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Simulation-guidedBeamSearch forNeuralCombinatorialOptimization

Neural Information Processing Systems

Neural approaches for combinatorial optimization (CO) equip a learning mechanism to discover powerful heuristics for solving complex real-world problems. While neural approaches capable of high-quality solutions in a single shot are emerging, state-of-the-art approaches are often unable to take full advantage of the solving time available to them. In contrast, hand-crafted heuristics perform highly effective search well and exploit the computation time given to them, but contain heuristics that are difficult to adapt to a dataset being solved.


41da609c519d77b29be442f8c1105647-Supplemental.pdf

Neural Information Processing Systems

To show that the larger library allows our model to generate more unique molecules, we provide quality scores of our model (FREED(PE)) trained with the small library and the large, unfiltered libraryinTable2andTable3. Lastly, for 5ht1b, the scaffold and the generated molecule are docked in different binding sites. Since the generated molecule of 5ht1b is twice the size of the 5ht1b scaffold, we assume that the generated molecule could not fit in the originalbindingpocket. In this experiment, we tested our model's performance on the larger action space. We constructed a fragment library of 350 fragments and a fragment library of 1k fragments and trained our model on both libraries.






DistributedDeepLearningInOpenCollaborations

Neural Information Processing Systems

Wedemonstratetheeffectiveness of our approach for SwAV and ALBERT pretraining in realisticconditions and achieve performance comparable to traditional setups at a fraction of the cost.