ChemAutoML: Open Chemistry
Project Overview
University
Year
About
ChemAutoML is an open-source platform that automates the development of machine learning models for pharmaceutical chemistry. By removing the need for coding expertise, it empowers researchers to accelerate drug discovery, including for neglected diseases. The tool generates predictive models and explainability visualisations, making results more transparent and actionable. Recent tests show its performance matches or exceeds expert-built models. With new features and upcoming publication, ChemAutoML is poised to democratize AI use in drug development worldwide
Team
João Lucas Rodrigues Constantino
Universidade de São Paulo
João Lucas Rodrigues Constantino is a PhD candidate in Computer Science and Computational Mathematics at the University of São Paulo, where he also earned his BSc in Computer Science. Initially drawn to Natural Sciences, he chose this field of study in order to explore simulations of complex systems. His research soon centered on Artificial Intelligence, particularly AutoML and XAI. Since 2023, he has contributed to AutoAI-Pandemics, a project under AI4PEP, focused on AI solutions for Global Health. In 2025, he earned an honorable mention for his thesis and third place at AI4GHI for his project on drug repurposing against Dengue.