Hatem Fakhruldeen

Gabriella Pizzuto, Hetong Wang, Hatem Fakhruldeen et al.

The use of laboratory robotics for autonomous experiments offers an attractive route to alleviate scientists from tedious tasks while accelerating material discovery for topical issues such as climate change and pharmaceuticals. While some experimental workflows can already benefit from automation, sample preparation is still carried out manually due to the high level of motor function and dexterity required when dealing with different tools, chemicals, and glassware. A fundamental workflow in chemical fields is crystallisation, where one application is polymorph screening, i.e., obtaining a three dimensional molecular structure from a crystal. For this process, it is of utmost importance to recover as much of the sample as possible since synthesising molecules is both costly in time and money. To this aim, chemists scrape vials to retrieve sample contents prior to imaging plate transfer. Automating this process is challenging as it goes beyond robotic insertion tasks due to a fundamental requirement of having to execute fine-granular movements within a constrained environment (sample vial). Motivated by how human chemists carry out this process of scraping powder from vials, our work proposes a model-free reinforcement learning method for learning a scraping policy, leading to a fully autonomous sample scraping procedure. We first create a scenario-specific simulation environment with a Panda Franka Emika robot using a laboratory scraper that is inserted into a simulated vial, to demonstrate how a scraping policy can be learned successfully in simulation. We then train and evaluate our method on a real robotic manipulator in laboratory settings, and show that our method can autonomously scrape powder across various setups.

Gabriella Pizzuto, Jacopo de Berardinis, Louis Longley et al.

Accelerating material discovery has tremendous societal and industrial impact, particularly for pharmaceuticals and clean energy production. Many experimental instruments have some degree of automation, facilitating continuous running and higher throughput. However, it is common that sample preparation is still carried out manually. This can result in researchers spending a significant amount of their time on repetitive tasks, which introduces errors and can prohibit production of statistically relevant data. Crystallisation experiments are common in many chemical fields, both for purification and in polymorph screening experiments. The initial step often involves a solubility screen of the molecule; that is, understanding whether molecular compounds have dissolved in a particular solvent. This usually can be time consuming and work intensive. Moreover, accurate knowledge of the precise solubility limit of the molecule is often not required, and simply measuring a threshold of solubility in each solvent would be sufficient. To address this, we propose a novel cascaded deep model that is inspired by how a human chemist would visually assess a sample to determine whether the solid has completely dissolved in the solution. In this paper, we design, develop, and evaluate the first fully autonomous solubility screening framework, which leverages state-of-the-art methods for image segmentation and convolutional neural networks for image classification. To realise that, we first create a dataset comprising different molecules and solvents, which is collected in a real-world chemistry laboratory. We then evaluated our method on the data recorded through an eye-in-hand camera mounted on a seven degree-of-freedom robotic manipulator, and show that our model can achieve 99.13% test accuracy across various setups.

Satheeshkumar Veeramani, Anna Kisil, Abigail Bentley et al.

Self-driving laboratories (SDLs) are rapidly transforming research in chemistry and materials science to accelerate new discoveries. Mobile robot chemists (MRCs) play a pivotal role by autonomously navigating the lab to transport samples, effectively connecting synthesis, analysis, and characterisation equipment. The instruments within an SDL are typically designed or retrofitted to be accessed by both human and robotic chemists, ensuring operational flexibility and integration between manual and automated workflows. In many scenarios, human and robotic chemists may need to use the same equipment simultaneously. Currently, MRCs rely on simple LiDAR-based obstruction detection, which forces the robot to passively wait if a human is present. This lack of situational awareness leads to unnecessary delays and inefficient coordination in time-critical automated workflows in human-robot shared labs. To address this, we present an initial study of an embodied, AI-driven perception method that facilitates proactive human-robot interaction in shared-access scenarios. Our method features a hierarchical human intention prediction model that allows the robot to distinguish between preparatory actions (waiting) and transient interactions (accessing the instrument). Our results demonstrate that the proposed approach enhances efficiency by enabling proactive human-robot interaction, streamlining coordination, and potentially increasing the efficiency of autonomous scientific labs.

Francisco Munguia-Galeano, Zhengxue Zhou, Satheeshkumar Veeramani et al.

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.