Machine learning and descriptor selection for the computational discovery of metal-organic frameworks

PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials

(2020) Yunqi Shao et al.   Journal of Chemical Information and Modeling

Topological Descriptors Help Predict Guest Adsorption in Nanoporous Materials

(2020) Aditi S. Krishnapriyan et al.   Journal of Physical Chemistry C

Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction

(2020) Sergey Gusarov et al.   Journal of Physical Chemistry C

Transfer Learning Study of Gas Adsorption in Metal–Organic Frameworks

(2020) Ruimin Ma et al.   ACS Applied Materials & Interfaces

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

(2020) Ryther Anderson et al.   CHEMISTRY OF MATERIALS

Understanding the diversity of the metal-organic framework ecosystem

(2020) Seyed Mohamad Moosavi et al.   Nature Communications

Machine learning prediction of thermal transport in porous media with physics-based descriptors

(2020) Han Wei et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

DeePore: A deep learning workflow for rapid and comprehensive characterization of porous materials

(2020) Arash Rabbani et al.   ADVANCES IN WATER RESOURCES

Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for Pre-Combustion Carbon Capture

(2019) Hana Dureckova et al.   Journal of Physical Chemistry C

Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures

(2019) Wenyuan Yang et al.   Nanomaterials

Analysis of CH4 Uptake over Metal–Organic Frameworks Using Data-Mining Tools

(2019) Zeynep Gülsoy et al.   ACS Combinatorial Science

Capturing chemical intuition in synthesis of metal-organic frameworks

(2019) Seyed Mohamad Moosavi et al.   Nature Communications

Understanding Quantitative Relationship Between Methane Storage Capacities and Characteristic Properties of Metal Organic Frameworks Based on Machine Learning

(2019) Xuanjun Wu et al.   Journal of Physical Chemistry C

Metal–Organic Frameworks as Catalysts for Organic Synthesis: A Critical Perspective

(2019) Vlad Pascanu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Robust Machine Learning Algorithm for the Prediction of Methane Adsorption in Nanoporous Materials

(2019) George S. Fanourgakis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

Combining large-scale screening and machine learning to predict the metal-organic frameworks for organosulfurs removal from high-sour natural gas

(2019) Hong Liang et al.   APL Materials

Characterization and prediction of double-layer capacitance of nanoporous carbon materials using the Quantitative nano-Structure-Property Relationship approach based on experimentally determined porosity descriptors

(2019) Maike Käärik et al.   CARBON

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

(2019) Yongchul G. Chung et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Machine Learning Prediction on Properties of Nanoporous Materials Utilizing Pore Geometry Barcodes

(2019) Xiangyu Zhang et al.   Journal of Chemical Information and Modeling

Hierarchical Bayesian estimation for adsorption isotherm parameter determination

(2019) Chunkai Shih et al.   CHEMICAL ENGINEERING SCIENCE

Machine learning and in silico discovery of metal-organic frameworks: Methanol as a working fluid in adsorption-driven heat pumps and chillers

(2019) Zenan Shi et al.   CHEMICAL ENGINEERING SCIENCE

Analysis of Self-Assembly Pathways with Unsupervised Machine Learning Algorithms

(2019) Carl S. Adorf et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

(2019) Peter G. Boyd et al.   NATURE

Single trajectory characterization via machine learning

(2019) Gorka Muñoz-Gil et al.   NEW JOURNAL OF PHYSICS

An Efficient hybrid filter-wrapper metaheuristic-based gene selection method for high dimensional datasets

(2019) Jamshid Pirgazi et al.   Scientific Reports

Predicting Effective Diffusivity of Porous Media from Images by Deep Learning

(2019) Haiyi Wu et al.   Scientific Reports

Matminer: An open source toolkit for materials data mining

(2018) Logan Ward et al.   COMPUTATIONAL MATERIALS SCIENCE

Metal-organic frameworks and their composites as efficient electrodes for supercapacitor applications

(2018) Shashank Sundriyal et al.   COORDINATION CHEMISTRY REVIEWS

Predicting ionic liquid melting points using machine learning

(2018) Vishwesh Venkatraman et al.   JOURNAL OF MOLECULAR LIQUIDS

Predicting the Band Gaps of Inorganic Solids by Machine Learning

(2018) Ya Zhuo et al.   Journal of Physical Chemistry Letters

Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database

(2018) Miguel Quirós et al.   Journal of Cheminformatics

An overview of different strategies to introduce conductivity in metal–organic frameworks and miscellaneous applications thereof

(2018) Sanjeev K. Bhardwaj et al.   Journal of Materials Chemistry A

Nanoscale metal–organic frameworks for drug delivery: a conventional platform with new promise

(2018) Lei Wang et al.   Journal of Materials Chemistry B

Role of Pore Chemistry and Topology in the CO2 Capture Capabilities of MOFs: From Molecular Simulation to Machine Learning

(2018) Ryther Anderson et al.   CHEMISTRY OF MATERIALS

Metallic Metal–Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations

(2018) Yuping He et al.   Journal of Physical Chemistry Letters

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

Metal–Organic Frameworks as Drug Delivery Platforms for Ocular Therapeutics

(2018) Jesús Gandara-Loe et al.   ACS Applied Materials & Interfaces

Eigencages: Learning a Latent Space of Porous Cage Molecules

(2018) Arni Sturluson et al.   ACS Central Science

Deep learning for computational chemistry

(2017) Garrett B. Goh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

High-Throughput Computational Screening of Metal–Organic Frameworks for Thiol Capture

(2017) Zhiwei Qiao et al.   Journal of Physical Chemistry C

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Quantifying similarity of pore-geometry in nanoporous materials

(2017) Yongjin Lee et al.   Nature Communications

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)

(2017) Maryam Pardakhti et al.   ACS Combinatorial Science

Chemically intuited, large-scale screening of MOFs by machine learning techniques

(2017) Giorgos Borboudakis et al.   npj Computational Materials

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

Exploration of porous metal–organic frameworks for gas separation and purification

(2017) Rui-Biao Lin et al.   COORDINATION CHEMISTRY REVIEWS

Computational identification of organic porous molecular crystals

(2016) Jack D. Evans et al.   CRYSTENGCOMM

Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage

(2016) Diego A. Gómez-Gualdrón et al.   Energy & Environmental Science

Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO2Working Capacity and CO2/CH4Selectivity for Methane Purification

(2016) Mohammad Zein Aghaji et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Building an Intrusion Detection System Using a Filter-Based Feature Selection Algorithm

(2016) Mohammed A. Ambusaidi et al.   IEEE TRANSACTIONS ON COMPUTERS

Bayesian Optimization in a Billion Dimensions via Random Embeddings

(2016) Ziyu Wang et al.   JOURNAL OF ARTIFICIAL INTELLIGENCE RESEARCH

Machine Learning Approach for Prediction and Search: Application to Methane Storage in a Metal–Organic Framework

(2016) Hiroshi Ohno et al.   Journal of Physical Chemistry C

Geometrical Properties Can Predict CO2 and N2 Adsorption Performance of Metal–Organic Frameworks (MOFs) at Low Pressure

(2016) Michael Fernandez et al.   ACS Combinatorial Science

Materials design by evolutionary optimization of functional groups in metal-organic frameworks

(2016) S. P. Collins et al.   Science Advances

In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm

(2016) Y. G. Chung et al.   Science Advances

Metal–organic framework materials for light-harvesting and energy transfer

(2015) Monica C. So et al.   CHEMICAL COMMUNICATIONS

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

(2015) Cory M. Simon et al.   CHEMISTRY OF MATERIALS

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

AK-fold averaging cross-validation procedure

(2015) Yoonsuh Jung et al.   JOURNAL OF NONPARAMETRIC STATISTICS

Deep learning

(2015) Yann LeCun et al.   NATURE

In silico prediction of MOFs with high deliverable capacity or internal surface area

(2015) Yi Bao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

MOFs as proton conductors – challenges and opportunities

(2014) Padmini Ramaswamy et al.   CHEMICAL SOCIETY REVIEWS

Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

(2014) Diego A. Gomez-Gualdron et al.   CHEMISTRY OF MATERIALS

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

(2014) Yi Bao et al.   Journal of Physical Chemistry C

Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture

(2014) Michael Fernandez et al.   Journal of Physical Chemistry Letters

Electrochemical preparation of metal–organic framework films for fast detection of nitro explosives

(2014) Wei-Jin Li et al.   Journal of Materials Chemistry A

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Microwave-Assisted Synthesis of HKUST-1 and Functionalized HKUST-1-@H3PW12O40: Selective Adsorption of Heavy Metal Ions in Water Analyzed with Synchrotron Radiation

(2013) Fang Zou et al.   CHEMPHYSCHEM

Hydrogen Storage in Metal-Organic Frameworks: A Review

(2013) Henrietta W. Langmi et al.   ELECTROCHIMICA ACTA

Characterization and comparison of pore landscapes in crystalline porous materials

(2013) Marielle Pinheiro et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Atomic Property Weighted Radial Distribution Functions Descriptors of Metal–Organic Frameworks for the Prediction of Gas Uptake Capacity

(2013) Michael Fernandez et al.   Journal of Physical Chemistry C

Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

(2013) Richard L. Martin et al.   Journal of Physical Chemistry C

Crystalline metal-organic frameworks (MOFs): synthesis, structure and function

(2013) Chandan Dey et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?

(2012) Omar K. Farha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MOFomics: Computational pore characterization of metal–organic frameworks

(2012) Eric L. First et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Metal-adeninate vertices for the construction of an exceptionally porous metal-organic framework

(2012) Jihyun An et al.   Nature Communications

Metal–Organic Framework Materials as Chemical Sensors

(2011) Lauren E. Kreno et al.   CHEMICAL REVIEWS

Route to a Family of Robust, Non-interpenetrated Metal-Organic Frameworks with pto-like Topology

(2011) Nicole Klein et al.   CHEMISTRY-A EUROPEAN JOURNAL

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Computational structure characterisation tools in application to ordered and disordered porous materials

(2011) Lev Sarkisov et al.   MOLECULAR SIMULATION

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

Metal−Organic Polyhedral Frameworks: High H2Adsorption Capacities and Neutron Powder Diffraction Studies

(2010) Yong Yan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities

(2010) Omar K. Farha et al.   Nature Chemistry

Ultrahigh Porosity in Metal-Organic Frameworks

(2010) H. Furukawa et al.   SCIENCE

A Porous Coordination Copolymer with over 5000 m2/g BET Surface Area

(2009) Kyoungmoo Koh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stabilization of Metal−Organic Frameworks with High Surface Areas by the Incorporation of Mesocavities with Microwindows

(2009) Dan Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis and Hydrogen Storage Properties of Be12(OH)12(1,3,5-benzenetribenzoate)4

(2009) Kenji Sumida et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Crystalline Mesoporous Coordination Copolymer with High Microporosity

(2007) Kyoungmoo Koh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION