1 citations · 1 across the 3 of their papers we have counts for
4 papers
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…
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…
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…
Improving sample efficiency of high dimensional Bayesian optimization with MCMC
Zeji Yi, Yunyue Wei, Chu Xin Cheng +2
Sequential optimization methods are often confronted with the curse of dimensionality in high-dimensional spaces. Current approaches under the Gaussian process framework are still…