3 papers
cs.LG2026
MultiPUFFIN: A Multimodal Domain-Constrained Foundation Model for Molecular Property Prediction of Small Molecules
Idelfonso B. R. Nogueira, Carine M. Rebello, Mumin Enis Leblebici +1
MultiPUFFIN is a domain-informed multimodal foundation model for predicting thermophysical properties of small molecules, addressing a critical gap in chemical engineering, drug di…
physics.chem-ph2025
ExPUFFIN: Thermodynamic Consistent Viscosity Prediction in an Extended Path-Unifying Feed-Forward Interfaced Network
Carine Menezes Rebello, Ulderico Di Caprio, Jenny Steen-Hansen +6
Accurate prediction of liquid viscosity is essential for process design and simulation, yet remains challenging for novel molecules. Conventional group-contribution models struggle…
math.DS2025
SINDybrid: automatic generation of hybrid models for dynamic systems
Ulderico Di Caprio, M. Enis Leblebici
Hybrid modelling enhances the accuracy and predictive capability of dynamic models by integrating first principles with data-driven methods, effectively mitigating epistemic uncert…