# ADMEOOD: Out-of-Distribution Benchmark for Drug Property Prediction

arXiv: https://arxiv.org/abs/2310.07253 · HTML: https://mlsanity.com/paper/2310.07253/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 15 of its 41 references that are in the map.
- First posted on arXiv 11 Oct 2023.

## Builds on (most cited first, 15 of 15)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [mixup: Beyond Empirical Risk Minimization](https://mlsanity.com/paper/1710.09412/) (2017)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Domain-Adversarial Training of Neural Networks](https://mlsanity.com/paper/1505.07818/) (2015)
- [Invariant Risk Minimization](https://mlsanity.com/paper/1907.02893/) (2019)
- [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)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Convolutional Networks on Graphs for Learning Molecular Fingerprints](https://mlsanity.com/paper/1509.09292/) (2015)
- [Adversarial Domain Adaptation with Domain Mixup](https://mlsanity.com/paper/1912.01805/) (2019)
- [GOOD: A Graph Out-of-Distribution Benchmark](https://mlsanity.com/paper/2206.08452/) (2022)
- [Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective](https://mlsanity.com/paper/1906.11081/) (2019)
- [Domain Generalization via Optimal Transport with Metric Similarity Learning](https://mlsanity.com/paper/2007.10573/) (2020)
- [Dual-view Molecule Pre-training](https://mlsanity.com/paper/2106.10234/) (2021)

## Abstract (arXiv)

Obtaining accurate and valid information for drug molecules is a crucial and challenging task. However, chemical knowledge and information have been accumulated over the past 100 years from various regions, laboratories, and experimental purposes. Little has been explored in terms of the out-of-distribution (OOD) problem with noise and inconsistency, which may lead to weak robustness and unsatisfied performance. This study proposes a novel benchmark ADMEOOD, a systematic OOD dataset curator and benchmark specifically designed for drug property prediction. ADMEOOD obtained 27 ADME (Absorption, Distribution, Metabolism, Excretion) drug properties from Chembl and relevant literature. Additionally, it includes two kinds of OOD data shifts: Noise Shift and Concept Conflict Drift (CCD). Noise Shift responds to the noise level by categorizing the environment into different confidence levels. On the other hand, CCD describes the data which has inconsistent label among the original data. Finally, it tested on a variety of domain generalization models, and the experimental results demonstrate the effectiveness of the proposed partition method in ADMEOOD: ADMEOOD demonstrates a significant difference performance between in-distribution and out-of-distribution data. Moreover, ERM (Empirical Risk Minimization) and other models exhibit distinct trends in performance across different domains and measurement types.