# AtomSurf : Surface Representation for Learning on Protein Structures

arXiv: https://arxiv.org/abs/2309.16519 · HTML: https://mlsanity.com/paper/2309.16519/

## Key facts

- Cited by 5 papers in the map (data through 14 Oct 2026).
- Builds on 38 of its 73 references that are in the map.
- First posted on arXiv 28 Sep 2023.

## Builds on (most cited first, 30 of 38)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [Batch Normalization: Accelerating Deep Network Training by Reducing Internal Covariate Shift](https://mlsanity.com/paper/1502.03167/) (2015)
- [PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation](https://mlsanity.com/paper/1612.00593/) (2016)
- [FlashAttention: Fast and Memory-Efficient Exact Attention with IO-Awareness](https://mlsanity.com/paper/2205.14135/) (2022)
- [Fast Graph Representation Learning with PyTorch Geometric](https://mlsanity.com/paper/1903.02428/) (2019)
- [Dynamic Graph CNN for Learning on Point Clouds](https://mlsanity.com/paper/1801.07829/) (2018)
- [Group Equivariant Convolutional Networks](https://mlsanity.com/paper/1602.07576/) (2016)
- [Spectral Networks and Locally Connected Networks on Graphs](https://mlsanity.com/paper/1312.6203/) (2013)
- [Deeper Insights into Graph Convolutional Networks for Semi-Supervised Learning](https://mlsanity.com/paper/1801.07606/) (2018)
- [Geometric deep learning: going beyond Euclidean data](https://mlsanity.com/paper/1611.08097/) (2016)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks](https://mlsanity.com/paper/1810.02244/) (2018)
- [How Attentive are Graph Attention Networks?](https://mlsanity.com/paper/2105.14491/) (2021)
- [SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks](https://mlsanity.com/paper/2006.10503/) (2020)
- [Geometric deep learning on graphs and manifolds using mixture model CNNs](https://mlsanity.com/paper/1611.08402/) (2016)
- [3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data](https://mlsanity.com/paper/1807.02547/) (2018)
- [Steerable CNNs](https://mlsanity.com/paper/1612.08498/) (2016)
- [DiffusionNet: Discretization Agnostic Learning on Surfaces](https://mlsanity.com/paper/2012.00888/) (2020)
- [Protein Representation Learning by Geometric Structure Pretraining](https://mlsanity.com/paper/2203.06125/) (2022)
- [EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction](https://mlsanity.com/paper/2202.05146/) (2022)
- [ATOM3D: Tasks On Molecules in Three Dimensions](https://mlsanity.com/paper/2012.04035/) (2020)
- [ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs](https://mlsanity.com/paper/2206.08515/) (2022)
- [DPFM: Deep Partial Functional Maps](https://mlsanity.com/paper/2110.09994/) (2021)
- [Effective Rotation-invariant Point CNN with Spherical Harmonics kernels](https://mlsanity.com/paper/1906.11555/) (2019)
- [Learning Hierarchical Protein Representations via Complete 3D Graph Networks](https://mlsanity.com/paper/2207.12600/) (2022)
- [Equivariant Graph Neural Networks for 3D Macromolecular Structure](https://mlsanity.com/paper/2106.03843/) (2021)
- [Multi-Scale Representation Learning on Proteins](https://mlsanity.com/paper/2204.02337/) (2022)
- [Learning protein sequence embeddings using information from structure](https://mlsanity.com/paper/1902.08661/) (2019)
- [Structure-based drug design with geometric deep learning](https://mlsanity.com/paper/2210.11250/) (2022)

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

- [Advances in Protein Representation Learning: Methods, Applications, and Future Directions](https://mlsanity.com/paper/2503.16659/) (2025)
- [Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design](https://mlsanity.com/paper/2409.10584/) (2024)
- [EpiFormer: Learning Antigen-Antibody Interactions for Epitope Prediction via Geometric Deep Learning](https://mlsanity.com/paper/2606.04154/) (2026)
- [GDEGAN: Gaussian Dynamic Equivariant Graph Attention Network for Ligand Binding Site Prediction](https://mlsanity.com/paper/2603.19817/) (2026)
- [From Surfaces to Volumes: Registered Geometry for Protein Representation Learning](https://mlsanity.com/paper/2609.36277/) (2026)

## Abstract (arXiv)

While there has been significant progress in evaluating and comparing different representations for learning on protein data, the role of surface-based learning approaches remains not well-understood. In particular, there is a lack of direct and fair benchmark comparison between the best available surface-based learning methods against alternative representations such as graphs. Moreover, the few existing surface-based approaches either use surface information in isolation or, at best, perform global pooling between surface and graph-based architectures. In this work, we fill this gap by first adapting a state-of-the-art surface encoder for protein learning tasks. We then perform a direct and fair comparison of the resulting method against alternative approaches within the Atom3D benchmark, highlighting the limitations of pure surface-based learning. Finally, we propose an integrated approach, which allows learned feature sharing between graphs and surface representations on the level of nodes and vertices across all layers. We demonstrate that the resulting architecture achieves state-of-the-art results on all tasks in the Atom3D benchmark, while adhering to the strict benchmark protocol, as well as more broadly on binding site identification and binding pocket classification. Furthermore, we use coarsened surfaces and optimize our approach for efficiency, making our tool competitive in training and inference time with existing techniques. Code can be found online: https://github.com/Vincentx15/atomsurf