# GeSS: Benchmarking Geometric Deep Learning under Scientific Applications with Distribution Shifts

arXiv: https://arxiv.org/abs/2310.08677 · HTML: https://mlsanity.com/paper/2310.08677/

## Key facts

- Cited by 4 papers in the map (data through 14 Oct 2026).
- Builds on 66 of its 117 references that are in the map.
- First posted on arXiv 12 Oct 2023.

## Builds on (most cited first, 30 of 66)

- [mixup: Beyond Empirical Risk Minimization](https://mlsanity.com/paper/1710.09412/) (2017)
- [Overcoming catastrophic forgetting in neural networks](https://mlsanity.com/paper/1612.00796/) (2016)
- [Domain-Adversarial Training of Neural Networks](https://mlsanity.com/paper/1505.07818/) (2015)
- [Benchmarking Neural Network Robustness to Common Corruptions and Perturbations](https://mlsanity.com/paper/1903.12261/) (2019)
- [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)
- [Invariant Risk Minimization](https://mlsanity.com/paper/1907.02893/) (2019)
- [The Many Faces of Robustness: A Critical Analysis of Out-of-Distribution Generalization](https://mlsanity.com/paper/2006.16241/) (2020)
- [Point Transformer](https://mlsanity.com/paper/2011.00931/) (2020)
- [WILDS: A Benchmark of in-the-Wild Distribution Shifts](https://mlsanity.com/paper/2012.07421/) (2020)
- [Deep CORAL: Correlation Alignment for Deep Domain Adaptation](https://mlsanity.com/paper/1607.01719/) (2016)
- [In Search of Lost Domain Generalization](https://mlsanity.com/paper/2007.01434/) (2020)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Robust fine-tuning of zero-shot models](https://mlsanity.com/paper/2109.01903/) (2021)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [Out-of-Distribution Generalization via Risk Extrapolation (REx)](https://mlsanity.com/paper/2003.00688/) (2020)
- [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)
- [Learning under Concept Drift: A Review](https://mlsanity.com/paper/2004.05785/) (2020)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Learning from Protein Structure with Geometric Vector Perceptrons](https://mlsanity.com/paper/2009.01411/) (2020)
- [DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking](https://mlsanity.com/paper/2210.01776/) (2022)
- [Environment Inference for Invariant Learning](https://mlsanity.com/paper/2010.07249/) (2020)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [Explicit Inductive Bias for Transfer Learning with Convolutional Networks](https://mlsanity.com/paper/1802.01483/) (2018)
- [Invariance Principle Meets Information Bottleneck for Out-of-Distribution Generalization](https://mlsanity.com/paper/2106.06607/) (2021)
- [Surgical Fine-Tuning Improves Adaptation to Distribution Shifts](https://mlsanity.com/paper/2210.11466/) (2022)
- [Improving Out-of-Distribution Robustness via Selective Augmentation](https://mlsanity.com/paper/2201.00299/) (2022)

## Built on by (most cited first, 4 of 4)

- [Does Invariant Graph Learning via Environment Augmentation Learn Invariance?](https://mlsanity.com/paper/2310.19035/) (2023)
- [AI Benchmark Democratization and Carpentry](https://mlsanity.com/paper/2512.11588/) (2025)
- [An MLCommons Scientific Benchmarks Ontology](https://mlsanity.com/paper/2511.05614/) (2025)
- [Autonomous Drift Learning in Data Streams: A Unified Perspective](https://mlsanity.com/paper/2605.01295/) (2026)

## Abstract (arXiv)

Geometric deep learning (GDL) has gained significant attention in scientific fields, for its proficiency in modeling data with intricate geometric structures. However, very few works have delved into its capability of tackling the distribution shift problem, a prevalent challenge in many applications. To bridge this gap, we propose GeSS, a comprehensive benchmark designed for evaluating the performance of GDL models in scientific scenarios with distribution shifts. Our evaluation datasets cover diverse scientific domains from particle physics, materials science to biochemistry, and encapsulate a broad spectrum of distribution shifts including conditional, covariate, and concept shifts. Furthermore, we study three levels of information access from the out-of-distribution (OOD) test data, including no OOD information, only unlabeled OOD data, and OOD data with a few labels. Overall, our benchmark results in 30 different experiment settings, and evaluates 3 GDL backbones and 11 learning algorithms in each setting. A thorough analysis of the evaluation results is provided, poised to illuminate insights for GDL researchers and domain practitioners who are to use GDL in their applications.