GEMS -- Guided Evolutionary Molecule Design for Sustainable Chemicals

Abstract

Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Computational and AI-assisted methods have been developed to aid de novo molecule design. However, data on the environmental impacts of chemical compounds are sparse, resulting in low-fidelity machine learning (ML) oracles and unreliable candidate proposals. Furthermore, many automated molecular design approaches rely on numerical scoring functions that cannot fully capture the nuanced chemical intuition of expert scientists required for real-world molecular design. Instead, we present GEMS - an interactive visual analytics tool for human-in-the-loop molecular optimization that lets domain experts directly collaborate with an evolutionary genetic algorithm. Users continuously guide the search using domain knowledge through high-level, parametric modification of the scoring function alongside direct, granular control over molecule populations. GEMS requires no programming or expertise in ML or evolutionary optimization. A usage scenario demonstrates its application in designing sustainable antioxidant alternatives, and interviews with domain scientists provide feedback on its usefulness.