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cs.LG2025
Chi-Geometry: A Library for Benchmarking Chirality Prediction of GNNs
Rylie Weaver, Massamiliano Lupo Pasini
We introduce Chi-Geometry - a library that generates graph data for testing and benchmarking GNNs' ability to predict chirality. Chi-Geometry generates synthetic graph samples with…
cs.LG2025
Multi-task parallelism for robust pre-training of graph foundation models on multi-source, multi-fidelity atomistic modeling data
Massimiliano Lupo Pasini, Jong Youl Choi, Pei Zhang +6
Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during p…