3 citations · 4 across the 2 of their papers we have counts for
2 papers
q-bio.QM2023★ 3 cited
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions
Lucian Chan, Marcel Verdonk, Carl Poelking
Predicting the bioactivity of a ligand is one of the hardest and most important challenges in computer-aided drug discovery. Despite years of data collection and curation efforts b…
cs.LG2021★ 1 cited
BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale
Carl Poelking, Felix A. Faber, Bingqing Cheng
We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guid…