56 citations · 80 across the 9 of their papers we have counts for
3 papers · 1 filter
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…
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…
A survey of probabilistic generative frameworks for molecular simulations
Richard John, Lukas Herron, Pratyush Tiwary
Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking the…