3 papers
cs.LG2026
CompleteRXN: Toward Completing Open Chemical Reaction Databases
Gabriel Vogel, Minouk Noordsij, Evgeny Pidko +1
Chemical reaction datasets such as USPTO suffer from substantial incompleteness, frequently missing byproducts, co-reactants, and stoichiometric coefficients. This limits their app…
cs.LG2025
Joint Embedding Predictive Architecture for self-supervised pretraining on polymer molecular graphs
Francesco Piccoli, Gabriel Vogel, Jana M. Weber
Recent advances in machine learning (ML) have shown promise in accelerating the discovery of polymers with desired properties by aiding in tasks such as virtual screening via prope…
cond-mat.soft2024
Inverse Design of Copolymers Including Stoichiometry and Chain Architecture
Gabriel Vogel, Jana M. Weber
The demand for innovative synthetic polymers with improved properties is high, but their structural complexity and vast design space hinder rapid discovery. Machine learning-guided…