Regensburg 2025 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 18: SYMD contributed

MM 18.11: Vortrag

Mittwoch, 19. März 2025, 13:00–13:15, H23

Freedom of design: towards in silico design of molecules with desired quantum-mechanical properties — •Leonardo Medrano Sandonas¹, Alessio Fallani², Julian Cremer³, Alexandre Tkatchenko², and Gianaurelio Cuniberti¹ — ¹TUD Dresden University of Technology, Germany. — ²University of Luxembourg, Luxembourg. — ³Pfizer Worldwide R&D, Germany.

The rational in silico design of chemical compounds requires a deep understanding of both the structure-property and property-property relationships that exist across chemical compound space (CCS), as well as efficient methodologies for defining an inverse property-to-structure mapping. In this presentation, we will discuss these relationships in the CCS sector spanned by small [Sci. Data 8, 43 (2021)] and large [Sci. Data 11, 742 (2024)] drug-like molecules, highlighting the existence of the "Freedom of design" principle [Chem. Sci. 14, 10702 (2023)]. The insights gained are subsequently leveraged to design molecules with desired properties. To this end, we first developed a variational autoencoder (VAE) approach and demonstrated that CCS can be parameterized using a finite set of quantum-mechanical (QM) properties [Nat. Commun. 15, 6061 (2024)]. We showcased the capabilities of this method by conditionally generating de novo molecular structures, interpolating transition paths for chemical reactions, and providing insightful insights into property-structure relationships. We expect our work will contribute to the development of advanced generative frameworks that enhance the in silico design and identification of molecules for specific chemical processes.

Keywords: Molecular design; Quantum mechanics; generative models; datasets; AI methods