The case for data science in experimental chemistry: examples and recommendations
The physical sciences community is increasingly taking advantage of the possibilities
offered by modern data science to solve problems in experimental chemistry and potentially …
offered by modern data science to solve problems in experimental chemistry and potentially …
Bayesian optimization algorithms for accelerator physics
Accelerator physics relies on numerical algorithms to solve optimization problems in online
accelerator control and tasks such as experimental design and model calibration in …
accelerator control and tasks such as experimental design and model calibration in …
Chemformer: a pre-trained transformer for computational chemistry
Transformer models coupled with a simplified molecular line entry system (SMILES) have
recently proven to be a powerful combination for solving challenges in cheminformatics …
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
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 …
fabricate complex nanostructure arrays, but finding morphologies that emerge with changes …
Linking scientific instruments and computation: Patterns, technologies, and experiences
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 …
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 …
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
Research process automation–the reliable, efficient, and reproducible execution of linked
sets of actions on scientific instruments, computers, data stores, and other resources–has …
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
We demonstrate the first live, autonomous control over neutron diffraction experiments by
develo** and deploying ANDiE: the autonomous neutron diffraction explorer. Neutron …
develo** and deploying ANDiE: the autonomous neutron diffraction explorer. Neutron …
Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process
Both experimental and computational methods for the exploration of structure, functionality,
and properties of materials often necessitate the search across broad parameter spaces to …
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
Physics‐driven discovery in an autonomous experiment has emerged as a dream
application of machine learning in physical sciences. Here, this work develops and …
application of machine learning in physical sciences. Here, this work develops and …