ChemAI 2024: another success!
ChemAI 2024: Recap and highlights
The second edition of ChemAI welcomed around 250 attendees, including academics, researchers, and industry leaders, highlighting the transformative role of artificial intelligence in chemistry and materials science.
As AI-driven innovations, including molecular design, high-performance computing, and robotic automation, continue to disrupt these fields, Amsterdam and the Netherlands remain at the forefront of this scientific revolution. The event offered attendees an unparalleled opportunity to explore groundbreaking research, connect with world-class talent, and engage with experts driving the future of AI applications in chemistry.
Keynote 1
The day began with a series of engaging keynotes, setting the tone for an event filled with inspiration and innovation. Through interactive workshop, industry leaders and professors explored ChemAI’s transformative potential and its groundbreaking impact on the future of chemistry.
The first keynote session explored the transformative potential of computational science, leaving the audience inspired by its growing role in modern research. Prof. Nicola Marzari (EPFL) showcased the transformative potential of computational science in the 21st century, emphasizing its role in predicting, designing, and understanding materials with unprecedented speed and accuracy. Key highlights included advancements in electronic-structure simulations, density-functional theory, and machine learning, which enable the discovery of innovative materials and energy-efficient technologies.
Keynote 2
The second keynote session delved into the groundbreaking concept of automating science, inspiring the audience with its potential to revolutionize research. Prof. Ross King (University of Cambridge) showcased how AI-powered "Robot Scientists" can autonomously design experiments, generate hypotheses, and confirm discoveries. Prof. King concluded the session with a visionary proposal for a "CERN for AI in Science," a facility to drive innovation, integrate AI with laboratory automation, and position Europe at the forefront of scientific advancement.
Company Fashion Show
The event offered a stage for innovative businesses to showcase their groundbreaking products and services to an enthusiastic audience. In a 30-minute Company Fashion Show, nine startups and SMEs delivered concise presentations, followed by a 1-hour exhibition where additional companies displayed their innovations at dedicated stands.
Best Poster Awards
The event was more than a showcase; it became a space for researchers to share their discoveries and gain recognition for their work. Three Best Poster Awards were given to young researchers after the poster session, with winners selected by a professional jury, including Prof. Nicola Marzari, Ass. Prof. Halima Mouhib, Ass. Prof. Kevin Rossi, and Ass. Prof. Alberto Pérez de Alba Ortíz. Thanks to the support of SCM, the session fostered a spirit of collaboration and friendly competition, with over 15 participants presenting their innovative research with enthusiasm and expertise. Congratulations to the winners: Gabriel Vogel (1st prize - photo), Rostilav Federov (2nd prize) and Eline Kempkes (3rd prize)".
Workshop 1
The workshop on "Mastering Restrosynthesis with Reinforcement Learning" immersed participants in the challenges and opportunities of molecule design, sparking engaging discussions on navigating uncharted chemical spaces. Elise van der Pol (Microsoft Research) showcased how machine learning and reinforcement learning can navigate vast chemical spaces to design synthesizable molecules with desired properties. By addressing biases in traditional molecule design and leveraging scalable data-driven approaches, she highlighted a systematic way to explore uncharted chemical territories, pushing the boundaries of computational chemistry.
Complimentary, Mike Preuss (University of Amsterdam) highlighted the application of advanced AI methods, such as Monte Carlo Tree Search (MCTS) and reinforcement learning, to retrosynthesis. By navigating chemical reaction pathways backward from desired products, he demonstrated how these methods can balance multiple objectives, like cost and sustainability, to optimize chemical design.
Workshop 2
The "Bayesian Optimization and Smart Automation" workshop showcased the intersection of robotics, artificial intelligence, and synthetic chemistry, offering a glimpse into the future of laboratory automation. Prof. Timothy Noël (University of Amsterdam) presented RoboChem, a platform designed to streamline reaction optimization and explore complex chemical spaces by combining organic chemistry with chemical engineering. Noël emphasized the importance of digitization and self-driving labs to generate reproducible, detailed datasets, reducing human error and enabling breakthroughs in reaction efficiency and selectivity.
Finally, Martin Fitzner (Merck KGaA) showcased the transformative potential of Bayesian optimization in industrial chemistry and materials science. He introduced BayBE, a Bayesian backend framework, which enables efficient optimization in low- to no-data regimes, leveraging chemical encodings and multi-objective approaches to tackle complex challenges.
Panel Discussion
A highlight of the event was the dynamic discussion during the session "Taking Simulations Back to Reality: New Dynamics between AI, Lab, and Robotics." Dr. Loïc Roch, co-founder and CTO of Atinary Technologies, set the tone with a thought-provoking reflection on the transformative potential of self-driving labs and their role in accelerating R&D. He highlighted how AI can streamline scientific processes, enabling researchers to work more efficiently while enhancing and augmenting their capabilities, rather than replacing them. Prof. Ross King and Dr. Jazmín Aboytes joined the dialogue, delving into the evolving relationship between simulations and experimental validation. Moderated by Dr. Bernd Ensing (UvA), the session explored opportunities and best practices spanning fundamental research to product development, creating an engaging exchange on the future of smart automation.
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Sponsorship
The second edition of ChemAI has been an incredible success, and we're excited to announce that the third edition will take place on 21 November 2025. To continue building on this momentum and make the event even more impactful, we invite your support. If you or your organization are interested in sponsoring ChemAI 2025, please contact us at info@acnetwork.nl
