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cs.LG2026
Sample Efficient Generative Molecular Optimization with Joint Self-Improvement
Serra Korkmaz, Adam Izdebski, Jonathan Pirnay +6
Generative molecular optimization aims to design molecules with properties surpassing those of existing compounds. However, evaluating candidate molecules is expensive, so sample e…
cs.LG2026
Amortized Molecular Optimization via Group Relative Policy Optimization
Muhammad bin Javaid, Hasham Hussain, Ashima Khanna +5
In structurally constrained molecular optimization, state-of-the-art methods restart an expensive oracle-driven search from scratch for every new input structure, scaling poorly to…