AI Agents and Quantum Molecular Dynamics

Summary:
Quantum dynamical simulations are computationally demanding, particularly for large systems and long-time evolutions. While quantum computing offers a potential revolution in this field, current quantum computers are limited in scale, and algorithm development remains a challenge. Artificial Intelligence (AI) has demonstrated remarkable success in diverse applications, including complex problem-solving and large-scale data analysis. Recent advances in AI, such as NVIDIA's universal function approximators, enable the development of AI agents
capable of learning and replicating complex algorithmic behavior. Alain Chance and Dr. Taha Selim propose leveraging AI agents to accelerate chemical design and quantum dynamical simulations. These AI agents can be trained on the inputs and outputs of quantum chemistry and dynamics algorithms, effectively replacing computationally expensive components. Moreover, they can learn the scaling behavior of these algorithms, enabling extrapolation to larger systems. Their recent proof-of-concept demonstrates the potential of this approach. They successfully
developed an AI agent to generate vibrational wavefunctions of small molecules such as CO₂, using only frequency and potential parameters as input, thus bypassing the need for computationally intensive variational algorithms. This work highlights the promising synergy between quantum computing and AI in advancing the field of quantum dynamical
simulation.

Moderator and speaker:
Alain Chancé: President of MolKet SAS, and founder and CEO of Quantalain SASU and Alainquant LLC, business management consulting startups. He is an IEEE Senior Member, a society affiliate of the American Chemical Society (ACS), and a member of the American Physical Society (APS). He participated in the IBM Quantum Developer Conference in 2024 and was a keynote co-speaker at the World Artificial Intelligence Cannes Forum (WAICF) in 2024, presenting “Combining the Power of AI with Quantum.” Alain co-authored the book “Quantum Chemistry and Computing for the Curious: Illustrated with Python and Qiskit® Code”, published by Packt in 2022.

Speaker:
Taha Selim: Director Général of MolKet SAS and a lecturer and researcher at Amsterdam University of Applied Sciences, where he co-developed a new applied quantum technology master's program. His research focuses on quantum machine learning and AI for chemistry and materials. With a PhD in Quantum Theoretical Chemistry/Quantum Physics, he co-authored several publications and he is an active speaker at international conferences, including JuliaCon and the APS March Meeting. Further, he is a YouTuber who presents quantum sciences in a simple way.