# Predicting drug properties with parameter-free machine learning: Pareto-Optimal Embedded Modeling (POEM)

arXiv: https://arxiv.org/abs/2002.04555 · HTML: https://mlsanity.com/paper/2002.04555/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- First posted on arXiv 11 Feb 2020.

## Built on by (most cited first, 1 of 1)

- [Assigning Confidence to Molecular Property Prediction](https://mlsanity.com/paper/2102.11439/) (2021)

## Abstract (arXiv)

The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of small molecules from their molecular structure is a central problem in medicinal chemistry with great practical importance in drug discovery. Creating predictive models conventionally requires substantial trial-and-error for the selection of molecular representations, machine learning (ML) algorithms, and hyperparameter tuning. A generally applicable method that performs well on all datasets without tuning would be of great value but is currently lacking. Here, we describe Pareto-Optimal Embedded Modeling (POEM), a similarity-based method for predicting molecular properties. POEM is a non-parametric, supervised ML algorithm developed to generate reliable predictive models without need for optimization. POEMs predictive strength is obtained by combining multiple different representations of molecular structures in a context-specific manner, while maintaining low dimensionality. We benchmark POEM relative to industry-standard ML algorithms and published results across 17 classifications tasks. POEM performs well in all cases and reduces the risk of overfitting.