8 citations · 19 across the 10 of their papers we have counts for
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cs.LG2024★ 8 cited
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…
cs.LG2024★ 1 cited
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…
cs.LG2024★ 5 cited
Self-Improvement for Neural Combinatorial Optimization: Sample without Replacement, but Improvement
Jonathan Pirnay, Dominik G. Grimm
Current methods for end-to-end constructive neural combinatorial optimization usually train a policy using behavior cloning from expert solutions or policy gradient methods from re…