Self-driving laboratories (SDLs) have accelerated the throughput and automation capabilities for discovering and improving chemistries and materials. Although these SDLs have automated many of the steps required to conduct chemical and materials experiments, a commonly overlooked step in the automation pipeline is the handling and reloading of substrates used to transfer or deposit materials onto for downstream characterization. Here, we develop a closed-loop method of Automated Substrate Handling and Exchange (ASHE) using robotics, dual-actuated dispensers, and deep learning-driven computer vision to detect and correct errors in the manipulation of fragile and transparent substrates for SDLs. Using ASHE, we demonstrate a 98.5% first-time placement accuracy across 130 independent trials of reloading transparent glass substrates into an SDL, where only two substrate misplacements occurred and were successfully detected as errors and automatically corrected. Through the development of more accurate and reliable methods for handling various types of substrates, we move toward an improvement in the automation capabilities of self-driving laboratories, furthering the acceleration of novel chemical and materials discoveries.

On the supercomputers at the National Supercomputer Center at Linköping University, researchers simulate how atoms in different materials behave. Data from such simulations is made available worldwide via the OPTIMADE standard to train future AI models for materials research. From left: Oskar Andersson, doctoral student, and Rickard Armiento, associate professor. Artificial intelligence (AI) is accelerating the development of new materials. A prerequisite for AI in materials research is large-scale use and exchange of data on materials, which is facilitated by a broad international standard.

Artificial Neural Networks (NN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions. This perspective provides an overview of the foundations of neural network-based full-dimensional potential energy surfaces, their architectures, underlying concepts, their representation and applications to chemical systems. Methods for data generation and training procedures for PES construction are discussed and means for error assessment and refinement through transfer learning are presented. A selection of recent results illustrates the latest improvements regarding accuracy of PES representations and system size limitations in dynamics simulations, but also NN application enabling direct prediction of physical results without dynamics simulations. The aim is to provide an overview for the current state-of-the-art NN approaches in computational chemistry and also to point out the current challenges in enhancing reliability and applicability of NN methods on a larger scale.