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Scientific Data|August 7, 2025
IR-NMR multimodal computational spectra dataset for 177K patent-extracted organic moleculesFederico Zipoli, Marvin Alberts, Teodoro LainoDigital Discovery|June 30, 2025
Setting new benchmarks in AI-driven infrared structure elucidationMarvin Alberts, Federico Zipoli, Teodoro LainoAnalytical Chemistry|July 16, 2025
From Spectra to Structure: AI-Powered 31P NMR InterpretationMarvin Alberts, Nina Hartrampf, Teodoro LainoCommunications Chemistry|November 16, 2024
Leveraging infrared spectroscopy for automated structure elucidationMarvin Alberts, Teodoro Laino, Alain C VaucherNature Chemistry|March 21, 2026
Amino acid composition drives aggregation during peptide synthesisBálint Tamás, Marvin Alberts, Teodoro Laino, et al.The Journal of Chemical Physics|May 6, 2006
A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silicaFederico Zipoli, Teodoro Laino, Alessandro Laio, et al.The Journal of Chemical Physics|September 14, 2013
Improved coarse-grained model for molecular-dynamics simulations of water nucleationFederico Zipoli, Teodoro Laino, Steffen Stolz, et al.Chimia|December 4, 2023
Tools for Synthesis Planning, Automation, and Analytical Data AnalysisMiruna Cretu, Marvin Alberts, Anubhab Chakraborty, et al.Nature Communications|July 19, 2020
Automated extraction of chemical synthesis actions from experimental proceduresAlain C Vaucher, Federico Zipoli, Joppe Geluykens, et al.Briefings in Bioinformatics|January 9, 2025
Integrating genetic algorithms and language models for enhanced enzyme designYves Gaetan Nana Teukam, Federico Zipoli, Teodoro Laino, et al.Pageof 7