HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data

30 November 2020

Papers citing "HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data"

5 / 5 papers shown

Title
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
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry Hatem Helal J. Firoz Jenna A. Bilbrey M. M. Krell Tom Murray Ang Li S. Xantheas Sutanay Choudhury GNN 31 5 0 25 Nov 2022
Reducing Down(stream)time: Pretraining Molecular GNNs using Heterogeneous AI Accelerators Jenna A. Bilbrey Kristina M Herman Henry W Sprueill Soritis S. Xantheas Payel Das Manuel Lopez Roldan Mike Kraus Hatem Helal Sutanay Choudhury AI4CE 15 4 0 08 Nov 2022
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 189 885 0 07 Jun 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 162 1,775 0 02 Mar 2017