100 citations · 191 across the 11 of their papers we have counts for
7 papers · 1 filter
Emulating Expert Insight: A Robust Strategy for Optimal Experimental Design
Matthew R. Carbone, Hyeong Jin Kim, Chandima Fernando +7
The challenge of optimal design of experiments (DOE) pervades materials science, physics, chemistry, and biology. Bayesian optimization has been used to address this challenge in v…
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…
What is missing in autonomous discovery: Open challenges for the community
Phillip M. Maffettone, Pascal Friederich, Sterling G. Baird +16
Self-driving labs (SDLs) leverage combinations of artificial intelligence, automation, and advanced computing to accelerate scientific discovery. The promise of this field has give…
Self-driving Multimodal Studies at User Facilities
Phillip M. Maffettone, Daniel B. Allan, Stuart I. Campbell +11
Multimodal characterization is commonly required for understanding materials. User facilities possess the infrastructure to perform these measurements, albeit in serial over days t…
Deep learning for visualization and novelty detection in large X-ray diffraction datasets
Lars Banko, Phillip M. Maffettone, Dennis Naujoks +2
We apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations l…
Crystallography companion agent for high-throughput materials discovery
Phillip M. Maffettone, Lars Banko, Peng Cui +5
The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurem…
Negative Hydration Expansion in ZrW2O8: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion
Mia Baise, Phillip M. Maffettone, Fabien Trousselet +3
We use a combination of X-ray diffraction, total scattering and quantum mechanical calculations to determine the mechanism responsible for hydration-driven contraction in ZrWO$…