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cs.LG2026
BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
Jackie Rao, Ferran Gonzalez Hernandez, Leon Gerard +1
Antibody lead optimization is inherently a multi-objective challenge in drug discovery. Achieving a balance between different drug-like properties is crucial for the development of…
cs.LG2022★ 6 cited
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?
Leon Gerard, Michael Scherbela, Philipp Marquetand +1
Finding accurate solutions to the Schrödinger equation is the key unsolved challenge of computational chemistry. Given its importance for the development of new chemical compounds,…