MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation

Accelerated materials discovery is critical for addressing global challenges. However, developing new laboratory workflows relies heavily on real-world experimental trials, and this can hinder scalability because of the need for numerous physical make-and-test iterations. Here we present MATTERIX, a multiscale, graphics processing unit-accelerated robotic simulation framework designed to create high-fidelity digital twins of chemistry laboratories, thus accelerating workflow development. This multiscale digital twin simulates robotic physical manipulation, powder and liquid dynamics, device functionalities, heat transfer and basic chemical reaction kinetics. This is enabled by integrating realistic physics simulation and photorealistic rendering with a modular graphics processing unit-accelerated semantics engine, which models logical states and continuous behaviors to simulate chemistry workflows across different levels of abstraction. MATTERIX streamlines the creation of digital twin environments through open-source asset libraries and interfaces, while enabling flexible workflow design via hierarchical plan definition and a modular skill library that incorporates learning-based methods. Our approach demonstrates sim-to-real transfer in robotic chemistry setups, reducing reliance on costly real-world experiments and enabling the testing of hypothetical automated workflows in silico. The project website is available at https://accelerationconsortium.github.io/Matterix/ .

PREVENT: Proactive Risk Evaluation and Vigilant Execution of Tasks for Mobile Robotic Chemists using Multi-Modal Behavior Trees

Mobile robotic chemists are a fast growing trend in the field of chemistry and materials research. However, so far these mobile robots lack workflow awareness skills. This poses the risk that even a small anomaly, such as an improperly capped sample vial could disrupt the entire workflow. This wastes time, and resources, and could pose risks to human researchers, such as exposure to toxic materials. Existing perception mechanisms can be used to predict anomalies but they often generate excessive false positives. This may halt workflow execution unnecessarily, requiring researchers to intervene and to resume the workflow when no problem actually exists, negating the benefits of autonomous operation. To address this problem, we propose PREVENT a system comprising navigation and manipulation skills based on a multimodal Behavior Tree (BT) approach that can be integrated into existing software architectures with minimal modifications. Our approach involves a hierarchical perception mechanism that exploits AI techniques and sensory feedback through Dexterous Vision and Navigational Vision cameras and an IoT gas sensor module for execution-related decision-making. Experimental evaluations show that the proposed approach is comparatively efficient and completely avoids both false negatives and false positives when tested in simulated risk scenarios within our robotic chemistry workflow. The results also show that the proposed multi-modal perception skills achieved deployment accuracies that were higher than the average of the corresponding uni-modal skills, both for navigation and for manipulation.

Chemist Eye: A Visual Language Model-Powered System for Safety Monitoring and Robot Decision-Making in Self-Driving Laboratories

The integration of robotics and automation into self-driving laboratories (SDLs) can introduce additional safety complexities, in addition to those that already apply to conventional research laboratories. Personal protective equipment (PPE) is an essential requirement for ensuring the safety and well-being of workers in laboratories, self-driving or otherwise. Fires are another important risk factor in chemical laboratories. In SDLs, fires that occur close to mobile robots, which use flammable lithium batteries, could have increased severity. Here, we present Chemist Eye, a distributed safety monitoring system designed to enhance situational awareness in SDLs. The system integrates multiple stations equipped with RGB, depth, and infrared cameras, designed to monitor incidents in SDLs. Chemist Eye is also designed to spot workers who have suffered a potential accident or medical emergency, PPE compliance and fire hazards. To do this, Chemist Eye uses decision-making driven by a vision-language model (VLM). Chemist Eye is designed for seamless integration, enabling real-time communication with robots. Based on the VLM recommendations, the system attempts to drive mobile robots away from potential fire locations, exits, or individuals not wearing PPE, and issues audible warnings where necessary. It also integrates with third-party messaging platforms to provide instant notifications to lab personnel. We tested Chemist Eye with real-world data from an SDL equipped with three mobile robots and found that the spotting of possible safety hazards and decision-making performances reached 97 % and 95 %, respectively.

An Open-source Capping Machine Suitable for Confined Spaces

In the context of self-driving laboratories (SDLs), ensuring automated and error-free capping is crucial, as it is a ubiquitous step in sample preparation. Automated capping in SDLs can occur in both large and small workspaces (e.g., inside a fume hood). However, most commercial capping machines are designed primarily for large spaces and are often too bulky for confined environments. Moreover, many commercial products are closed-source, which can make their integration into fully autonomous workflows difficult. This paper introduces an open-source capping machine suitable for compact spaces, which also integrates a vision system that recognises capping failure. The capping and uncapping processes are repeated 100 times each to validate the machine's design and performance. As a result, the capping machine reached a 100 % success rate for capping and uncapping. Furthermore, the machine sealing capacities are evaluated by capping 12 vials filled with solvents of different vapour pressures: water, ethanol and acetone. The vials are then weighed every 3 hours for three days. The machine's performance is benchmarked against an industrial capping machine (a Chemspeed station) and manual capping. The vials capped with the prototype lost 0.54 % of their content weight on average per day, while the ones capped with the Chemspeed and manually lost 0.0078 % and 0.013 %, respectively. The results show that the capping machine is a reasonable alternative to industrial and manual capping, especially when space and budget are limitations in SDLs.