Atom-Level Quantum Pretraining Enhances the Spectral Perception of Molecular Graphs in Graphormer. - Alessio Fallani; José Antonio Arjona-Medina; Konstantin Chernichenko; Ramil I. Nugmanov; Jörg Kurt Wegner; Alexandre Tkatchenko (AIDD@ICANN, 2024)

ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models. - Aline Hartgers; Ramil I. Nugmanov; Kostiantyn Chernichenko; Jörg Kurt Wegner (CoRR, 2024)

Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling. - Alessio Fallani; Ramil I. Nugmanov; Jose A. Arjona-Medina; Jörg Kurt Wegner; Alexandre Tkatchenko; Kostiantyn Chernichenko (J. Cheminformatics, 2025)