From Spain to Switzerland: a lab exchange between computational and experimental researchers

Team portrait, from left to right: Andrea Ruiz-Ferrando, Dr. Javier Heras-Domingo, and Dr. Adam Clark.
In March, two researchers from ICIQ in Spain came to PSI and ETH Zurich, Switzerland for a one-week lab exchange supported through the NCCR Catalysis Catalyzer Program. Meet Andrea Ruiz-Ferrando and Dr. Javier Heras-Domingo, who share their impressions from their exchange hosted by Dr. Adam Clark, and their experiences on bridging the gap between experimental and computational groups!

Hi Andrea and Javi, could you tell us about yourselves and your research within NCCR Catalysis?
Andrea: I hold a degree in chemistry and have been a PhD student in the group of Prof. Núria López at ICIQ since 2020. My research is centered on the fascinating realm of single-atom catalysts within the domain of theoretical chemistry. Specifically, I delve into finding experimentally guided synthesis-structure-property relationships inherent to these catalytic systems. What makes my work particularly exciting is the interdisciplinary nature of my approach: I collaborate with experimentalists, bridging the gap between theory and practice. I enjoy engaging in social activities, whether it’s exploring new places or meeting new people, and the lab exchange was a great opportunity for this.
Javi: Originally from Barcelona, I completed my PhD in Computational Chemistry at the Universitat Autònoma de Barcelona. My academic journey then took me to the United States, where I spent three enriching years at Carnegie Mellon University for my first postdoctoral researcher position. During this time, I collaborated with Facebook AI to dive into data science and deep learning approaches applied to chemistry and, in particular, to heterogeneous catalysis. Nowadays, I’m a postdoctoral researcher in Prof. Núria López’s research group, focusing on pushing the boundaries of characterization techniques leveraging the power of artificial intelligence (AI), with the aim to extract more quantitative data that will help to design better catalysts with tailored properties.

Javi, Andrea and Adam in front of PSI’s Swiss Light Source facilities (left), and Javi and Adam discussing their project (right).
How did the collaboration between the López, Pérez-Ramírez groups and Dr. Adam Clark emerge, and what insights have you gained from this collaboration?
Javi: The smart characterization research line originated from a collaborative effort between Prof. Núria López’s group at ICIQ, Prof. Javier Pérez-Ramírez at ETH Zurich, and the Barcelona Supercomputing Center (BSC), implementing a deep learning model to detect single-atom catalysts via electron microscopy back in the pandemic. Our current project, a collaboration between ICIQ, ETH, and PSI, aims to enhance catalyst design through advanced characterization strategies, leveraging automated data generation and AI in synchrotron-based techniques like XANES (X-ray Absorption Near Edge Structure) and EXAFS (Extended X-ray Absorption Fine Structure). This approach promises advancements in catalysis, with far-reaching socio-economic impacts.

You recently did a one-week lab exchange at PSI and ETH Zurich, Switzerland. How has this exchange benefited you as researchers and the project?
Javi: The Catalyzer Program we recently participated in has proven to be an invaluable asset for advancing our current research project. During an intensive one-week laboratory exchange, we gained profound insights into the intricacies of extracting data from EXAFS spectra. This hands-on experience has significantly enriched our understanding, placing us in a much stronger position to incorporate AI into enhancing this technique. The knowledge and techniques acquired through this program have not only bolstered our research capabilities but also opened new avenues for innovation in applying AI to improve data analysis and extraction methods in our field.

Andrea, Adam, and Javi having dinner with Dr. Olga Safonova, NCCR Catalysis Principal Investigator at PSI (left), and Javi and Andrea meeting with Vera Giulimondi and Dr. Sharon Mitchell from the group of NCCR Catalysis Director Prof. Javier Pérez-Ramírez at ETH Zurich (right).
What advice would you give other early-career researchers on collaborations and exchanges between labs?
Andrea: Forge fruitful collaborations by actively seeking shared interests and laying the foundation with ontologies - the common language that ensures effective communication. Embrace diverse perspectives to collaboratively define the project's scope and determine the correct methodology for seamless progress. Be adaptable to changes and uncertainties, cultivating a collaborative mindset that views differences as opportunities for collective growth. Ensure the adoption of an integrative approach right from the outset, emphasizing a cooperative evolution of the project. This proactive stand prevents potential misconceptions and exploits synergistic relationships across research groups.

What will be the next steps in your collaboration?
Andrea & Javi: The next phase of our collaboration is set to significantly enhance our AI method by integrating experimental data. This pivotal step will not only broaden the method’s applicability but also ensure its robustness in predicting outcomes in experimental environments. Such a move is essential, as relying solely on theoretical data limits our understanding and the potential for real-world applications. Incorporating experimental insights will equip our AI approach with a much-needed depth, making it a more general and powerful tool for navigating the complexities of experimental conditions.

Thank you so much for sharing your experience! We wish you and your colleagues the very best for your project.

Learn more about Andrea’s research
here and here, and connect with her on Twitter/X and LinkedIn. Learn more about Javier’s research here and here, and connect with him on Twitter/X and LinkedIn.

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