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lead optimization

2 papers

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Co-occurring keywords · papers mentioning both

drug discovery (2) multi-objective reward (1) hit identification (1) balanced vertex minimum k-cut (1) graph neural network (1) molecular property prediction (1) domain shift (1) molecular generation (1) generative flow network (1) drug design (1)

Papers

Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) AAAI 2025 Lo-Hi: Practical ML Drug Discovery Benchmark NeurIPS 2023