John M. Gregoire — accepted AI-conference papers

2024

Conformal Crystal Graph Transformer with Robust Encoding of Periodic Invariance

Yingheng Wang, Shufeng Kong, John M. Gregoire, Carla P. Gomes

AAAI 2024technical

Machine learning techniques, especially in the realm of materials design, hold immense promise in predicting the properties of crystal materials and aiding in the discovery of novel crystals with desirable traits. However, crystals possess unique geometric constraints—namely, E(3) invariance for pri…

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2019

Imitation Refinement for X-ray Diffraction Signal Processing

Junwen Bai, Zihang Lai, Runzhe Yang, Yexiang Xue, John M. Gregoire, Carla P. Gomes

ICASSP 2019accepted

Many real-world tasks involve identifying signals from data satisfying background or prior knowledge. In domains like materials discovery, due to the flaws and biases in raw experimental data, the identification of X-ray diffraction (XRD) signals often requires significant (manual) expert work to fi…

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