomistic Data for Generative Modeling across Domains](https://mlsanity.com/paper/2610.11454/) (2026)

## Abstract (arXiv)

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through equivariant neural network architectures, a hard-wired inductive bias that can often lead to reduced flexibility, computational efficiency, and scalability. In this work, we introduce TransIP: Transformer-based Inter-Atomic Potentials, a novel training paradigm for interatomic potentials achieving symmetry compliance without explicit architectural constraints. Our approach guides a generic non-equivariant Transformer-based model to learn SO(3)-equivariance by optimizing its representations in the embedding space. Trained on the recent Open Molecules (OMol25) collection, a large and diverse molecular dataset built specifically for MLIPs and covering different types of molecules (including small organics, biomolecular fragments, and electrolyte-like species), TransIP attains comparable performance in machine-learning force fields versus state-of-the-art equivariant baselines. Further, compared to a data augmentation baseline, TransIP achieves 40% to 60% improvement in performance across varying OMol25 dataset sizes. More broadly, our work shows that learned equivariance can be a powerful and efficient alternative to equivariant or augmentation-based MLIP models. Our code is available at: https://github.com/Ahmed-A-A-Elhag/TransIP.