The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors - Carl Poelking (2015)

Noisy, sparse, nonlinear: Navigating the Bermuda Triangle of physical inference with deep filtering. - Carl Poelking; Yehia Amar; Alexei A. Lapkin; Lucy J. Colwell (CoRR, 2019)

Investigating 3D Atomic Environments for Enhanced QSAR. - William McCorkindale; Carl Poelking; Alpha A. Lee (CoRR, 2020)

Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns. - Carl Poelking; Gianni Chessari; Christopher W. Murray; Richard J. Hall; Lucy J. Colwell; Marcel L. Verdonk (CoRR, 2022)

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)

BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale. - Carl Poelking; Felix A. Faber; Bingqing Cheng (Mach. Learn. Sci. Technol., 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)