The case for data science in experimental chemistry: examples and recommendations

J Yano, KJ Gaffney, J Gregoire, L Hung… - Nature Reviews …, 2022 - nature.com
The physical sciences community is increasingly taking advantage of the possibilities
offered by modern data science to solve problems in experimental chemistry and potentially …

Bayesian optimization algorithms for accelerator physics

R Roussel, AL Edelen, T Boltz, D Kennedy… - … review accelerators and …, 2024 - APS
Accelerator physics relies on numerical algorithms to solve optimization problems in online
accelerator control and tasks such as experimental design and model calibration in …

Chemformer: a pre-trained transformer for computational chemistry

R Irwin, S Dimitriadis, J He… - … Learning: Science and …, 2022 - iopscience.iop.org
Transformer models coupled with a simplified molecular line entry system (SMILES) have
recently proven to be a powerful combination for solving challenges in cheminformatics …

Autonomous discovery of emergent morphologies in directed self-assembly of block copolymer blends

GS Doerk, A Stein, S Bae, MM Noack, M Fukuto… - Science …, 2023 - science.org
The directed self-assembly (DSA) of block copolymers (BCPs) is a powerful approach to
fabricate complex nanostructure arrays, but finding morphologies that emerge with changes …

Linking scientific instruments and computation: Patterns, technologies, and experiences

R Vescovi, R Chard, ND Saint, B Blaiszik, J Pruyne… - Patterns, 2022 - cell.com
Powerful detectors at modern experimental facilities routinely collect data at multiple GB/s.
Online analysis methods are needed to enable the collection of only interesting subsets of …

When not to use machine learning: A perspective on potential and limitations

MR Carbone - MRS Bulletin, 2022 - Springer
The unparalleled success of artificial intelligence (AI) in the technology sector has catalyzed
an enormous amount of research in the scientific community. It has proven to be a powerful …

Globus automation services: Research process automation across the space–time continuum

R Chard, J Pruyne, K McKee, J Bryan… - Future Generation …, 2023 - Elsevier
Research process automation–the reliable, efficient, and reproducible execution of linked
sets of actions on scientific instruments, computers, data stores, and other resources–has …

[HTML][HTML] On-the-fly autonomous control of neutron diffraction via physics-informed Bayesian active learning

A McDannald, M Frontzek, AT Savici, M Doucet… - Applied Physics …, 2022 - pubs.aip.org
We demonstrate the first live, autonomous control over neutron diffraction experiments by
develo** and deploying ANDiE: the autonomous neutron diffraction explorer. Neutron …

Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process

MA Ziatdinov, A Ghosh, SV Kalinin - Machine Learning: Science …, 2022 - iopscience.iop.org
Both experimental and computational methods for the exploration of structure, functionality,
and properties of materials often necessitate the search across broad parameter spaces to …

Physics discovery in nanoplasmonic systems via autonomous experiments in scanning transmission electron microscopy

KM Roccapriore, SV Kalinin, M Ziatdinov - Advanced Science, 2022 - Wiley Online Library
Physics‐driven discovery in an autonomous experiment has emerged as a dream
application of machine learning in physical sciences. Here, this work develops and …