Combining crystal graphs and domain knowledge in machine learning to predict metal-organic frameworks performance in methane adsorption

Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation

(2021) Cigdem Altintas et al.   Journal of Chemical Information and Modeling

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

(2021) Krishnendu Mukherjee et al.   MOLECULAR SIMULATION

A microporous metal–organic framework with triangular channels for C2H6/C2H4 adsorption separation

(2021) Qiang Gao et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

(2020) Ryther Anderson et al.   Journal of Chemical Theory and Computation

A Universal Machine Learning Algorithm for Large-Scale Screening of Materials

(2020) George S. Fanourgakis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals

(2020) Juhwan Noh et al.   Journal of Chemical Information and Modeling

Transfer Learning Study of Gas Adsorption in Metal–Organic Frameworks

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

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

(2020) Ali Raza et al.   Journal of Physical Chemistry C

Machine-Learning-Based Prediction of Methane Adsorption Isotherms at Varied Temperatures for Experimental Adsorbents

(2020) Seo-Yul Kim et al.   Journal of Physical Chemistry C

Understanding the diversity of the metal-organic framework ecosystem

(2020) Seyed Mohamad Moosavi et al.   Nature Communications

Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

(2019) Andrew S. Rosen et al.   ACS Catalysis

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

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

(2019) Chi Chen et al.   CHEMISTRY OF MATERIALS

Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm

(2019) Stephen Wu et al.   npj Computational Materials

Predicting Materials Properties with Little Data Using Shotgun Transfer Learning

(2019) Hironao Yamada et al.   ACS Central Science

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

Artificial Intelligence to Accelerate the Discovery of N2 Electroreduction Catalysts

(2019) Myungjoon Kim et al.   CHEMISTRY OF MATERIALS

Graph Convolutional Neural Networks as “General-Purpose” Property Predictors: The Universality and Limits of Applicability

(2019) Vadim Korolev et al.   Journal of Chemical Information and Modeling

New Model for Predicting Adsorption of Polar Molecules in Metal–Organic Frameworks with Unsaturated Metal Sites

(2018) Christopher Campbell et al.   Journal of Physical Chemistry Letters

Recent advances in gas storage and separation using metal–organic frameworks

(2018) Hao Li et al.   Materials Today

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

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

(2018) Evgenii O. Fetisov et al.   CHEMICAL COMMUNICATIONS

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

(2017) Peter G. Boyd et al.   Journal of Physical Chemistry Letters

A Metal-Organic Framework with a Pore Size/Shape Suitable for Strong Binding and Close Packing of Methane

(2016) Jiao-Min Lin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational characterization and prediction of metal–organic framework properties

(2016) François-Xavier Coudert et al.   COORDINATION CHEMISTRY REVIEWS

Review of Molecular Simulations of Methane Storage in Metal-Organic Frameworks

(2016) Seung-Joon Lee et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

(2016) Rocio Mercado et al.   Journal of Physical Chemistry C

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks

(2016) Arpan Kundu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting Methane Storage in Open-Metal-Site Metal–Organic Frameworks

(2015) Hyun Seung Koh et al.   Journal of Physical Chemistry C

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Methane storage in metal–organic frameworks

(2014) Yabing He et al.   CHEMICAL SOCIETY REVIEWS

Can Metal–Organic Frameworks Attain New DOE Targets for On-Board Methane Storage by Increasing Methane Heat of Adsorption?

(2014) Seung-Joon Lee et al.   Journal of Physical Chemistry C

Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms

(2014) A. N. Rudenko et al.   Journal of Physical Chemistry C

Methane Storage in Metal-Substituted Metal–Organic Frameworks: Thermodynamics, Usable Capacity, and the Impact of Enhanced Binding Sites

(2014) Malay Kumar Rana et al.   Journal of Physical Chemistry C

A Porous Metal–Organic Framework with Dynamic Pyrimidine Groups Exhibiting Record High Methane Storage Working Capacity

(2014) Bin Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simultaneously high gravimetric and volumetric methane uptake characteristics of the metal–organic framework NU-111

(2013) Yang Peng et al.   CHEMICAL COMMUNICATIONS

Coexistence of cages and one-dimensional channels in a porous MOF with high H2 and CH4 uptakes

(2013) Jiandong Pang et al.   CHEMICAL COMMUNICATIONS

A series of metal–organic frameworks with high methane uptake and an empirical equation for predicting methane storage capacity

(2013) Yabing He et al.   Energy & Environmental Science

Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks

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

Methane Storage in Metal–Organic Frameworks: Current Records, Surprise Findings, and Challenges

(2013) Yang Peng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

Evaluating metal–organic frameworks for natural gas storage

(2013) Jarad A. Mason et al.   Chemical Science

A highly porous metal–organic framework, constructed from a cuboctahedral super-molecular building block, with exceptionally high methane uptake

(2012) Ulrich Stoeck et al.   CHEMICAL COMMUNICATIONS

Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals

(2012) Wenliang Li et al.   Journal of Physical Chemistry C

A high connectivity metal–organic framework with exceptional hydrogen and methane uptake capacities

(2012) Demin Liu et al.   Chemical Science

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

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

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

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

Large-scale screening of hypothetical metal–organic frameworks

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

Metal-Organic Frameworks with Exceptionally High Methane Uptake: Where and How is Methane Stored?

(2010) Hui Wu et al.   CHEMISTRY-A EUROPEAN JOURNAL

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in situ neutron diffraction study

(2010) Juergen Getzschmann et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Ultrahigh Porosity in Metal-Organic Frameworks

(2010) H. Furukawa et al.   SCIENCE

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

High-Capacity Methane Storage in Metal−Organic Frameworks M2(dhtp): The Important Role of Open Metal Sites

(2009) Hui Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY