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List of works by Yi Isaac Yang

A Perspective on Deep Learning for Molecular Modeling and Simulations

scientific article published on 29 July 2020

Artificial Intelligence Enhanced Molecular Simulations

scientific article published in 2023

Combining Metadynamics and Integrated Tempering Sampling

article

Computer simulation studies of Aβ37-42 aggregation thermodynamics and kinetics in water and salt solution.

scientific article

Deep Representation Learning for Complex Free-Energy Landscapes

scientific article published on 05 September 2019

Deep learning for variational multiscale molecular modeling

scientific article published on 01 November 2020

Dual reorientation relaxation routes of water molecules in oxyanion's hydration shell: A molecular geometry perspective.

scientific article published in December 2015

Enhanced Sampling Simulation Reveals How Solvent Influences Chirogenesis of the Intra-Molecular Diels–Alder Reaction

scientific article published on 06 June 2022

Enhanced sampling in molecular dynamics

scientific article published on 01 August 2019

Folding a small protein using harmonic linear discriminant analysis

scientific article published on 01 November 2018

Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling

scientific article published on 11 May 2018

Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories

scientific article

Structural Characteristics of Homogeneous Hydrophobic Ionic Liquid-HNO3-H2O Ternary System: Experimental Studies and Molecular Dynamics Simulations

scientific article

Targeted Adversarial Learning Optimized Sampling

scientific article published on 18 September 2019

Temperature Dependence of Homogeneous Nucleation in Ice

scientific article published on 01 June 2019

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