Message-passing neural networks for high-throughput polymer screening

Message-passing neural networks for high-throughput polymer screening

26 July 2018

Peter C. St. John

Travis W. Kemper

Papers citing "Message-passing neural networks for high-throughput polymer screening"

15 / 15 papers shown

Title
Molecular Hypergraph Neural Networks Junwu Chen Philippe Schwaller GNN 41 10 0 20 Dec 2023
Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources Logan T. Ward J. G. Pauloski Valérie Hayot-Sasson Ryan Chard Y. Babuji Ganesh Sivaraman Sutanay Choudhury Kyle Chard R. Thakur Ian T. Foster 32 9 0 15 Mar 2023
Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios Tung Nguyen Mona Bavarian 11 0 0 03 Jan 2023
Improving Molecule Properties Through 2-Stage VAE Chenghui Zhou Barnabás Póczós DRL 23 1 0 06 Dec 2022
TransPolymer: a Transformer-based language model for polymer property predictions Changwen Xu Yuyang Wang A. Farimani 19 86 0 03 Sep 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 45 373 0 05 Aug 2022
A graph representation of molecular ensembles for polymer property prediction Matteo Aldeghi Connor W. Coley AI4CE 25 43 0 17 May 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 24 10 0 01 May 2022
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 28 27 0 30 Nov 2021
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates Jenna A. Bilbrey Logan T. Ward Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman 21 1 0 07 May 2021
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19 Logan T. Ward Jenna A. Bilbrey Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman GNN 27 3 0 09 Feb 2021
Computing Graph Neural Networks: A Survey from Algorithms to Accelerators S. Abadal Akshay Jain Robert Guirado Jorge López-Alonso Eduard Alarcón GNN 27 225 0 30 Sep 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 21 279 0 08 Feb 2020
Deep Learning for Automated Classification and Characterization of Amorphous Materials K. Swanson Shubhendu Trivedi Joshua Lequieu Kyle Swanson Risi Kondor 21 37 0 10 Sep 2019
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors G. Lambard Ekaterina Gracheva 19 20 0 20 Jun 2019