3 papers
cs.LG2026
One protein is all you need
Anton Bushuiev, Roman Bushuiev, Olga Pimenova +9
Generalization beyond training data remains a central challenge in machine learning for biology. A common way to enhance generalization is self-supervised pre-training on large dat…
cs.LG2025
Generalization Beyond Benchmarks: Evaluating Learnable Protein-Ligand Scoring Functions on Unseen Targets
Jakub Kopko, David Graber, Saltuk Mustafa Eyrilmez +4
As machine learning becomes increasingly central to molecular design, it is vital to ensure the reliability of learnable protein-ligand scoring functions on novel protein targets.…
q-bio.BM2025
Learning to engineer protein flexibility
Petr Kouba, Joan Planas-Iglesias, Jiri Damborsky +3
Generative machine learning models are increasingly being used to design novel proteins for therapeutic and biotechnological applications. However, the current methods mostly focus…