Machine Learning-Driven Discovery of Metal–Organic Frameworks for Efficient CO2 Capture in Humid Condition

Robust Metal–Triazolate Frameworks for CO2 Capture from Flue Gas

(2020) Zhaolin Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrophobic Metal–Organic Frameworks: Assessment, Construction, and Diverse Applications

(2020) Lin‐Hua Xie et al.   Advanced Science

The Synthesizability of Molecules Proposed by Generative Models

(2020) Wenhao Gao et al.   Journal of Chemical Information and Modeling

Optimization of Molecules via Deep Reinforcement Learning

(2019) Zhenpeng Zhou et al.   Scientific Reports

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 Enabled Tailor-Made Design of Application-Specific Metal–Organic Frameworks

(2019) Xiangyu Zhang et al.   ACS Applied Materials & Interfaces

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

(2019) Peter G. Boyd et al.   NATURE

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation

(2018) Hilal Daglar et al.   Journal of Physical Chemistry C

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Computational screening of hydrophobic metal–organic frameworks for the separation of H2S and CO2 from natural gas

(2018) Zhiwei Qiao et al.   Journal of Materials Chemistry A

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

(2018) Masato Sumita et al.   ACS Central Science

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

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

Hydrolytically stable fluorinated metal-organic frameworks for energy-efficient dehydration

(2017) Amandine Cadiau et al.   SCIENCE

ChemTS: an efficient python library for de novo molecular generation

(2017) Xiufeng Yang et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Molecular de-novo design through deep reinforcement learning

(2017) Marcus Olivecrona et al.   Journal of Cheminformatics

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Advances in high permeability polymer-based membrane materials for CO2 separations

(2016) Shaofei Wang et al.   Energy & Environmental Science

UiO-67-type Metal–Organic Frameworks with Enhanced Water Stability and Methane Adsorption Capacity

(2016) Sigurd Øien-Ødegaard et al.   INORGANIC CHEMISTRY

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals

(2016) Peyman Z. Moghadam et al.   Journal of Materials Chemistry A

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

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

Monodentate hydroxide as a super strong yet reversible active site for CO2 capture from high-humidity flue gas

(2015) Pei-Qin Liao et al.   Energy & Environmental Science

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

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

Construction and Characterization of Structure Models of Crystalline Porous Polymers

(2014) Richard Luis Martin et al.   CRYSTAL GROWTH & DESIGN

Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

(2014) Vladislav A. Blatov et al.   CRYSTAL GROWTH & DESIGN

Perspective of microporous metal–organic frameworks for CO2capture and separation

(2014) Zhangjing Zhang et al.   Energy & Environmental Science

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

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

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

(2014) Richard L. Martin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

A Survey of Monte Carlo Tree Search Methods

(2012) Cameron B. Browne et al.   IEEE Transactions on Computational Intelligence and AI in Games

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks

(2011) Jian-Rong Li et al.   COORDINATION CHEMISTRY REVIEWS

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

(2011) Richard Luis Martin et al.   Journal of Chemical Information and Modeling

Large-scale screening of hypothetical metal–organic frameworks

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

Enhancing the stability of metal–organic frameworks in humid air by incorporating water repellent functional groups

(2010) Tianjiao Wu et al.   CHEMICAL COMMUNICATIONS

Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?

(2010) Seda Keskin et al.   ChemSusChem

CO2 capture by solid adsorbents and their applications: current status and new trends

(2010) Qiang Wang et al.   Energy & Environmental Science

Moisture-Resistant and Superhydrophobic Metal−Organic Frameworks Obtained via Postsynthetic Modification

(2010) Joseph G. Nguyen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Membrane technologies for CO2 separation

(2009) A. Brunetti et al.   JOURNAL OF MEMBRANE SCIENCE

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics