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cs.LG2022★ 1 cited
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…
cs.LG2022
Reducing Down(stream)time: Pretraining Molecular GNNs using Heterogeneous AI Accelerators
Jenna A. Bilbrey, Kristina M. Herman, Henry Sprueill +6
The demonstrated success of transfer learning has popularized approaches that involve pretraining models from massive data sources and subsequent finetuning towards a specific task…