BioinformaticsbioRxivPreprint
k-Nearest Neighbour Adaptive Sampling (kNN-AS), a Simple Tool to Efficiently Explore Conformational Space
Evianne Rovers, Anvith Thudi, Chris J. Maddison, Matthieu Schapira
The paper introduces kNN-AS, an adaptive sampling method that uses k-nearest neighbour graphs to efficiently explore conformational space, showing state-of-the-art performance on artificial and protein systems.
DOI 10.1101/2025.03.05.641673