5 papers
ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation
Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie +3
Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large comput…
XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
Vitor F. Grizzi, Luke N. Pretzie, Jiayi Xu +1
We present XANE(3), a physics-based E(3)-equivariant graph neural network for predicting X-ray absorption near-edge structure (XANES) spectra directly from atomic structures. The m…
Recent Developments and Perspectives in Variational Quantum Eigensolvers for Molecular Electronic Structure: Methods, Tradeoffs, and Benchmarking
Taylor Harville, Rishu Khurana, Vitor F. Grizzi +1
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for noisy intermediate-scale quantum (NISQ) hardware to estimate eigenvalues of many-body…
NuGraph2 with Context-Aware Inputs: Physics-Inspired Improvements in Semantic Segmentation
Vitor F. Grizzi, Margaret Voetberg, V Hewes +2
Graph neural networks have recently shown strong promise for event reconstruction tasks in Liquid Argon Time Projection Chambers, yet their performance remains limited for underrep…
NuGraph2 with Explainability: Post-hoc Explanations for Geometric Neural Network Predictions
Margaret Voetberg, Vitor F. Grizzi, Giuseppe Cerati +2
With the growing popularity of artificial intelligence used for scientific applications, the ability of attribute a result to a reasoning process from the network is in high demand…