23 citations · 23 across the 3 of their papers we have counts for
3 papers
Small molecule retrieval from tandem mass spectrometry: what are we optimizing for?
Gaetan De Waele, Marek Wydmuch, Krzysztof Dembczyński +2
One of the central challenges in the computational analysis of liquid chromatography-tandem mass spectrometry (LC-MS/MS) data is to identify the compounds underlying the output spe…
Enhancing Drug-Target Interaction Prediction through Transfer Learning from Activity Cliff Prediction Tasks
Regina Ibragimova, Dimitrios Iliadis, Willem Waegeman
Recently, machine learning (ML) has gained popularity in the early stages of drug discovery. This trend is unsurprising given the increasing volume of relevant experimental data an…
The out-of-sample : estimation and inference
Stijn Hawinkel, Willem Waegeman, Steven Maere
Out-of-sample prediction is the acid test of predictive models, yet an independent test dataset is often not available for assessment of the prediction error. For this reason, out-…