Graph Convolutional Neural Networks for Polymers Property Prediction

The harvard clean energy project: large-scale computational screening and design of organic photovoltaics on the world community grid

Johannes Hachmann, Roberto Olivares-Amaya, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S Sánchez-Carrera, Aryeh Gold-Parker, Leslie Vogt, Anna M Brockway, and Alán Aspuru-Guzik · 2011

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Complex polymer architectures via raft polymerization: From fundamental process to extending the scope using click chemistry and nature’s building blocks

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Structure—Property Relationships in Polymers

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Machine learning strategy for accelerated design of polymer dielectrics

Arun Mannodi-Kanakkithodi, Ghanshyam Pilania, Tran Doan Huan, Turab Lookman, and Rampi Ramprasad · 2016

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A polymer dataset for accelerated property prediction and design

Tran Doan Huan, Arun Mannodi-Kanakkithodi, Chiho Kim, Vinit Sharma, Ghanshyam Pilania, and Rampi Ramprasad · 2016

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Critical assessment of regression-based machine learning methods for polymer dielectrics

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Mining Materials Design Rules from Data: The Example of Polymer Dielectrics

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

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Neural message passing for quantum chemistry

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Justin Gilmer, Samuel S Schoenholz, Patrick F Riley, Oriol Vinyals, and George E Dahl · 2017

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Reinforced adversarial neural computer for de novo molecular design

Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinskiy, Benjamin Sánchez-Lengeling, Alán Aspuru-Guzik, and Alex Zhavoronkov · 2018

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Polymer genome: A data-powered polymer informatics platform for property predictions

Chiho Kim, Anand Chandrasekaran, Tran Doan Huan, Deya Das, and Rampi Ramprasad · 2018

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Hierarchical visualization of materials space with graph convolutional neural networks

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Tian Xie and Jeffrey C Grossman · 2018

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Crystal graph convolutional neural networks for an accurate and interpretable prediction of material properties

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Matminer: An open source toolkit for materials data mining

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Automatic chemical design using a data-driven continuous representation of molecules

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Rafael Gómez-Bombarelli, Jennifer N Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, Ryan P Adams, and Alán Aspuru-Guzik · 2018