1 citations · 3 across the 3 of their papers we have counts for
3 papers
Band-gap regression with architecture-optimized message-passing neural networks
Tim Bechtel, Daniel T. Speckhard, Jonathan Godwin +1
Graph-based neural networks and, specifically, message-passing neural networks (MPNNs) have shown great potential in predicting physical properties of solids. In this work, we trai…
Validity Constraints for Data Analysis Workflows
Florian Schintke, Ninon De Mecquenem, David Frantz +9
Porting a scientific data analysis workflow (DAW) to a cluster infrastructure, a new software stack, or even only a new dataset with some notably different properties is often chal…
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
Daniel T. Speckhard, Christian Carbogno, Luca Ghiringhelli +3
The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ult…