Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities

Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

(2022) Marcel F. Langer et al.   npj Computational Materials

Successes and challenges in using machine-learned activation energies in kinetic simulations

(2022) I. Ismail et al.   JOURNAL OF CHEMICAL PHYSICS

Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

(2022) Jan P. Unsleber et al.   Journal of Chemical Theory and Computation

Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy

(2022) Kevin A. Spiekermann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network

(2021) Weiqi Ji et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How and Why to Investigate Multicomponent Reactions Mechanisms? A Critical Review

(2021) Marcelo O. Rodrigues et al.   CHEMICAL RECORD

Simple position and orientation preconditioning scheme for minimum energy path calculations

(2021) Christopher Robertson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model

(2021) Jason Ford et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Selectivity in organocatalysis—From qualitative to quantitative predictive models

(2021) Alistair J. Sterling et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Identifying Barrierless Mechanisms for Benzene Formation in the Interstellar Medium Using Permutationally Invariant Reaction Discovery

(2021) Christopher Robertson et al.   Journal of Chemical Theory and Computation

Machine learning prediction of activation energy in cubic Li-argyrodites with hierarchically encoding crystal structure-based (HECS) descriptors

(2021) Qian Zhao et al.   Science Bulletin

Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space

(2021) Stefan Heinen et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

(2021) R. Chantreau Majerus et al.   JOURNAL OF CHEMICAL PHYSICS

The Exploration of Chemical Reaction Networks

(2020) Jan P. Unsleber et al.   Annual Review of Physical Chemistry

Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods

(2020) Nilesh Varadan Orupattur et al.   COMPUTATIONAL MATERIALS SCIENCE

Automated in Silico Design of Homogeneous Catalysts

(2020) Marco Foscato et al.   ACS Catalysis

Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

(2020) Felix Schmalz et al.   ACS Omega

Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation

(2020) Geun Ho Gu et al.   ADVANCED MATERIALS

Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations

(2020) Yuki Mitsuta et al.   Journal of Chemical Theory and Computation

Deep Learning of Activation Energies

(2020) Colin A. Grambow et al.   Journal of Physical Chemistry Letters

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

(2020) Colin A. Grambow et al.   Scientific Data

Recent advances in knowledge discovery for heterogeneous catalysis using machine learning

(2020) M. Erdem Günay et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Interactive-quantum-chemical-descriptors enabling accurate prediction of an activation energy through machine learning

(2020) Koichiro Mikami   POLYMER

Automatic Proposal of Multi-Step Reaction Mechanisms Using a Graph-Driven Search

(2019) Idil Ismail et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction Networks and the Metric Structure of Chemical Space(s)

(2019) Dmitrij Rappoport   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting Chemical Reaction Barriers with a Machine Learning Model

(2019) Aayush R. Singh et al.   CATALYSIS LETTERS

vdW‐TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces

(2019) Sabine Kopec et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Learning Retrosynthetic Planning through Simulated Experience

(2019) John S. Schreck et al.   ACS Central Science

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

(2019) Blazej Grabowski et al.   npj Computational Materials

First-principles-based multiscale modelling of heterogeneous catalysis

(2019) Albert Bruix et al.   Nature Catalysis

Computational Discovery of the Origins of Life

(2019) Jan Meisner et al.   ACS Central Science

Synthetic organic chemistry driven by artificial intelligence

(2019) A. Filipa de Almeida et al.   Nature Reviews Chemistry

Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors

(2019) Jiayan Xu et al.   Journal of Physical Chemistry C

Unexpected quenching effect on new particle formation from the atmospheric reaction of methanol with SO3

(2019) Ling Liu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Machine Learning in Catalysis, From Proposal to Practicing

(2019) Wenhong Yang et al.   ACS Omega

Feasibility of Activation Energy Prediction of Gas-Phase Reactions by Machine Learning

(2018) Sunghwan Choi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Computational prediction of chemical reactions: current status and outlook

(2018) Ola Engkvist et al.   DRUG DISCOVERY TODAY

Efficient prediction of reaction paths through molecular graph and reaction network analysis

(2018) Yeonjoon Kim et al.   Chemical Science

Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics

(2018) Pieter P. Plehiers et al.   Journal of Cheminformatics

Microkinetic modeling in homogeneous catalysis

(2018) Maria Besora et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

(2018) Aurelio Rodríguez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics

(2018) Murat Keçeli et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

The Rise of Catalyst Informatics: Towards Catalyst Genomics

(2018) Keisuke Takahashi et al.   ChemCatChem

Mechanism Deduction from Noisy Chemical Reaction Networks

(2018) Jonny Proppe et al.   Journal of Chemical Theory and Computation

Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning

(2018) Keisuke Takahashi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exploration of Reaction Pathways and Chemical Transformation Networks

(2018) Gregor N. Simm et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of combustion activation energy of NaOH/KOH catalyzed straw pyrolytic carbon based on machine learning

(2018) Wen Jiang et al.   RENEWABLE ENERGY

Context-Driven Exploration of Complex Chemical Reaction Networks

(2017) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis

(2017) C. Franklin Goldsmith et al.   Journal of Physical Chemistry C

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis

(2017) J. A. Varela et al.   Chemical Science

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

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

Methods for exploring reaction space in molecular systems

(2017) Amanda L. Dewyer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computational Catalysis Using the Artificial Force Induced Reaction Method

(2016) W. M. C. Sameera et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

An automated nudged elastic band method

(2016) Esben L. Kolsbjerg et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling

(2016) Scott Habershon   Journal of Chemical Theory and Computation

Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide

(2016) Caleb A. Class et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pot economy and one-pot synthesis

(2016) Yujiro Hayashi   Chemical Science

Neural Networks for the Prediction of Organic Chemistry Reactions

(2016) Jennifer N. Wei et al.   ACS Central Science

Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium

(2015) Ralf I. Kaiser et al.   Annual Review of Physical Chemistry

Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

(2015) Scott Habershon   JOURNAL OF CHEMICAL PHYSICS

Highly Active Nickel Catalysts for C–H Functionalization Identified through Analysis of Off-Cycle Intermediates

(2015) Alex J. Nett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry

(2015) Satoshi Maeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An automated transition state search using classical trajectories initialized at multiple minima

(2015) Emilio Martínez-Núñez   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios

(2015) Fabio Pietrucci et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation

(2014) Laura E. Rush et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory

(2014) Yeonjoon Kim et al.   Journal of Chemical Theory and Computation

An automated method to find transition states using chemical dynamics simulations

(2014) Emilio Martínez-Núñez   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovering chemistry with an ab initio nanoreactor

(2014) Lee-Ping Wang et al.   Nature Chemistry

Automated identification of energetically feasible mechanisms of complex reaction networks in heterogeneous catalysis: application to glycerol conversion on transition metals

(2013) Srinivas Rangarajan et al.   GREEN CHEMISTRY

Reliable Transition State Searches Integrated with the Growing String Method

(2013) Paul Zimmerman   Journal of Chemical Theory and Computation

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Three milieux for interstellar chemistry: gas, dust, and ice

(2013) Eric Herbst   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Low temperature formation of naphthalene and its role in the synthesis of PAHs (Polycyclic Aromatic Hydrocarbons) in the interstellar medium

(2011) D. S. N. Parker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cycle formation from acetylene addition on C4H3 radicals

(2010) Xavier Lories et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formation of benzene in the interstellar medium

(2010) B. M. Jones et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges

(2010) V. Wakelam et al.   SPACE SCIENCE REVIEWS

A Tutorial on Chemical Reaction Network Dynamics

(2009) David Angeli   EUROPEAN JOURNAL OF CONTROL

Scaleable catalytic asymmetric Strecker syntheses of unnatural α-amino acids

(2009) Stephan J. Zuend et al.   NATURE

Interstellar Polycyclic Aromatic Hydrocarbon Molecules

(2008) A.G.G.M. Tielens   Annual Review of Astronomy and Astrophysics

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE

Automated exploration of reaction channels

(2008) K Ohno et al.   PHYSICA SCRIPTA