Deep Learning Models for Predicting Gas Adsorption Capacity of Nanomaterials

Elucidating Interactions Between SARS-CoV-2 Trimeric Spike Protein and ACE2 Using Homology Modeling and Molecular Dynamics Simulations

(2021) Sugunadevi Sakkiah et al.   Frontiers in Chemistry

Computational Screening of Trillions of Metal–Organic Frameworks for High-Performance Methane Storage

(2021) Sangwon Lee et al.   ACS Applied Materials & Interfaces

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

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

Adsorption behavior of metal-organic frameworks: From single simulation, high-throughput computational screening to machine learning

(2021) Yaling Yan et al.   COMPUTATIONAL MATERIALS SCIENCE

Programmable Materials

(2021) Xiaodong Chen et al.   ADVANCED MATERIALS

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

Large-Scale Screening and Machine Learning to Predict the Computation-Ready, Experimental Metal-Organic Frameworks for CO2 Capture from Air

(2020) Xiaomei Deng et al.   Applied Sciences-Basel

Modeling High-Pressure Methane Adsorption on Shales with a Simplified Local Density Model

(2020) Ke Hu et al.   ACS Omega

Adsorption of methane and nitrogen on Basolite MOFs: Equilibrium and kinetic studies

(2020) David Ursueguía et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

Quantitative Structure–Activity Relationship Models for Predicting Inflammatory Potential of Metal Oxide Nanoparticles

(2020) Yang Huang et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Structures of Endocrine-Disrupting Chemicals Determine Binding to and Activation of the Estrogen Receptor α and Androgen Receptor

(2020) Haoyue Tan et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

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

Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks

(2019) Alauddin Ahmed et al.   Nature Communications

Energy storage: The future enabled by nanomaterials

(2019) Ekaterina Pomerantseva et al.   SCIENCE

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

(2018) Rocío Mercado et al.   CHEMISTRY OF MATERIALS

Molecular dynamics simulations and applications in computational toxicology and nanotoxicology

(2018) Chandrabose Selvaraj et al.   FOOD AND CHEMICAL TOXICOLOGY

LSTM with sentence representations for document-level sentiment classification

(2018) Guozheng Rao et al.   NEUROCOMPUTING

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

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

Development of estrogen receptor beta binding prediction model using large sets of chemicals

(2017) Sugunadevi Sakkiah et al.   Oncotarget

Development of Decision Forest Models for Prediction of Drug-Induced Liver Injury in Humans Using A Large Set of FDA-approved Drugs

(2017) Huixiao Hong et al.   Scientific Reports

Individualized network-based drug repositioning infrastructure for precision oncology in the panomics era

(2016) Feixiong Cheng et al.   BRIEFINGS IN BIOINFORMATICS

Computational Chemistry Methods for Nanoporous Materials

(2016) Jack D. Evans et al.   CHEMISTRY OF MATERIALS

Estrogenic Activity Data Extraction and in Silico Prediction Show the Endocrine Disruption Potential of Bisphenol A Replacement Compounds

(2015) Hui Wen Ng et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Development and Validation of Decision Forest Model for Estrogen Receptor Binding Prediction of Chemicals Using Large Data Sets

(2015) Hui Wen Ng et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Competitive Coadsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2, and CH4 in M-MOF-74 (M = Mg, Co, Ni): The Role of Hydrogen Bonding

(2015) Kui Tan et al.   CHEMISTRY OF MATERIALS

MOF Crystal Chemistry Paving the Way to Gas Storage Needs: Aluminum-Based soc-MOF for CH4, O2, and CO2 Storage

(2015) Dalal Alezi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nanoparticles in medicine: Current challenges facing inorganic nanoparticle toxicity assessments and standardizations

(2015) Margarethe Hofmann-Amtenbrink et al.   Nanomedicine-Nanotechnology Biology and Medicine

Competitive molecular docking approach for predicting estrogen receptor subtype α agonists and antagonists

(2014) Hui Wen Ng et al.   BMC BIOINFORMATICS

Methane storage in metal–organic frameworks

(2014) Yabing He et al.   CHEMICAL SOCIETY REVIEWS

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

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

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

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

Terminology of metal–organic frameworks and coordination polymers (IUPAC Recommendations 2013)

(2013) Stuart R. Batten et al.   PURE AND APPLIED CHEMISTRY

EADB: An Estrogenic Activity Database for Assessing Potential Endocrine Activity

(2013) Jie Shen et al.   TOXICOLOGICAL SCIENCES

Structure–property relationships of porous materials for carbon dioxide separation and capture

(2012) Christopher E. Wilmer et al.   Energy & Environmental Science

Silver nanoparticle-based thermal interface materials with ultra-low thermal resistance for power electronics applications

(2012) Hui Yu et al.   SCRIPTA MATERIALIA

Metal–Organic Frameworks in Biomedicine

(2011) Patricia Horcajada 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