Themed collection 2025 Digital Discovery Emerging Investigators

3 items
Open Access Accepted Manuscript - Paper

Programmable aerosol chemistry coupled to chemical imaging establishes a new arena for automated chemical synthesis and discovery

From the themed collection: 2025 Digital Discovery Emerging Investigators
Open Access Paper

A self-driving fluidic lab for data-driven synthesis of lead-free perovskite nanocrystals

We present a self-driving fluidic lab with a modular hardware and software for data-driven synthesis optimization of eco-friendly colloidal semiconductor nanocrystals.

Graphical abstract: A self-driving fluidic lab for data-driven synthesis of lead-free perovskite nanocrystals
From the themed collection: 2025 Digital Discovery Emerging Investigators
Open Access Paper

ACES-GNN: can graph neural network learn to explain activity cliffs?

We introduce an activity-cliff explanation supervision training strategy to enhance both predictivity and explainability for graph neural networks in molecular structure and activity relationship modeling.

Graphical abstract: ACES-GNN: can graph neural network learn to explain activity cliffs?
From the themed collection: 2025 Digital Discovery Emerging Investigators
3 items

About this collection

Digital Discovery

is proud to present this collection of invited contributions from early career researchers who are making significant contributions to machine learning, robotics and AI for the acceleration of discovery. Congratulations to all of the featured researchers!

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