4 papers
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…
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…
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…
Take a Step and Reconsider: Sequence Decoding for Self-Improved Neural Combinatorial Optimization
Jonathan Pirnay, Dominik G. Grimm
The constructive approach within Neural Combinatorial Optimization (NCO) treats a combinatorial optimization problem as a finite Markov decision process, where solutions are built…