Our Lab at ECAI 2024: Advancing AI-Guided Molecular Simulations in Virtual Reality

We are excited to share that our lab was represented at the prestigious 27th European Conference on Artificial Intelligence (ECAI 2024), held from October 19th to 24th in Santiago de Compostela, Spain. ECAI, celebrating its 50th anniversary this year, continues to be a leading forum for cutting-edge AI research. This year’s conference saw an impressive 2,344 paper submissions, with a competitive acceptance rate of 23%, highlighting the high standards and innovation in the field. Our postdoctoral researcher, Mohamed Dhouioui, presented our ongoing work titled “A Perspective on AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems” at the First Workshop on eXtended Reality & Intelligent Agents (XRIA), held on October 20th as part of the weekend satellite workshops. The XRIA workshop brought together researchers exploring the intersection of extended reality (XR) and intelligent agents, a rapidly growing area with transformative potential across multiple scientific disciplines. Our paper introduces innovative approaches for integrating virtual reality (VR) with AI-guided molecular simulations, focusing on the use of imitation learning to navigate and manipulate complex hyperdimensional molecular systems. By leveraging interactive molecular dynamics in VR (iMD-VR), this research enables scientists to interact with molecular structures in real-time, creating rich datasets that can train AI models for more efficient and accurate molecular exploration. This approach holds significant promise for applications in areas such as drug discovery and protein engineering, where understanding molecular behaviour is critical. ECAI 2024 provided an excellent platform for showcasing this work alongside other ground breaking research. The event featured eight invited talks from leading AI experts and hosted the 13th Conference on Prestigious Applications of Intelligent Systems (PAIS), which highlighted real-world AI applications across diverse industries. The conference’s vibrant mix of technical sessions, workshops, and networking opportunities fostered valuable discussions and potential collaborations. We are proud to have contributed to this stimulating environment and look forward to furthering our research at the intersection of AI, molecular dynamics, and VR.