Prediction of the specific heat of polymers from experimental data and machine learning methods

Calculation of specific heat of polymers using molecular dynamics simulations

(2019) Rahul Bhowmik et al.   POLYMER

Catalogue of topological electronic materials

(2019) Tiantian Zhang et al.   NATURE

Design Strategy for High Performance Thermoelectric Materials: the Prediction of Electron Doped KZrCuSe3

(2019) Shiqiang Hao 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

Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions

(2018) Chiho Kim et al.   Journal of Physical Chemistry C

Designing High-Refractive Index Polymers Using Materials Informatics

(2018) Vishwesh Venkatraman et al.   Polymers

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

(2018) Runhai Ouyang et al.   PHYSICAL REVIEW MATERIALS

Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials

(2017) Austin D. Sendek et al.   Energy & Environmental Science

Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond

(2017) Arun Mannodi-Kanakkithodi et al.   Materials Today

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Polymer Informatics: Opportunities and Challenges

(2017) Debra J. Audus et al.   ACS Macro Letters

Decision tree and random forest models for outcome prediction in antibody incompatible kidney transplantation

(2017) Torgyn Shaikhina et al.   Biomedical Signal Processing and Control

TE Design Lab: A virtual laboratory for thermoelectric material design

(2016) Prashun Gorai et al.   COMPUTATIONAL MATERIALS SCIENCE

Thermal Conductivity, Heat Capacity, and Elastic Constants of Water-Soluble Polymers and Polymer Blends

(2016) Xu Xie et al.   MACROMOLECULES

The Harvard organic photovoltaic dataset

(2016) Steven A. Lopez et al.   Scientific Data

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   Scientific Reports

The AFLOW standard for high-throughput materials science calculations

(2015) Camilo E. Calderon et al.   COMPUTATIONAL MATERIALS SCIENCE

Applicability of artificial neural network and nonlinear regression to predict thermal conductivity modeling of Al2O3–water nanofluids using experimental data

(2015) Mohammad Hemmat Esfe et al.   INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER

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

(2015) Scott Kirklin et al.   npj Computational Materials

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

(2013) Johannes Hachmann et al.   Energy & Environmental Science

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Screening for high-performance piezoelectrics using high-throughput density functional theory

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermal diffusivity, thermal conductivity, and specific heat of flax fiber–HDPE biocomposites at processing temperatures

(2008) Xue Li et al.   COMPOSITES SCIENCE AND TECHNOLOGY

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

(2008) C. Ortiz et al.   COMPUTATIONAL MATERIALS SCIENCE

What is principal component analysis?

(2008) Markus Ringnér   NATURE BIOTECHNOLOGY