Advanced computing, quantum algorithms, and data-driven approaches for science, technology and engineering

Project Information

AQTIVATE

Grant agreement ID: 101072344

DOI

10.3030/101072344

EC signature date 6 July 2022

Start date 1 March 2023

End date 28 February 2027

Funded under

• Marie Skłodowska-Curie Actions (MSCA)

Total cost

No data

EU contribution

€ 3 891 441,60

Coordinated by

UNIVERSITY OF CYPRUS
Cyprus

Periodic Reporting for period 1 - AQTIVATE (Advanced computing, quantum algorithms, and data-driven approaches for science, technology and engineering)

Reporting period: 2023-03-01 to 2025-02-28

Summary of the context and overall objectives of the project

The joint doctoral project "Advanced computing, Quantum Algorithms, and data-Driven Approaches for Science, Technology, and Engineering (AQTIVATE)" provides an interdisciplinary training program for 15 Doctoral Candidates. Through this program, candidates will develop expertise in high-performance computing, scalable algorithm development, machine learning techniques, and quantum computing, applying these skills to research challenges in physics, engineering, and biology.
AQTIVATE brings together nine degree-awarding institutions (DAIs) and four major research centers, including four national supercomputing centers in Cyprus, Germany, Italy, and Sweden. The program will offer joint degrees between at least two DAIs, fostering strong collaboration across institutions.

The training program and research projects are designed to be highly interdisciplinary, ensuring that each Doctoral Candidate completes a placement in industry and/or a supercomputing center. This approach exposes the doctoral candidates to diverse work environments, equipping them with both theoretical and practical experience. By integrating cutting-edge methodologies and engaging leading experts from various disciplines across Europe, AQTIVATE delivers an innovative doctoral program that extends beyond the scope of a traditional university curriculum. This combination of formal instruction, hands-on training, and exposure to multiple research and work settings aims to produce highly skilled graduates with outstanding career prospects in both academia and industry. These graduates will be well-positioned to drive advancements in their fields, developing disruptive solutions through their expertise in advanced computing and quantum technologies.
AQTIVATE aligns with Europe's strategic investments in supercomputing and quantum computing, addressing the urgent need for new algorithms, software development, and skilled professionals. By cultivating the next generation of researchers, the program ensures that Europe remains at the forefront of digital innovation, high-performance computing, and quantum technologies for scientific research and technological advancement.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

In its first two years, AQTIVATE has successfully completed the recruitment and enrollment of 15 highly qualified Doctoral Candidates across its Degree Awarding Institutions (DAIs). Each candidate has been fully integrated into their respective doctoral programs, ensuring a strong foundation for their interdisciplinary research and training. As part of its commitment to delivering comprehensive and high-quality training, AQTIVATE has successfully conducted an intensive training program comprising:

Three 3-week-long workshops covering advanced computing, quantum algorithms, and machine learning applications.
Three 1-week thematic workshops focusing on specialized topics relevant to the doctoral candidates' research projects.
Two additional workshops on:
Societal Challenges: Gender and Sustainability – addressing the role of responsible research and innovation.
Transferable Skills for Business Development and Innovation – equipping researchers with essential skills for industry and entrepreneurship.

Despite being in only their second year of graduate studies, the doctoral candidates have demonstrated remarkable progress in their research projects. Their outstanding contributions have already led to three published scientific papers, with an additional three currently under review for publication (see https://aqtivate.ucy.ac.cy/research-outputs/ for the details). Moreover, several other research manuscripts are in the final stages of preparation, reflecting the high research output and collaborative efforts within AQTIVATE. Beyond publications, most of the doctoral candidates have actively participated in international conferences, presenting their research findings to the global scientific community.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

AQTIVATE operates within a cross-disciplinary framework, benefiting diverse fields in computational sciences and engineering through its methodological developments. The project has direct impact in the areas of physics, computational fluid dynamics and life sciences. In particular:
Physics: Advanced algorithms enable unprecedented accuracy in LQCD simulations, aiding the evaluation of hadron quantities and informing experimental designs at EIC.
Computational Fluid Dynamics: Data-driven and physics-informed ML models can optimize turbulent flow modelling and improve dynamical outputs. Wetting hydrodynamics insights will support surface design and practical applications like microfluidics and energy harvesting.
Life Sciences: AI-driven modelling of molecular structures and interactions provide deeper insights into protein-protein binding processes and enable quantitative predictions of drug affinity, complementing recent advances like AlphaFold2.

Other scientific areas that benefit from the project are:
GROMACS Enhancements: Methods developed in AQTIVATE are improving the widely used MD simulation software, adding functionalities such as unprecedented timescale simulations, ML/MM integration and ML-driven QM potential training.
Data Assimilation and Metrics: DC5’s work on turbulent flow problems is enhancing simulations in atmospheric and oceanic sciences, with broader implications for weather forecasting.
Physics-Informed ML: Advance computational modelling is developing by embedding physical constraints into ML, leading to more interpretable, energy-efficient models requiring less training data.
Algorithm Development: State-of-the-art algorithms are developing for emerging architectures like pre-exascale machines and quantum computers, with applications across domains.

AQTIVATE has significant economic and technological impacts by advancing HPC, ML, and QC, which are shaping Europe’s digital future. Research on innovative algorithms and software optimized for modern hardware are expected to reduce costs and time for developing new technologies and improve processes in real-world applications. These include computational drug discovery, designing novel materials, improving weather forecasts, creating efficient transport vehicles, and developing water-harvesting surfaces to address water scarcity. The project’s outcomes also benefit ML developers by providing highly controlled simulation datasets to inform and benchmark new AI methods for deployment on less controllable datasets.

Finally AQTIVATE has significant societal impacts by training fellows with advanced mathematical and computational skills applicable to various sectors that influence society. These include predicting extreme weather conditions and contributing to the energy sector, both of which are vital for implementing policies to mitigate climate change. Quantum Information Science and Technology, a rapidly growing research frontier, holds immense innovation potential and spans multiple domains. Fellows trained in QC are expected to be highly sought after for transformative applications, such as life sciences and drug design, which can have profound effects on healthcare. Additionally, AQTIVATE is addressing disparities in HPC and QC expertise across Europe by transferring knowledge and harmonizing skill levels. This harmonization contributes to a more cohesive and innovative European society. To maximize its expected outcomes and impacts, AQTIVATE has developed a dissemination and exploitation plan.

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