VeGA: A Versatile Generative Architecture for Bioactive Molecules across Multiple Therapeutic Targets.

ABSTRACT: In this paper, we present VeGA, a lightweight, decoder-only Transformer model for de novo molecular design. VeGA balances a streamlined architecture with robust generative performance, making it highly efficient and well-suited for resource-limited environments. Pretrained on ChEMBL, the model demonstrates strong performance against cutting-edge approaches, achieving high validity (96.6%) and novelty (93.6%), ranking among the top performers in the MOSES benchmark. The model's main strength lies in target-specific fine-tuning under challenging, data-scarce conditions. In a rigorous, leakage-safe evaluation across five pharmacological targets against state-of-the-art models (S4, R4), VeGA proved to be a powerful "explorer" that consistently generated the most novel molecules while ma

SUBMITTER: Delre P 

PROVIDER: S-EPMC12570142 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature