7 papers
Synthesizable Molecular Generation via Soft-constrained GFlowNets with Rich Chemical Priors
Hyeonah Kim, Minsu Kim, Celine Roget +5
The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in pract…
Test-Time Search in Neural Graph Coarsening Procedures for the Capacitated Vehicle Routing Problem
Yoonju Sim, Hyeonah Kim, Changhyun Kwon
The identification of valid inequalities, such as the rounded capacity inequalities (RCIs), is a key component of cutting plane methods for the Capacitated Vehicle Routing Problem…
RL4CO: an Extensive Reinforcement Learning for Combinatorial Optimization Benchmark
Federico Berto, Chuanbo Hua, Junyoung Park +30
Combinatorial optimization (CO) is fundamental to several real-world applications, from logistics and scheduling to hardware design and resource allocation. Deep reinforcement lear…
Neural Genetic Search in Discrete Spaces
Hyeonah Kim, Sanghyeok Choi, Jiwoo Son +2
Effective search methods are crucial for improving the performance of deep generative models at test time. In this paper, we introduce a novel test-time search method, Neural Genet…
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…
Ant Colony Sampling with GFlowNets for Combinatorial Optimization
Minsu Kim, Sanghyeok Choi, Hyeonah Kim +3
We present the Generative Flow Ant Colony Sampler (GFACS), a novel meta-heuristic method that hierarchically combines amortized inference and parallel stochastic search. Our method…