BioinformaticsbioRxivPreprint
GEMS: Enhancing Generalizable Binding Affinity Prediction by Removing Data Leakage and Integrating Language Model Embeddings into Graph Neural Networks
David Graber, Peter Stockinger, Fabian Meyer…·Rebecca Buller
The paper introduces GEMS, a graph neural network model that improves binding affinity prediction by removing data leakage and integrating language model embeddings, achieving high performance on independent test datasets.