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cs.LG2024
Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics
Ziyue Zou, Dedi Wang, Pratyush Tiwary
Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with m…
cs.LG2024
From latent dynamics to meaningful representations
Dedi Wang, Yihang Wang, Luke Evans +1
While representation learning has been central to the rise of machine learning and artificial intelligence, a key problem remains in making the learned representations meaningful.…