Themed collection Editor’s Choice Collection 2022

8 items
Open Access Perspective

Natural language processing models that automate programming will transform chemistry research and teaching

Natural language processing models have emerged that can generate useable software and automate a number of programming tasks with high fidelity.

Graphical abstract: Natural language processing models that automate programming will transform chemistry research and teaching
From the themed collection: Editor’s Choice Collection 2022
Open Access Communication

Robotic cell assembly to accelerate battery research

Demonstration of the first robotic battery assembly system for academia that offers superhuman reproducibility and full data lineage tracking.

Graphical abstract: Robotic cell assembly to accelerate battery research
Open Access Paper

Cell morphology-guided de novo hit design by conditioning GANs on phenotypic image features

Cellular morphology can be used to guide the de novo design of small molecules inducing a desired phenotype.

Graphical abstract: Cell morphology-guided de novo hit design by conditioning GANs on phenotypic image features
From the themed collection: Editor’s Choice Collection 2022
Open Access Paper

Bayesian optimization in continuous spaces via virtual process embeddings

Process optimization in the latent space of functions via variational autoencoder (VAE) and Bayesian Optimization (BO). We demonstrate this to optimize the curl of a kinetic ferroelectric model.

Graphical abstract: Bayesian optimization in continuous spaces via virtual process embeddings
From the themed collection: Editor’s Choice Collection 2022
Open Access Paper

Plot2Spectra: an automatic spectra extraction tool

Scientists cannot easily make use of numerical data encoded in plot images, such as of spectroscopy data, in scientific literature. Plot2Spectra was developed to use computer vision tools to automatically digitize plot images.

Graphical abstract: Plot2Spectra: an automatic spectra extraction tool
From the themed collection: Editor’s Choice Collection 2022
Open Access Paper

A self-driving laboratory designed to accelerate the discovery of adhesive materials

This self-driving laboratory combines a robot for preparing and testing adhesive bonds with an optimizer to rapidly improve adhesive formulations.

Graphical abstract: A self-driving laboratory designed to accelerate the discovery of adhesive materials
From the themed collection: Editor’s Choice Collection 2022
Open Access Paper

Extraction of chemical structures from literature and patent documents using open access chemistry toolkits: a case study with PFAS

Extracting PFAS with open source cheminformatics toolkits reveals ∼1.78 million PFAS in Google Patents, ∼28 K in the CORE literature repository.

Graphical abstract: Extraction of chemical structures from literature and patent documents using open access chemistry toolkits: a case study with PFAS
From the themed collection: Editor’s Choice Collection 2022
Open Access Paper

Machine learning enhanced spectroscopic analysis: towards autonomous chemical mixture characterization for rapid process optimization

A supervised machine learning algorithm is developed to determine the concentrations of chemical species in multicomponent solutions from their Fourier transform infrared (FTIR) spectra.

Graphical abstract: Machine learning enhanced spectroscopic analysis: towards autonomous chemical mixture characterization for rapid process optimization
8 items

About this collection

To celebrate one year since the first issue of Digital Discovery, this collection highlights some of the very best work, carefully chosen by our dedicated editorial team and world-renowned editorial board members.

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