20 citations · 35 across the 8 of their papers we have counts for
8 papers
Advancing AI-Driven Analysis in X-ray Absorption Spectroscopy: Spectral Domain Mapping and Universal Models
Nina Cao, Pavan Ravindra, Shubha R. Kharel +6
In recent years, rapid progress has been made in developing artificial intelligence (AI) and machine learning (ML) methods for x-ray absorption spectroscopy (XAS) analysis. Compare…
OmniXAS: A Universal Deep-Learning Framework for Materials X-ray Absorption Spectra
Shubha R. Kharel, Fanchen Meng, Xiaohui Qu +2
X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents sig…
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats
Wei Chen, Yihui Ren, Ai Kagawa +9
Fast screening of drug molecules based on the ligand binding affinity is an important step in the drug discovery pipeline. Graph neural fingerprint is a promising method for develo…
Accurate, uncertainty-aware classification of molecular chemical motifs from multi-modal X-ray absorption spectroscopy
Matthew R. Carbone, Phillip M. Maffettone, Xiaohui Qu +2
Accurate classification of molecular chemical motifs from experimental measurement is an important problem in molecular physics, chemistry and biology. In this work, we present neu…
Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
Fanchen Meng, Benedikt Maurer, Fabian Peschel +7
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulate…
Decoding Structure-Spectrum Relationships with Physically Organized Latent Spaces
Zhu Liang, Matthew R. Carbone, Wei Chen +5
A new semi-supervised machine learning method for the discovery of structure-spectrum relationships is developed and demonstrated using the specific example of interpreting X-ray a…
Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
Matthew R. Carbone, Fanchen Meng, Christian Vorwerk +7
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematical…
Uncertainty-aware predictions of molecular X-ray absorption spectra using neural network ensembles
Animesh Ghose, Mikhail Segal, Fanchen Meng +7
As machine learning (ML) methods continue to be applied to a broad scope of problems in the physical sciences, uncertainty quantification is becoming correspondingly more important…