Papers citing Machine Learning for Catalysis Informatics: Recent Applications and Prospects
Sustainable Batteries—Quo Vadis?
Advanced Energy Materials · 2021
Maria‐Magdalena Titirici
Read original paper ↗ ·Machine learning for perovskite materials design and discovery
npj Computational Materials · 2021
Qiuling Tao, Pengcheng Xu, Minjie Li, Wencong Lu
Read original paper ↗ ·Review on the Use of Artificial Intelligence to Predict Fire Performance of Construction Materials and Their Flame Retardancy
Molecules · 2021
Hoang T. Nguyen, Kate Thuy Quynh Nguyen, Tu C. Le, Guomin Zhang
Read original paper ↗ ·TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes
ChemRxiv · 2021
Filipe Teixeira, Edgar Silva-Santos, M. Natália D. S. Cordeiro
Read original paper ↗ ·TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes
ChemRxiv · 2021
Filipe B. Teixeira, Edgar Silva-Santos, M. Natália D. S. Cordeiro
Read original paper ↗ ·Machine Learning‐Aided Crystal Facet Rational Design with Ionic Liquid Controllable Synthesis
Small · 2021
Fuming Lai, Zhehao Sun, Sandra Elizabeth Saji, Yichuan He, Xue‐Feng Yu, Haitao Zhao, Haibo Guo, Zongyou Yin
Read original paper ↗ ·Understanding electrified interfaces
Nature Reviews Materials · 2021
Stephan N. Steinmann, Zhi Wei Seh
Read original paper ↗ ·A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts
ChemCatChem · 2021
Christoph Wulf, Matthias Beller, Thomas Boenisch, Olaf Deutschmann, Schirin Hanf, Norbert Kockmann, Ralph Kraehnert, Mehtap Oezaslan, Stefan Palkovits, Sonja Schimmler, Stephan A. Schunk, Kurt Wagemann, David Linke
Read original paper ↗ ·Transfer learning for solvation free energies: From quantum chemistry to experiments
Chemical Engineering Journal · 2021
Florence H. Vermeire, William H. Green
Read original paper ↗ ·Progress in Molecular Nanoarchitectonics and Materials Nanoarchitectonics
Molecules · 2021
Katsuhiko Ariga
Read original paper ↗ ·Machine Learning for Transition-Metal-Based Hydrogen Generation Electrocatalysts
ACS Catalysis · 2021
Min Wang, Hongwei Zhu
Read original paper ↗ ·A Multivariate Linear Regression Approach to Predict Ethene/1-Olefin Copolymerization Statistics Promoted by Group 4 Catalysts
ACS Catalysis · 2021
Bholanath Maity, Zhen Zhu Cao, Jugal Kumawat, V.K. Gupta, Luigi Cavallo
Read original paper ↗ ·Human-Readable SMILES: Translating Cheminformatics to Chemistry
ChemRxiv · 2021
Diego Garay Ruiz, Carles Bó, Diego Garay Ruiz
Read original paper ↗ ·Correlating Catalyst Design and Discharged Product to Reduce Overpotential in Li‐CO2 Batteries
Small · 2021
Jiantao Li, Alvin Dai, Khalil Amine, Jun Biao Lu
Read original paper ↗ ·Human-Readable SMILES: Translating Cheminformatics to Chemistry
ChemRxiv · 2021
Diego Garay Ruiz, Carles Bó
Read original paper ↗ ·Feature selection procedures for combined density functional theory—artificial neural network schemes
Physica Scripta · 2021
George Alexandru Nemneş, Nicolae Filipoiu, Valentin Sipica
Read original paper ↗ ·Catalytic Methylation of m-Xylene, Toluene, and Benzene Using CO2 and H2 over TiO2-Supported Re and Zeolite Catalysts: Machine-Learning-Assisted Catalyst Optimization
ACS Catalysis · 2021
Kah Wei Ting, Haruka Kamakura, Sharmin Sultana Poly, Motoshi Takao, S. M. A. Hakim Siddiki, Zen Maeno, Koichi Matsushita, Ken‐ichi Shimizu, Takashi Toyao
Read original paper ↗ ·A perspective on the electrocatalytic conversion of carbon dioxide to methanol with metallomacrocyclic catalysts
Journal of Energy Chemistry · 2021
Xinyan Liu, Bo‐Quan Li, Bing Ni, Lei Wang, Hong‐Jie Peng
Read original paper ↗ ·Open Catalyst 2020 (OC20) Dataset and Community Challenges
ACS Catalysis · 2021
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Rivière, Kevin Tran, Javier Heras‐Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon M. Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary W. Ulissi
Read original paper ↗ ·The Sabatier Principle in Electrocatalysis: Basics, Limitations, and Extensions
Frontiers in Energy Research · 2021
Hideshi Ooka, Jun Zh. Huang, Kai Steffen Exner
Read original paper ↗ ·Data-Driven Catalyst Optimization for Stereodivergent Asymmetric Synthesis of α-Allyl Carboxylic Acids by Iridium/boron Hybrid Catalysis
ChemRxiv · 2021
Hongyu Chen, Shigeru Yamaguchi, Yuya Morita, Hiroyasu Nakao, Xiangning Zhai, Y. Shimizu, Harunobu Mitsunuma, Motomu Kanai
Read original paper ↗ ·Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem
International Journal of Molecular Sciences · 2021
Daniel Lach, Uladzislau Zhdan, Adam Smoliński, Jarosław Polański
Read original paper ↗ ·Extraction of Catalyst Design Heuristics from Random Catalyst Dataset and their Utilization in Catalyst Development for Oxidative Coupling of Methane
ChemCatChem · 2021
Sunao Nakanowatari, Thanh Nhat Nguyen, Hiroki Chikuma, Aya Fujiwara, Kalaivani Seenivasan, Ashutosh Thakur, Lauren Takahashi, KEISUKE G. TAKAHASHI, Toshiaki Taniike
Read original paper ↗ ·Analysis of Updated Literature Data up to 2019 on the Oxidative Coupling of Methane Using an Extrapolative Machine‐Learning Method to Identify Novel Catalysts
ChemCatChem · 2021
Shinya Mine, Motoshi Takao, Taichi Yamaguchi, Takashi Toyao, Zen Maeno, S. M. A. Hakim Siddiki, Satoru Takakusagi, Ken‐ichi Shimizu, Ichigaku Takigawa
Read original paper ↗ ·Data-driven catalyst optimization for stereodivergent asymmetric synthesis of α-allyl carboxylic acids by iridium/boron hybrid catalysis
Research Square · 2021
Hongyu Chen, Shigeru Yamaguchi, Yuya Morita, Hiroyasu Nakao, Xiangning Zhai, Y. Shimizu, Harunobu Mitsunuma, Motomu Kanai
Read original paper ↗ ·Perspective on integrating machine learning into computational chemistry and materials science
The Journal of Chemical Physics · 2021
Julia Westermayr, Michael Gastegger, Kristof T. Schütt, Reinhard J. Maurer
Read original paper ↗ ·Automated Parsing of Flexible Molecular Systems using Principal Component Analysis and K-Means Clustering Techniques
Venue not supplied by source · 2021
Matthew Nwerem
Read original paper ↗ ·Dynamic Light Scattering for Studying Supported Metal Catalysts
Kinetics and Catalysis · 2021
Yu. V. Larichev
Read original paper ↗ ·Interfacial informatics
Journal of Physics Materials · 2021
Julia Melisande Theresa Agatha Fischer, Amanda J Parker, Amanda Susan Barnard
Read original paper ↗ ·DFT Applications in Selected Electrocatalytic Systems
Venue not supplied by source · 2021
Read original paper ↗ ·InVO4-based photocatalysts for energy and environmental applications
Chemical Engineering Journal · 2021
Ruijie Yang, Yuefeng Zhang, Yingying Fan, Renheng Wang, Rongshu Zhu, Yuxin Tang, Zongyou Yin, Zhiyuan Zeng
Read original paper ↗ ·Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Chemical Reviews · 2021
John A. Keith, Valentín Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus‐Robert Müller, Alexandre Tkatchenko
Read original paper ↗ ·Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods
Journal of the American Chemical Society · 2021
Yixiao Wang, Jin Qian, Zongtang Fang, M. Ross Kunz, Gregory S. Yablonsky, Alessandro Fortunelli, William A. Goddard, Rebecca Fushimi
Read original paper ↗ ·Machine learning for alloys
Nature Reviews Materials · 2021
Gus L. W. Hart, Tim Mueller, Cormac Toher, Stefano Curtarolo A
Read original paper ↗ ·Singlet Oxygen Photosensitization Using Graphene-Based Structures and Immobilized Dyes: A Review
ACS Applied Nano Materials · 2021
Mohsen Tamtaji, Abhishek Tyagi, Chae Young You, Patrick Ryan Galligan, Hongwei Liu, Zhenjing Liu, Rezvan Karimi, Yuting Cai, Alexander Perez Roxas, Hoilun Wong, Zhengtang Luo
Read original paper ↗ ·Quantum Dot Photocatalysts for Organic Transformations
The Journal of Physical Chemistry Letters · 2021
Yucheng Yuan, Na Jin, Péter Sághy, Lacie Dube, Hua Zhu, Ou Chen
Read original paper ↗ ·Machine Learning-Based Screening of Highly Stable and Active Ternary Pt Alloys for Oxygen Reduction Reaction
The Journal of Physical Chemistry C · 2021
Joohwi Lee, Ryosuke Jinnouchi
Read original paper ↗ ·Catalysis Gene Expression Profiling: Sequencing and Designing Catalysts
The Journal of Physical Chemistry Letters · 2021
KEISUKE G. TAKAHASHI, Jun Fujima, Itsuki Miyazato, Sunao Nakanowatari, Aya Fujiwara, Thanh Nhat Nguyen, Toshiaki Taniike, Lauren Takahashi
Read original paper ↗ ·Active Learning Training Strategy for Predicting O Adsorption Free Energy on Perovskite Catalysts using Inexpensive Catalyst Features
Chemistry - Methods · 2021
Shambhawi Shambhawi, Gábor Cśanyi, Alexei A. Lapkin
Read original paper ↗ ·Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context
Topics in Catalysis · 2021
Céline Chizallet
Read original paper ↗ ·Genetic Algorithms and Machine Learning for Predicting Surface Composition, Structure, and Chemistry: A Historical Perspective and Assessment
Chemistry of Materials · 2021
Josiah Roberts, Julia R. S. Bursten, Chad M. Risko
Read original paper ↗ ·Nanoarchitectonics for Hierarchical Fullerene Nanomaterials
Nanomaterials · 2021
Subrata Maji, Lok Kumar Shrestha, Katsuhiko Ariga
Read original paper ↗ ·Emerging applications of zeolites in catalysis, separation and host–guest assembly
Nature Reviews Materials · 2021
Yi Li, Jihong Yu
Read original paper ↗ ·A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes
Venue not supplied by source · 2021
Jingru Lu, Sofia Donnecke, Irina Paci, David C. Leitch
Read original paper ↗ ·Machine-Learned Decision Trees for Predicting Gold Nanorod Sizes from Spectra
The Journal of Physical Chemistry C · 2021
Katsuya Shiratori, Logan D. C. Bishop, Behnaz Ostovar, Rashad Baiyasi, Yiyu Cai, Peter J. Rossky, Christy F. Landes, Stephan Link
Read original paper ↗ ·Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts
iScience · 2021
Haoxin Mai, Tu C. Le, Takashi Hisatomi, Dehong Chen, Kazunari Domen, David Alan Winkler, Rachel A. Caruso
Read original paper ↗ ·CO2 Adsorptions on d-Block-Metal-Doped Nickel Nanoparticles: Unexpected Adsorption Configurations Predicted by Machine Intelligence
The Journal of Physical Chemistry C · 2021
Shiru Lin, Chong Teng, Junwei Lucas Bao
Read original paper ↗ ·ZnIn2S4‐Based Photocatalysts for Energy and Environmental Applications
Small Methods · 2021
Ruijie Yang, Liang Mei, Yingying Fan, Qingyong Zhang, Rongshu Zhu, Rose Amal, Zongyou Yin, Zhiyuan Zeng
Read original paper ↗ ·Extrapolative Bayesian Optimization with Gaussian Process and Neural Network Ensemble Surrogate Models
Advanced Intelligent Systems · 2021
Yee‐Fun Lim, Chee Koon Ng, U. S. Vaitesswar, Kedar Hippalgaonkar
Read original paper ↗ ·Molecular Dynamics and Machine Learning in Catalysts
Catalysts · 2021
Wenxiang Liu, Yang Zhu, Yongqiang Wu, Cen Chen, Yang Hong, Yanan Yue, Jingchao Zhang, Bo Hou
Read original paper ↗ ·