2 papers
cs.LG2026
Small molecule retrieval from tandem mass spectrometry: what are we optimizing for?
Gaetan De Waele, Marek Wydmuch, Krzysztof DembczyÅski +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…
q-bio.BM2024
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…