Philipp Renz, Sohvi Iiri Maria Luukkonen, Günter Klambauer,
"Diverse Hits in De Novo Molecule Design: Diversity-Based Comparison of Goal-Directed Generators"
, in American Chemical Society, in Journal of Chemical Information and Modeling, Vol. 64, Nummer 15, Seite(n) 5756 - 5761, 2024
Original Titel:
Diverse Hits in De Novo Molecule Design: Diversity-Based Comparison of Goal-Directed Generators
Sprache des Titels:
Englisch
Original Kurzfassung:
Since the rise of generative AI models, many goal-directed molecule generators have been proposed as tools for discovering novel drug candidates. However, molecule generators often produce highly similar molecules and tend to overemphasize conformity to an imperfect scoring function rather than capturing the true underlying properties sought. We rectify these two shortcomings by offering diversity-based evaluations using the #Circles metric and considering constraints on scoring function calls or computation time. Our findings highlight the superior performance of SMILES-based autoregressive models in generating diverse sets of desired molecules compared to graph-based models or genetic algorithms.
Forschungs-