Pesti-Gen: Unleashing a Generative Molecule Approach for Toxicity Aware Pesticide Design

TL;DR

Pesti-Gen is a novel generative model that creates pesticide molecules optimized for reduced toxicity, combining a two-stage learning process to produce environmentally safer pesticide candidates.

Contribution

It introduces a variational auto-encoder based generative approach with toxicity-aware optimization for pesticide design, addressing a gap in molecular generation.

Findings

Achieves approximately 68% structural validity in generated molecules

Effectively optimizes for livestock and aqua toxicity metrics

Provides a new framework for sustainable pesticide development

Abstract

Global climate change has reduced crop resilience and pesticide efficacy, making reliance on synthetic pesticides inevitable, even though their widespread use poses significant health and environmental risks. While these pesticides remain a key tool in pest management, previous machine-learning applications in pesticide and agriculture have focused on classification or regression, leaving the fundamental challenge of generating new molecular structures or designing novel candidates unaddressed. In this paper, we propose Pesti-Gen, a novel generative model based on variational auto-encoders, designed to create pesticide candidates with optimized properties for the first time. Specifically, Pesti-Gen leverages a two-stage learning process: an initial pre-training phase that captures a generalized chemical structure representation, followed by a fine-tuning stage that incorporates toxicity-specific information. The model simultaneously optimizes over multiple toxicity metrics, such as (1) livestock toxicity and (2) aqua toxicity to generate environmentally friendly pesticide candidates. Notably, Pesti-Gen achieves approximately 68\% structural validity in generating new molecular structures, demonstrating the model's effectiveness in producing optimized and feasible pesticide candidates, thereby providing a new way for safer and more sustainable pest management solutions.