Christina Schenk

Machine learning for materials discovery

Dr. Christina Schenk holds a Staff Scientist position at IMDEA Materials and leads the ML4Materials (Machine Learning for Materials Discovery) Lab. In this role, she collaborates with and supports several research groups at IMDEA Materials. She earned her B.Sc. (2011) and M.Sc. (2013) degrees in Applied Mathematics, followed by a Ph.D. in Mathematics (2018) from Trier University, Germany.

She joined IMDEA Materials in 2022 as a Research Associate. Since 2024, she has held the R3 Researcher Certificate qualification from the Spanish State Research Agency, recognising her as an established researcher. In 2025, she was awarded a Ramón y Cajal fellowship by the Spanish Ministry of Science. Prior to joining IMDEA Materials, Dr. Schenk held postdoctoral positions at Carnegie Mellon University (Pittsburgh, PA, USA) from 2018 to 2020, and at the Basque Center for Applied Mathematics (Bilbao, Spain) and Lawrence Berkeley National Lab (Berkeley, CA, USA) from 2020 to 2022. She maintained visiting and affiliate appointments at these latter institutions until 2023.

Dr. Schenk has made numerous contributions to mathematical models, methods, theoretical and numerical analysis, and algorithm and software development for a broad range of applications across disciplines collaborating with academia and industry reaching from food production to materials science.

These include 24+ publications (h-index: 8 (GoogleScholar)) and 1 software patent. Her engagement includes 52+ presentations (19 invited) at international conferences and institutions. In addition, she has developed several open-source tools, such as KIPET, BayFLUX, CASTRO and ACBICI, which support computational modelling and AI-driven decision-making.

Research Interests

Her research interests encompass a range of fundamental mathematical topics alongside practical solutions to industrial and societal challenges, currently focusing on materials science. These include mathematical model development, theoretical and numerical analysis, innovative simulation techniques, optimisation and design, as well as automation procedures.

A distinctive feature of her interdisciplinary work is the seamless integration of fundamental theoretical and numerical research with automated computational tools. In particular, she incorporates state-of-the-art and novel machine learning approaches combined with advanced uncertainty quantification and Bayesian methods to enhance model accuracy, provide robust probabilistic predictions, enable data-driven discovery, and accelerate solutions tailored to real-world and industrial problems, all while addressing wider societal impacts.

Key focus areas include:

  • Calibration and prediction of materials behavior for enhanced characterisation and design
  • Hybrid methods combining physics-based, data-driven, and probabilistic approaches
  • Advanced surrogate modeling techniques
  • Optimal experimental design through Bayesian optimisation and advanced design of experiments methodologies
  • Other process control and optimisation methods
  • 2025-present: Staff Scientist at IMDEA Materials Institute, Spain
  • 2025: Senior Research Associate at IMDEA Materials Institute, Spain
  • 2022-2024: Research Associate at IMDEA Materials Institute, Spain
  • 2020-2023: Affiliate Postdoctoral Fellow at Lawrence Berkeley National Lab, USA
  • 2022-2023: Visiting Fellow at Basque Center for Applied Mathematics (BCAM), Spain
  • 2020-2022: Postdoctoral Fellow at BCAM, Spain
  • 2018-2020: Postdoctoral Fellow at Carnegie Mellon University, USA
  • 2013-2018: Research Assistant at Trier University, Germany
  • 2012-2013: Research Assistant and Intern at Public Research Center Henri Tudor (now LIST), Luxembourg
  • 2013-2018: Dr. rer. nat. (Dr. of Natural Sciences) in Mathematics, Trier University, Germany
  • 2011-2013: M.Sc. in Applied Mathematics with Minor Subject Business Administration, Trier University, Germany
  • 2007-2011: B.Sc. in Applied Mathematics with Minor Subject Business Administration, Trier University, Germany
  • 2025: Ramón y Cajal Fellowship, Spanish Ministry of Science and Innovation
  • 2024: R3 Established Researcher Certificate, Spanish State Research Agency
  • 2024: Fifth Rank at Bayesian Optimization Hackathon, Project on “BO for Drug Discovery – What is the role of molecular representation?”, Acceleration Consortium, Online Event
  • 2019: STEM Faculty Launch Selected Participant and Travel Award Recipient, Worcester Polytechnic Institute, Worcester, MA, USA
  • 2019: International Conference on Continuous Optimization (ICCOPT) Travel Award Recipient, Berlin, Germany
  • 2015-2017: Mary-Kingsley Travel Award (Trier University Program) Recipient:
    • SIAM Conference on Control and Its Applications, Pittsburgh, PA, USA, 2017
    • SIAM Conference on Mathematics of Planet Earth, Philadelphia, PA, USA, 2016
    • 86th Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM), Lecce, Italy, 2015
  • 2015-2017: SIAM Student Travel Award Recipient:
    • SIAM Conference on Control and its Applications, Pittsburgh, PA, USA, 2017
    • SIAM Conference on Mathematics of Planet Earth, Philadelphia, PA, USA, 2016
  • 2025: Volunteer Teaching with Ankizy Gasy (Children of Madagascar) Foundation, Madagascar
  • 2025-present: Member of EU-MACE CA22123 COST (European Cooperation in Science & Technology) Action
  • 2024-present: Independent External Expert for COST
  • 2023: Volunteer Teaching with Supporting African Maths Initiatives (SAMI), Rwanda
  • 2020-present: Member of European Women in Mathematics (EWM)
  • 2020-present: Reviewer for several scientific journals such as Digital Discovery
  • 2017-present: Member of Engineers Without Borders
  • 2020-2022: Member of BCAM’s Gender Equality Commission
  • 2020-2022: Member of BCAM’s Maths and AI Interest Group
  • 2020-2022: Member of math-in network (Spain)
  • 2019-2020: Member of Association for Women in Mathematics (AWM), Student Chapter, Carnegie Mellon University
  • 2018-2020: Member of Carnegie Mellon Women’s Association, Carnegie Mellon University
  • 2018-2020: Member of Center for Advanced Process Decision Making, Carnegie Mellon University
  • 2017, 2019: Organiser of International Minisymposia at ICCOPT (Berlin, Germany) and SIAM CT (Pittsburgh, PA, USA) Conferences
  • 2017: Elected Member of the Faculty Council of Faculty IV at Trier University
  • 2016-2018: Associate Member of Research Training Group on Algorithmic Optimization, Trier University
  • 2014-2017: Webmaster of Society for Industrial and Applied Mathematics (SIAM) Student Chapter, Trier University
  • 2013-2018: Member of SIAM Student Chapter, Trier University
  • 2013-2014: Vice President of SIAM Student Chapter, Trier University
  • 2009-2012: Mentor in the Ada Lovelace Project (Girls for STEM Initiative), Trier University
  • 2004-2005: Participant in the business project “business@school”, an initiative of The Boston Consulting Group, Germany