3 citations · 5 across the 3 of their papers we have counts for
3 papers
Constrained Flow Optimization via Sequential Fine Tuning for Molecular Design
Sven Gutjahr, Riccardo De Santi, Luca Schaufelberger +2
Adapting generative foundation models, in particular diffusion and flow models, to optimize given reward functions (e.g., binding affinity) while satisfying constraints (e.g., mole…
DockGame: Cooperative Games for Multimeric Rigid Protein Docking
Vignesh Ram Somnath, Pier Giuseppe Sessa, Maria Rodriguez Martinez +1
Protein interactions and assembly formation are fundamental to most biological processes. Predicting the assembly structure from constituent proteins -- referred to as the protein…
Adversarial Causal Bayesian Optimization
Scott Sussex, Pier Giuseppe Sessa, Anastasiia Makarova +1
In Causal Bayesian Optimization (CBO), an agent intervenes on an unknown structural causal model to maximize a downstream reward variable. In this paper, we consider the generaliza…