Making Graph Neural Networks Worth It for Low-Data Molecular Machine Learning

24 November 2020

Papers citing "Making Graph Neural Networks Worth It for Low-Data Molecular Machine Learning"

6 / 6 papers shown

Title
Molecular Topological Profile (MOLTOP) -- Simple and Strong Baseline for Molecular Graph Classification Jakub Adamczyk Wojciech Czech 104 2 0 16 Jul 2024
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions Lucian Chan M. Verdonk C. Poelking 51 4 0 17 Aug 2023
Bringing Atomistic Deep Learning to Prime Time Nathan C. Frey S. Samsi Bharath Ramsundar Connor W. Coley V. Gadepally AI4CE 76 0 0 09 Dec 2021
Scalable Geometric Deep Learning on Molecular Graphs Nathan C. Frey S. Samsi Joseph McDonald Lin Li Connor W. Coley V. Gadepally GNN AI4CE 60 4 0 06 Dec 2021
Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions Nicholas Gao Stephan Günnemann 86 40 0 11 Oct 2021
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 65 51 0 15 Dec 2020