A graph representation of molecular ensembles for polymer property prediction

17 May 2022

Papers citing "A graph representation of molecular ensembles for polymer property prediction"

16 / 16 papers shown

Title
Copolymer Informatics with Multi-Task Deep Neural Networks Christopher Kuenneth W. Schertzer R. Ramprasad 44 50 0 25 Mar 2021
Molecular representation learning with language models and domain-relevant auxiliary tasks Benedek Fabian T. Edlich H. Gaspar Marwin H. S. Segler Joshua Meyers Marco Fiscato Mohamed Ahmed 70 128 0 26 Nov 2020
Polymer Informatics: Current Status and Critical Next Steps Lihua Chen G. Pilania Rohit Batra T. D. Huan Chiho Kim Christopher Kuenneth R. Ramprasad AI4CE 46 182 0 01 Nov 2020
Polymer Informatics with Multi-Task Learning Christopher Künneth Arunkumar Chitteth Rajan Huan Tran Lihua Chen Chiho Kim R. Ramprasad AI4CE 60 94 0 28 Oct 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 92 413 0 19 Oct 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 127 881 0 06 Mar 2020
Neural Message Passing on High Order Paths Daniel Flam-Shepherd Tony C Wu Pascal Friederich Alán Aspuru-Guzik GNN AI4CE 100 49 0 24 Feb 2020
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding Kevin McCloskey E. Sigel S. Kearnes L. Xue Xia Tian ... C. Hupp Anthony D. Keefe Christopher J. Mulhern Ying Zhang Patrick F. Riley 90 104 0 31 Jan 2020
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules Benjamín Sánchez-Lengeling Jennifer N. Wei Brian K. Lee R. C. Gerkin Alán Aspuru-Guzik Alexander B. Wiltschko GNN 62 95 0 23 Oct 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 109 1,323 0 02 Apr 2019
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 1.1K 5,534 0 20 Dec 2018
Message-passing neural networks for high-throughput polymer screening Peter C. St. John Caleb Phillips Travis W. Kemper A. N. Wilson M. Crowley M. Nimlos R. Larsen AI4CE 54 112 0 26 Jul 2018
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 598 7,496 0 04 Apr 2017
Discriminative Embeddings of Latent Variable Models for Structured Data H. Dai Bo Dai Le Song BDL 122 697 0 17 Mar 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 154 1,449 0 02 Mar 2016
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 223 3,357 0 30 Sep 2015