2 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…
stat.AP2025
Multi-fidelity Bayesian Optimization Framework for CFD-Based Non-Premixed Burner Design
Patrick Souza Lima, Paulo Roberto Santana dos Reis, Alex Ãlisson Bandeira Santos +2
We propose a multi-fidelity Bayesian optimization (MF-BO) framework that integrates computational fluid dynamics (CFD) evaluations with Gaussian-process surrogates to efficiently n…