Discovering Catalytic Reaction Networks Using Deep Reinforcement Learning from First-Principles

Improved protein structure prediction using potentials from deep learning

(2020) Andrew W. Senior et al.   NATURE

Si-Doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures

(2020) Qi An et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic stability of active sites in hydr(oxy)oxides for the oxygen evolution reaction

(2020) Dong Young Chung et al.   Nature Energy

A Roadmap to the Ammonia Economy

(2020) Douglas R. MacFarlane et al.   Joule

Deep-neural-network solution of the electronic Schrödinger equation

(2020) Jan Hermann et al.   Nature Chemistry

Cocatalysts for Selective Photoreduction of CO2 into Solar Fuels

(2019) Xin Li et al.   CHEMICAL REVIEWS

Machine Learning for Computational Heterogeneous Catalysis

(2019) Philomena Schlexer Lamoureux et al.   ChemCatChem

Deep Learning in Chemistry

(2019) Adam C. Mater et al.   Journal of Chemical Information and Modeling

Optimization of Molecules via Deep Reinforcement Learning

(2019) Zhenpeng Zhou et al.   Scientific Reports

Prediction of Transition-State Energies of Hydrodeoxygenation Reactions on Transition-Metal Surfaces Based on Machine Learning

(2019) Kareem Abdelfatah et al.   Journal of Physical Chemistry C

Grandmaster level in StarCraft II using multi-agent reinforcement learning

(2019) Oriol Vinyals et al.   NATURE

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

(2018) Jin Qian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrathin WO3·0.33H2O Nanotubes for CO2 Photoreduction to Acetate with High Selectivity

(2018) Songmei Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Beyond fossil fuel–driven nitrogen transformations

(2018) Jingguang G. Chen et al.   SCIENCE

QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis

(2018) Qi An et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Energy and fuels from electrochemical interfaces

(2017) Vojislav R. Stamenkovic et al.   NATURE MATERIALS

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Earth-abundant catalysts for electrochemical and photoelectrochemical water splitting

(2017) Isolda Roger et al.   Nature Reviews Chemistry

Recent Advances in Electrocatalysts for Oxygen Reduction Reaction

(2016) Minhua Shao et al.   CHEMICAL REVIEWS

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

A highly active and stable IrO x /SrIrO 3 catalyst for the oxygen evolution reaction

(2016) Linsey C. Seitz et al.   SCIENCE

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Production of Hydrogen from Ethanol: Review of Reaction Mechanism and Catalyst Deactivation

(2012) Lisiane V. Mattos et al.   CHEMICAL REVIEWS

Communications: A systematic method for locating transition structures of A+B→X type reactions

(2010) Satoshi Maeda et al.   JOURNAL OF CHEMICAL PHYSICS

Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)

(2008) Gerhard Ertl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Methanol to gasoline over zeolite H-ZSM-5: Improved catalyst performance by treatment with NaOH

(2008) Morten Bjørgen et al.   APPLIED CATALYSIS A-GENERAL

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

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