2 papers
cs.LG2025
Torsional-GFN: a conditional conformation generator for small molecules
Alexandra Volokhova, Léna Néhale Ezzine, Piotr GaiÅski +5
Generating stable molecular conformations is crucial in several drug discovery applications, such as estimating the binding affinity of a molecule to a target. Recently, generative…
cs.LG2024
Action abstractions for amortized sampling
Oussama Boussif, Léna Néhale Ezzine, Joseph D Viviano +6
As trajectories sampled by policies used by reinforcement learning (RL) and generative flow networks (GFlowNets) grow longer, credit assignment and exploration become more challeng…