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cs.LG2024
Uncertainty separation via ensemble quantile regression
Navid Ansari, Hans-Peter Seidel, Vahid Babaei
This paper introduces a novel and scalable framework for uncertainty estimation and separation with applications in data driven modeling in science and engineering tasks where reli…
physics.chem-ph2024
TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
Kevin Tirta Wijaya, Navid Ansari, Hans-Peter Seidel +1
Data-driven generation of molecules with desired properties, also known as inverse molecular design (IMD), has attracted significant attention in recent years. Despite the signific…