Poster
in
Workshop: AI for New Drug Modalities
Generative Model for Synthesizing Ionizable Lipids: A Monte Carlo Tree Search Approach
Jingyi Zhao · Yuxuan Ou · Austin Tripp · Morteza Rasoulianboroujeni · José Miguel Hernández-Lobato
Ionizable lipids are essential in developing lipid nanoparticles (LNPs) for effective messenger RNA (mRNA) delivery. While traditional methods for designing new ionizable lipids are typically time-consuming, deep generative models have emerged as a powerful solution, significantly accelerating the molecular discovery process. However, a practical challenge arises as the molecular structures generated can often be difficult or infeasible to synthesize. This project explores Monte Carlo tree search (MCTS)-based generative models for synthesizable ionizable lipids. Leveraging a synthetically accessible lipid building block dataset and two specialized predictors to guide the search through chemical space, we introduce a policy network guided MCTS generative model capable of producing new ionizable lipids with available synthesis paths.