20 citations · 31 across the 7 of their papers we have counts for
4 papers · 1 filter
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry
Hatem Helal, Jesun Firoz, Jenna Bilbrey +5
Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitivel…
Tuple Packing: Efficient Batching of Small Graphs in Graph Neural Networks
Mario Michael Krell, Manuel Lopez, Sreenidhi Anand +2
When processing a batch of graphs in machine learning models such as Graph Neural Networks (GNN), it is common to combine several small graphs into one overall graph to accelerate…
A First Step Towards Distribution Invariant Regression Metrics
Mario Michael Krell, Bilal Wehbe
Regression evaluation has been performed for decades. Some metrics have been identified to be robust against shifting and scaling of the data but considering the different distribu…
Generalizing, Decoding, and Optimizing Support Vector Machine Classification
Mario Michael Krell
The classification of complex data usually requires the composition of processing steps. Here, a major challenge is the selection of optimal algorithms for preprocessing and classi…