51 citations · 100 across the 15 of their papers we have counts for
22 papers · 1 filter
Torsional-GFN: a conditional conformation generator for small molecules
Alexandra Volokhova, Léna Néhale Ezzine, Piotr Gaiński +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…
Solving Bayesian inverse problems with diffusion priors and off-policy RL
Luca Scimeca, Siddarth Venkatraman, Moksh Jain +14
This paper presents a practical application of Relative Trajectory Balance (RTB), a recently introduced off-policy reinforcement learning (RL) objective that can asymptotically sol…
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
Mohit Pandey, Gopeshh Subbaraj, Artem Cherkasov +2
Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as…
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…
Improved Off-policy Reinforcement Learning in Biological Sequence Design
Hyeonah Kim, Minsu Kim, Taeyoung Yun +4
Designing biological sequences with desired properties is challenging due to vast search spaces and limited evaluation budgets. Although reinforcement learning methods use proxy mo…
Adaptive teachers for amortized samplers
Minsu Kim, Sanghyeok Choi, Taeyoung Yun +7
Amortized inference is the task of training a parametric model, such as a neural network, to approximate a distribution with a given unnormalized density where exact sampling is in…