CORENET webinar: Computational Chemical Networks
The second CORENET Hour webinar took place on Thursday, 28 November 2024, drawing over 30 researchers and experts in systems chemistry and computational science. Titled “Computational Chemical Networks,” the event featured three expert-led talks highlighting cutting-edge developments in the field.
Prof. Andrés de la Escosura, CORENET coordinator from Universidad Autónoma de Madrid (UAM), opened the session with a project overview. The spotlight then shifted to Prof. Christoph Flamm (University of Vienna), who delivered an insightful presentation on chemical reservoir computing. This was followed by contributions from young CORENET researchers: Dr. Katja-Sophia Csizi (IBM Research Europe–Zurich), presenting on first-principles exploration of chemical reaction networks, and Dr. Mehmet Aziz Yirik (University of Southern Denmark), discussing in-silico chemical reservoir computing.
Prof. Flamm emphasized the value of rule-based approaches for modelling reactive chemical systems in deterministic and stochastic contexts. Using examples, he explained methods for identifying reaction motifs, uncovering reaction mechanisms through causality, and deriving reaction networks from experimental data. His talk underscored the importance of integrating thermodynamic and kinetic parameters across theoretical frameworks.
Dr Katja-Sophia Csizi shared how quantum chemical methods illuminate chemical reaction network (CRN) complexity and introduced Scine Chemoton, a tool for rapidly building extensive reaction networks. Attendees were encouraged to explore its functionalities firsthand.
Dr Mehmet Aziz Yirik detailed advancements in algorithmic cheminformatics, focusing on optimizing modelling frameworks and reservoir computing techniques.
Engaging Q&A sessions allowed participants to address challenging questions, showcasing the depth of expertise within the CORENET community.
Did you miss the webinar? Watch the introductory remarks by Prof. de la Escosura and the full presentation by our guest speaker, Prof. Christoph Flamm, who showcased the benefits of rule-based approaches to model reactive chemical systems and many more insights:
With two successful webinars completed—one on microfluidics in CRN research and the latest on computational chemical networks—CORENET invites suggestions for future topics and speakers. Share your ideas on CORENET’s X channel and stay tuned for updates!
