3 papers
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…
cs.LG2026
Sample Efficient Generative Molecular Optimization with Joint Self-Improvement
Serra Korkmaz, Adam Izdebski, Jonathan Pirnay +5
Generative molecular optimization aims to design molecules with properties surpassing those of existing compounds. However, such candidates are rare and expensive to evaluate, yiel…
cs.LG2025
GraphXForm: Graph transformer for computer-aided molecular design
Jonathan Pirnay, Jan G. Rittig, Alexander B. Wolf +4
Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networ…