MultiPUFFIN: A Multimodal Domain-Constrained Foundation Model for Molecular Property Prediction of Small Molecules 文章

arXiv:2603.00857v2 Announce Type: replace-cross Abstract: MultiPUFFIN is a domain-informed multimodal foundation model for predicting thermophysical properties of small molecules, addressing a critical gap in chemical engineering, drug discovery, and materials science. Existing molecular foundation models pretrain on millions of molecules to learn general-purpose representations, but their standard MLP output layers impose no physical constraints, vapor pressure predictions may violate monotonic temperature dependence, and viscosity curves may lack the functional form required by process simulators. Domain-informed approaches that guarantee thermodynamic consistency have remained limited to single properties and small datasets, whereas multimodal foundation models have focused on biological activity rather than thermophysical properties.