3 papers
cs.LG2025
Combined Representation and Generation with Diffusive State Predictive Information Bottleneck
Richard John, Yunrui Qiu, Lukas Herron +1
Generative modeling becomes increasingly data-intensive in high-dimensional spaces. In molecular science, where data collection is expensive and important events are rare, compress…
cs.LG2025
Latent Thermodynamic Flows: Unified Representation Learning and Generative Modeling of Temperature-Dependent Behaviors from Limited Data
Yunrui Qiu, Richard John, Lukas Herron +1
Accurate characterization of the equilibrium distributions of complex molecular systems and their dependence on environmental factors such as temperature is essential for understan…
physics.bio-ph2024
Coarse-graining conformational dynamics with multi-dimensional generalized Langevin equation: how, when, and why
Pinchen Xie, Yunrui Qiu, Weinan E
A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics. C…