Identification of Optimal Metal-Organic Frameworks by Machine Learning: Structure Decomposition, Feature Integration, and Predictive Modeling

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

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

Molecular fingerprint and machine learning to accelerate design of high‐performance homochiral metal–organic frameworks

(2021) Zhiwei Qiao et al.   AICHE JOURNAL

Odor prediction and aroma mixture design using machine learning model and molecular surface charge density profiles

(2021) Lei Zhang et al.   CHEMICAL ENGINEERING SCIENCE

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

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

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

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

Understanding the diversity of the metal-organic framework ecosystem

(2020) Seyed Mohamad Moosavi et al.   Nature Communications

Do New MOFs Perform Better for CO2 Capture and H2 Purification? Computational Screening of the Updated MOF Database

(2020) Gokay Avci et al.   ACS Applied Materials & Interfaces

Deep learning and knowledge-based methods for computer-aided molecular design—toward a unified approach: State-of-the-art and future directions

(2020) Abdulelah S. Alshehri et al.   COMPUTERS & CHEMICAL ENGINEERING

A Comprehensive Methodology to Screen Metal-Organic Frameworks towards Sustainable Photofixation of Nitrogen

(2020) Amro M.O. Mohamed et al.   COMPUTERS & CHEMICAL ENGINEERING

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO2/H2 Separation

(2020) Gokhan Onder Aksu et al.   Journal of Physical Chemistry C

Isotherm parameter library and evaluation software for CO2 capture adsorbents

(2020) Seongbin Ga et al.   COMPUTERS & CHEMICAL ENGINEERING

Machine Learning-Aided Computational Study of Metal–Organic Frameworks for Sour Gas Sweetening

(2020) Eun Hyun Cho et al.   Journal of Physical Chemistry C

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

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

(2019) Benjamin J. Bucior et al.   CRYSTAL GROWTH & DESIGN

Big Data Creates New Opportunities for Materials Research: A Review on Methods and Applications of Machine Learning for Materials Design

(2019) Teng Zhou et al.   Engineering

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

An ethane-trapping MOF PCN-250 for highly selective adsorption of ethane over ethylene

(2018) Yongwei Chen et al.   CHEMICAL ENGINEERING SCIENCE

A machine learning based computer-aided molecular design/screening methodology for fragrance molecules

(2018) Lei Zhang et al.   COMPUTERS & CHEMICAL ENGINEERING

Computer-aided discovery of a metal–organic framework with superior oxygen uptake

(2018) Peyman Z. Moghadam et al.   Nature Communications

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

Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning

(2018) Grace Anderson et al.   Journal of Physical Chemistry C

Balancing gravimetric and volumetric hydrogen density in MOFs

(2017) Alauddin Ahmed et al.   Energy & Environmental Science

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

Computational screening of MOFs for C 2 H 6 /C 2 H 4 and C 2 H 6 /CH 4 separations

(2016) Cigdem Altintas et al.   CHEMICAL ENGINEERING SCIENCE

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

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

High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature

(2016) N. Scott Bobbitt et al.   Journal of Physical Chemistry C

Pore chemistry and size control in hybrid porous materials for acetylene capture from ethylene

(2016) X. Cui et al.   SCIENCE

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

(2016) Matthew Witman et al.   Chemical Science

High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO2/N2/CH4 mixture

(2016) Zhiwei Qiao et al.   Journal of Materials Chemistry A

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

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

The materials genome in action: identifying the performance limits for methane storage

(2015) Cory M. Simon et al.   Energy & Environmental Science

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

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Efficient purification of ethene by an ethane-trapping metal-organic framework

(2015) Pei-Qin Liao et al.   Nature Communications

High Methane Storage Capacity in Aluminum Metal–Organic Frameworks

(2014) Felipe Gándara et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

An online parameter and property database for the TraPPE force field

(2013) Becky L. Eggimann et al.   MOLECULAR SIMULATION

Metal–organic frameworks with potential for energy-efficient adsorptive separation of light hydrocarbons

(2012) Yabing He et al.   Energy & Environmental Science

An Extended Charge Equilibration Method

(2012) Christopher E. Wilmer et al.   Journal of Physical Chemistry Letters

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

Ethane/Ethene Separation Turned on Its Head: Selective Ethane Adsorption on the Metal−Organic Framework ZIF-7 through a Gate-Opening Mechanism

(2010) Canan Gücüyener et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY