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physics.bio-ph2024
Kinetics-Optimized Enhanced Sampling Using Mean First Passage Times
Tiejun Wei, Balint Dudas, Edina Rosta
Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into…
physics.bio-ph2023★ 3 cited
Large Scale Training of Graph Neural Networks for Optimal Markov-Chain Partitioning Using the Kemeny Constant
Sam Alexander Martino, João Morado, Chenghao Li +2
Traditional clustering algorithms often struggle to capture the complex relationships within graphs and generalise to arbitrary clustering criteria. The emergence of graph neural n…