Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability

Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach

(2020) Wei Li et al.   JOURNAL OF CHEMICAL PHYSICS

Retrospective on a decade of machine learning for chemical discovery

(2020) O. Anatole von Lilienfeld et al.   Nature Communications

Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning

(2019) Frank Noé et al.   SCIENCE

Molecular Geometry Prediction using a Deep Generative Graph Neural Network

(2019) Elman Mansimov et al.   Scientific Reports

Coarse-graining auto-encoders for molecular dynamics

(2019) Wujie Wang et al.   npj Computational Materials

Optimal Mass Transport: Signal processing and machine-learning applications

(2017) Soheil Kolouri et al.   IEEE SIGNAL PROCESSING MAGAZINE

Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models

(2013) Tsjerk A. Wassenaar et al.   Journal of Chemical Theory and Computation

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back

(2012) Antonio Brasiello et al.   FARADAY DISCUSSIONS

Using sketch-map coordinates to analyze and bias molecular dynamics simulations

(2012) G. A. Tribello et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

(2011) Alpeshkumar K. Malde et al.   Journal of Chemical Theory and Computation

Simplifying the representation of complex free-energy landscapes using sketch-map

(2011) Michele Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reconstruction of atomistic details from coarse-grained structures

(2010) Andrzej J. Rzepiela et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities

(2009) Dominik Fritz et al.   MACROMOLECULES

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution

(2007) Matej Praprotnik et al.   Annual Review of Physical Chemistry