3 papers
cs.LG2025
Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra
Ziyu Xiong, Yichi Zhang, Foyez Alauddin +4
Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natu…
cs.LG2024
Practical Bayesian Algorithm Execution via Posterior Sampling
Chu Xin Cheng, Raul Astudillo, Thomas Desautels +1
We consider Bayesian algorithm execution (BAX), a framework for efficiently selecting evaluation points of an expensive function to infer a property of interest encoded as the outp…
cs.LG2024
Preferential Multi-Objective Bayesian Optimization
Raul Astudillo, Kejun Li, Maegan Tucker +3
Preferential Bayesian optimization (PBO) is a framework for optimizing a decision-maker's latent preferences over available design choices. While preferences often involve multiple…