Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials

Correlations from Ion Pairing and the Nernst-Einstein Equation

(2019) Arthur France-Lanord et al.   PHYSICAL REVIEW LETTERS

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

(2019) Leonid Kahle et al.   PHYSICAL REVIEW MATERIALS

Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)

(2018) João Marcelo Lamim Ribeiro et al.   JOURNAL OF CHEMICAL PHYSICS

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics

(2018) Christoph Wehmeyer et al.   JOURNAL OF CHEMICAL PHYSICS

Markov State Models: From an Art to a Science

(2018) Brooke E. Husic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Learning atoms for materials discovery

(2018) Quan Zhou et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

VAMPnets for deep learning of molecular kinetics

(2018) Andreas Mardt et al.   Nature Communications

Hierarchical visualization of materials space with graph convolutional neural networks

(2018) Tian Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Collective hydrogen-bond rearrangement dynamics in liquid water

(2018) R. Schulz et al.   JOURNAL OF CHEMICAL PHYSICS

Deep learning for universal linear embeddings of nonlinear dynamics

(2018) Bethany Lusch et al.   Nature Communications

Atomistic mechanisms of orientation and temperature dependence in gold-catalyzed silicon growth

(2017) Yanming Wang et al.   JOURNAL OF APPLIED PHYSICS

Transfer Learning from Markov Models Leads to Efficient Sampling of Related Systems

(2017) Mohammad M. Sultan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Negative Transference Numbers in Poly(ethylene oxide)-Based Electrolytes

(2017) Danielle M. Pesko et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Low Data Drug Discovery with One-Shot Learning

(2017) Han Altae-Tran et al.   ACS Central Science

Acidic Properties and Structure–Activity Correlations of Solid Acid Catalysts Revealed by Solid-State NMR Spectroscopy

(2016) Anmin Zheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Vibrational Spectroscopy and Dynamics of Water

(2016) Fivos Perakis et al.   CHEMICAL REVIEWS

Markov state model of the two-state behaviour of water

(2016) Peter Hamm   JOURNAL OF CHEMICAL PHYSICS

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structural Properties of Defects in Glassy Liquids

(2016) Ekin D. Cubuk et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unravelling Li-Ion Transport from Picoseconds to Seconds: Bulk versus Interfaces in an Argyrodite Li6PS5Cl–Li2S All-Solid-State Li-Ion Battery

(2016) Chuang Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Membrane Desalination: Where Are We, and What Can We Learn from Fundamentals?

(2016) Joseph Imbrogno et al.   Annual Review of Chemical and Biomolecular Engineering

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

(2015) John Christopher Bachman et al.   CHEMICAL REVIEWS

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Markov state models of biomolecular conformational dynamics

(2014) John D Chodera et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Polymer Electrolytes

(2013) Daniel T. Hallinan et al.   Annual Review of Materials Research

Building Markov state models with solvent dynamics

(2013) Chen Gu et al.   BMC BIOINFORMATICS

Markov Chain Models for the Stochastic Modeling of Pitting Corrosion

(2013) A. Valor et al.   MATHEMATICAL PROBLEMS IN ENGINEERING

On representing chemical environments

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

Li+Transport in Poly(Ethylene Oxide) Based Electrolytes: Neutron Scattering, Dielectric Spectroscopy, and Molecular Dynamics Simulations

(2013) Changwoo Do et al.   PHYSICAL REVIEW LETTERS

Analysis of Fluid Flows via Spectral Properties of the Koopman Operator

(2012) Igor Mezić   Annual Review of Fluid Mechanics

Water Desalination across Nanoporous Graphene

(2012) David Cohen-Tanugi et al.   NANO LETTERS

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks

(2011) Rachel B. Getman et al.   CHEMICAL REVIEWS

Challenges in the development of advanced Li-ion batteries: a review

(2011) Vinodkumar Etacheri et al.   Energy & Environmental Science

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

(2011) Fabio Pietrucci et al.   PHYSICAL REVIEW LETTERS

Review of the proton exchange membranes for fuel cell applications

(2010) S.J. Peighambardoust et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Understanding the Lithium Transport within a Rouse-Based Model for a PEO/LiTFSI Polymer Electrolyte

(2010) Diddo Diddens et al.   MACROMOLECULES

Everything you wanted to know about Markov State Models but were afraid to ask

(2010) Vijay S. Pande et al.   METHODS

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY REVIEWS

Coarse Master Equations for Peptide Folding Dynamics†

(2008) Nicolae-Viorel Buchete et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insights into Phases of Liquid Water from Study of Its Unusual Glass-Forming Properties

(2008) C. A. Angell   SCIENCE

Designing Carbon Nanotube Membranes for Efficient Water Desalination

(2007) Ben Corry   JOURNAL OF PHYSICAL CHEMISTRY B