Chu Xin Cheng — accepted AI-conference papers

2025

Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra

Ziyu Xiong, Yichi Zhang, Foyez Alauddin, Chu Xin Cheng, Joon Soo An, Mohammad R. Seyedsayamdost +1

NeurIPS 2025poster

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 natural products and clinical therapeutics. Yet, interpreting NMR spectra remains a time-consuming, manual process requiring…

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2024

Practical Bayesian Algorithm Execution via Posterior Sampling

Chu Xin Cheng, Raul Astudillo, Thomas Desautels, Yisong Yue

NeurIPS 2024poster

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 output of a base algorithm. Since the base algorithm typically requires more evaluations than are feasible, it cannot be dir…

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