no code implementations • 17 Aug 2023 • Lucian Chan, Marcel Verdonk, Carl Poelking
Predicting the bioactivity of a ligand is one of the hardest and most important challenges in computer-aided drug discovery.
no code implementations • 22 Apr 2022 • Lucian Chan, Rajendra Kumar, Marcel Verdonk, Carl Poelking
Generative models for structure-based molecular design hold significant promise for drug discovery, with the potential to speed up the hit-to-lead development cycle, while improving the quality of drug candidates and reducing costs.
no code implementations • 5 Jun 2019 • Jean-Francois Ton, Lucian Chan, Yee Whye Teh, Dino Sejdinovic
Current meta-learning approaches focus on learning functional representations of relationships between variables, i. e. on estimating conditional expectations in regression.
1 code implementation • NeurIPS 2019 • Ho Chung Leon Law, Peilin Zhao, Lucian Chan, Junzhou Huang, Dino Sejdinovic
Bayesian optimisation is a popular technique for hyperparameter learning but typically requires initial exploration even in cases where similar prior tasks have been solved.