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07/23/2023
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
Coarse-grained molecular models of proteins permit access to length and ...
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08/23/2022
GANs and Closures: Micro-Macro Consistency in Multiscale Modeling
Sampling the phase space of molecular systems – and, more generally, of ...
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07/01/2020
Molecular Latent Space Simulators
Small integration time steps limit molecular dynamics (MD) simulations t...
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06/12/2019
High-resolution Markov state models for the dynamics of Trp-cage miniprotein constructed over slow folding modes identified by state-free reversible VAMPnets
State-free reversible VAMPnets (SRVs) are a neural network-based framewo...
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06/02/2019
Capabilities and Limitations of Time-lagged Autoencoders for Slow Mode Discovery in Dynamical Systems
Time-lagged autoencoders (TAEs) have been proposed as a deep learning re...
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02/09/2019
Nonlinear Discovery of Slow Molecular Modes using Hierarchical Dynamics Encoders
The success of enhanced sampling molecular simulations that accelerate a...
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12/30/2017
Molecular enhanced sampling with autoencoders: On-the-fly collective variable discovery and accelerated free energy landscape exploration
Macromolecular and biomolecular folding landscapes typically contain hig...
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06/28/2017