# Current Methods for Drug Property Prediction in the Real World

arXiv: https://arxiv.org/abs/2309.17161 · HTML: https://mlsanity.com/paper/2309.17161/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 16 of its 41 references that are in the map.
- First posted on arXiv 25 Jul 2023.

## Builds on (most cited first, 16 of 16)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [Deep Graph Infomax](https://mlsanity.com/paper/1809.10341/) (2018)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [GPyTorch: Blackbox Matrix-Matrix Gaussian Process Inference with GPU Acceleration](https://mlsanity.com/paper/1809.11165/) (2018)
- [Analyzing Learned Molecular Representations for Property Prediction](https://mlsanity.com/paper/1904.01561/) (2019)
- [ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction](https://mlsanity.com/paper/2010.09885/) (2020)
- [Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development](https://mlsanity.com/paper/2102.09548/) (2021)
- [3D Infomax improves GNNs for Molecular Property Prediction](https://mlsanity.com/paper/2110.04126/) (2021)
- [ChemBERTa-2: Towards Chemical Foundation Models](https://mlsanity.com/paper/2209.01712/) (2022)
- [Does GNN Pretraining Help Molecular Representation?](https://mlsanity.com/paper/2207.06010/) (2022)
- [Learning Graph-Level Representation for Drug Discovery](https://mlsanity.com/paper/1709.03741/) (2017)
- [GAUCHE: A Library for Gaussian Processes in Chemistry](https://mlsanity.com/paper/2212.04450/) (2022)
- [Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning](https://mlsanity.com/paper/1902.00925/) (2019)
- [Accurate ADMET Prediction with XGBoost](https://mlsanity.com/paper/2204.07532/) (2022)

## Abstract (arXiv)

Predicting drug properties is key in drug discovery to enable de-risking of assets before expensive clinical trials, and to find highly active compounds faster. Interest from the Machine Learning community has led to the release of a variety of benchmark datasets and proposed methods. However, it remains unclear for practitioners which method or approach is most suitable, as different papers benchmark on different datasets and methods, leading to varying conclusions that are not easily compared. Our large-scale empirical study links together numerous earlier works on different datasets and methods; thus offering a comprehensive overview of the existing property classes, datasets, and their interactions with different methods. We emphasise the importance of uncertainty quantification and the time and therefore cost of applying these methods in the drug development decision-making cycle. We discover that the best method depends on the dataset, and that engineered features with classical ML methods often outperform deep learning. Specifically, QSAR datasets are typically best analysed with classical methods such as Gaussian Processes while ADMET datasets are sometimes better described by Trees or Deep Learning methods such as Graph Neural Networks or language models. Our work highlights that practitioners do not yet have a straightforward, black-box procedure to rely on, and sets the precedent for creating practitioner-relevant benchmarks. Deep learning approaches must be proven on these benchmarks to become the practical method of choice in drug property prediction.