Batched Bayesian optimization with correlated candidate uncertainties. - Jenna C. Fromer; Runzhong Wang; Mrunali Manjrekar; Austin Tripp; José Miguel Hernández-Lobato; Connor W. Coley (CoRR, 2024)

Batched Bayesian Optimization by Maximizing the Probability of Including the Optimum. - Jenna C. Fromer; Runzhong Wang; Mrunali Manjrekar; Austin Tripp; José Miguel Hernández-Lobato; Connor W. Coley (J. Chem. Inf. Model., 2025)

DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra. - Montgomery Bohde; Mrunali Manjrekar; Runzhong Wang; Shuiwang Ji; Connor W. Coley (CoRR, 2025)

Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning. - Runzhong Wang; Rui-Xi Wang; Mrunali Manjrekar; Connor W. Coley (CoRR, 2025)