Bayesian optimization for conformer generation. - Lucian Chan; Geoffrey R. Hutchison; Garrett M. Morris (J. Cheminformatics, 2019)

Noise Contrastive Meta-Learning for Conditional Density Estimation using Kernel Mean Embeddings. - Jean-Francois Ton; Lucian Chan; Yee Whye Teh; Dino Sejdinovic (AISTATS, 2021)

Understanding Ring Puckering in Small Molecules and Cyclic Peptides. - Lucian Chan; Geoffrey R. Hutchison; Garrett M. Morris (J. Chem. Inf. Model., 2021)

3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design. - Lucian Chan; Rajendra Kumar; Marcel L. Verdonk; Carl Poelking (CoRR, 2022)

A multilevel generative framework with hierarchical self-contrasting for bias control and transparency in structure-based ligand design. - Lucian Chan; Rajendra Kumar; Marcel L. Verdonk; Carl Poelking (Nat. Mac. Intell., 2022)

Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions. - Lucian Chan; Marcel L. Verdonk; Carl Poelking (CoRR, 2023)