Blind Challenges
Predicting PXR Induction - We have liftoff
Launch details for the PXR induction challenge, including the dataset, rules, and practical guidance for participants.
OpenADMET
Blind Challenges
Lessons Learned from the OpenADMET-ExpansionRx Blind Challenge: Can We Trust Zero-Shot ADMET Predictions?
Lessons and reflections from the OpenADMET-ExpansionRx blind challenge — evaluating whether zero-shot ADMET predictions can be trusted in real drug discovery settings.
Blind Challenges
Announcing the next OpenADMET Blind Challenge: Predicting PXR Induction
An introduction to the next blind challenge and why blinded datasets remain important for realistic benchmarking.
Models
A Hot, Fresh, & New Clearance Model
A look at OpenADMET's clearance modeling work and the broader challenge of generalizing across chemical space.
Data
Building the OpenADMET Data Engine
A behind-the-scenes look at the infrastructure and strategy required to generate useful ADMET datasets at scale.
Blind Challenges
Lessons Learned from the OpenADMET - ExpansionRx Blind Challenge
Authors: Maria Castellanos, Hugo MacDermott-Opeskin, Jon Ainsley, Pat Walters DOI: 10.5281/zenodo.21784567 The ExpansionRx challenge, launched on October 27, 2025, closed two weeks ago! We are extremely grateful to everyone who participated and made this incredible learning experience possible for the ML and ADMET communities. After releasing
Blind Challenges
The OpenADMET - ExpansionRx Blind Challenge has Come to an End
Authors: Maria Castellanos, Hugo MacDermott-Opeskin DOI: 10.5281/zenodo.21784497 Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties can make or break the preclinical and clinical development of small molecules. At OpenADMET we aim to address the unpredictable nature of these properties through open science, generating high-quality experimental
Models
OpenADMET's Inaugural Model Release
OpenADMET's first public model release — predictive models for key ADMET properties, built on open data and designed for the drug discovery community.
Blind Challenges
OpenADMET - ExpansionRx Blind Challenge Intermediate Leaderboard
Intermediate leaderboard release Authors: Maria Castellanos, Hugo MacDermott-Opeskin DOI: 10.5281/zenodo.21784394. Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties can make or break the preclinical and clinical development of small molecules. At OpenADMET we address the unpredictable nature of these properties through open science, generating experimental data
Models
Concerning Uncertainty
How do you know what you don't know? A deep dive into uncertainty quantification for ADMET predictions and why it matters for drug discovery decision-making.
Blind Challenges
Announcement 2: ExpansionRx - OpenADMET Blind Challenge
Authors: Hugo MacDermott-Opeskin, Maria Castellanos DOI: 10.5281/zenodo.21784247 Additional details on the coming challenge Absorption, Distribution, Metabolism, Excretion and Toxicity–ADMET–properties can make or break preclinical and clinical development of small molecules. At OpenADMET we address the unpredictable nature of these properties through open science, generating
Blind Challenges
Announcement 1: ExpansionRx-OpenADMET Blind Challenge
Authors: Hugo MacDermott-Opeskin, Maria Castellanos DOI:10.5281/zenodo.21784074 Small molecules continue to be the bricks and mortar of drug discovery globally, accounting for ~75% of FDA approvals over the last decade. Oral bioavailability, easily tunable properties, modulation of a wide range of mechanisms, and ease of manufacturing