Maite Alducin is Tenured Scientist of the Spanish Research Council at the Materials Physics Center in San Sebastián since 2007. Her research has focused on modeling and understanding diverse dynamical aspects of the interaction atoms and molecules with surfaces, including reactive and nonreactive elementary processes and photoinduced reactions, and paying special attention on the non-adiabatic processes and the energy dissipation channels that can drastically change the output of the dynamics. The methodology she employs to simulate the complex gas/surface dynamics relies on density functional theory and combines ab initio molecular dynamics together with the development of accurate neural network-based multidimensional potential energy surfaces.

Professor Amanda Barnard is one of Australia’s most highly awarded computational scientists. She currently leads research at the interface of computational modeling, high performance supercomputing, and applied machine learning and artificial intelligence (AI). She was awarded her BSc (Hons) in applied physics in 2000, her PhD in theoretical condensed matter physics in 2003, and DSc in 2020 from RMIT University. After graduating she accepted a Distinguished Postdoctoral Fellow in the Center for Nanoscale Materials at Argonne National Laboratory (USA, 2003-2005), and the prestigious Violette & Samuel Glasstone Fellow at the University of Oxford (UK) with an Extraordinary Research Fellowship at The Queen’s College (2005-2008). Prior to joining ANU she was an ARC QEII Fellow, Office of the Chief Executive (OCE) Science Leader, and then Chief Research Scientist in Data61 at CSIRO (2009-2020). With more than 20 years experience in high performance computing and computational modeling and informatics, Prof Barnard sits on boards for various institutions. She has been recognised for leadership, and has been awarded in five scientific disciplines. She is a Fellow of the Australian Institute of Physics (FAIP), the Royal Society of Chemistry (FRSC), and in 2022 was appointed a Member the Order of Australia (AM).

Silvana Botti is Professor for Theoretical Physics at the Ruhr University Bochum and head of the department for Computational Design of Functional Interfaces at the Research Center Future Energy Materials and Systems of the Research Alliance Ruhr since 2023. After receiving her PhD in Physics in 2002 from the University of Pavia, Italy, she was Marie-Curie Fellow at the Ecole Polytechnique, Paris-Saclay University in France, where she was appointed CNRS Research Scientist in 2004. In 2008 she moved to the University of Lyon and in 2014 to the Friedrich-Schiller University Jena, Germany. She has joined in 2023 the newly established Research Center of Future Energy Materials and Systems in Bochum. Her research activities focus on data-driven computational materials design, as well as on the development and application of many-body treatments for theoretical spectroscopy. She is associate editor of npj Computational Materials and member of the advisory board of Digital Discovery (Royal Society of Chemistry).

Juan's research interests lie at the intersection of computational condensed matter physics, quantum computing, and machine learning. He obtained his PhD in Physics from SISSA, the International School for Advanced Studies in Italy. Subsequently, he held positions as a Postdoctoral Fellow at Georgetown University, a Postdoctoral Fellow at the Perimeter Institute, a Research Scientist at D-Wave Systems Inc., and a Research Scientist at the Vector Institute. Since 2024, he has been an Associate Professor of Computational Physics at ETH.

I just moved to Institute of Science and Technology (IST) Austria as a Tenure-Track Assistant Professor on September 2021. Before I was a Departmental Early Career Fellow in the Computer Laboratory, University of Cambridge (11/2020– 08/2021), and a Junior research fellow at Trinity College (03/2019-). I did a PhD (09/2014–02/2019) in Materials Science at École Polytechnique Fédérale de Lausanne (EPFL), supervised by Michele Ceriotti, a Master's degree in The University of Hong Kong, and a joint Bachelor's degree in The University of Hong Kong & Shanghai Jiao Tong University.

Dr. Kamal Choudhary holds the position of Staff Scientist within the Material Measurement Laboratory at the National Institute of Standards and Technology (NIST) in Maryland, USA. He received his PhD in materials science and engineering from University of Florida in 2015 and then joined NIST. His research interests are focused on atomistic materials design using classical, quantum, and machine learning methods. In particular, he has developed the JARVIS database and tools (https://jarvis.nist.gov/) that are used by thousands of researchers all around the world. He is an associate editor for the journals: Nature NPJ Computational Materials and Scientific Data. He has published more than 70 research articles in various reputed journals and is an active member of TMS, APS, and MRS societies.

Giulia Cisotto is Assistant Professor at the Department of Informatics, Systems and Communications of the University of Milano-Bicocca in Milan (Italy). She joined the REDSLab in January 2023. Before, she was post-doctoral Research Fellow (2015-2019) and Assistant Professor (2019-2022) at the Department of Information Engineering of the University of Padova in Padua (Italy) and Research Associate (2014-2015) at the Department of Biosciences and Informatics of Keio University in Tokyo (Japan).

Gabor Csanyi is Professor of Molecular Modelling in the Engineering Laboratory at the University of Cambridge. After a degree in mathematics at Cambridge and a PhD in computational physics at MIT, he did a postdoc in the Cavendish Laboratory before taking up a faculty position in Engineering. He has been working on applying machine learning to quantum mechanics for 15 years, focussing on chemical representations, encoding symmetries, and force fields - originally for materials and more recently for organic molecules.

Professor Gianaurelio Cuniberti holds since 2007 the Chair of Materials Science and Nanotechnology at the Technische Universität Dresden (TU Dresden) and the Max Bergmann Center of Biomaterials in Dresden, Germany. He is a member of the TU Dresden School of Engineering Sciences (Materials Science) and of the School Science (Physics). He studied Physics at the University of Genoa, Italy (where he got his B.Sc. and M.Sc.) and obtained his Ph.D. in 1997 at the age of 27 in a collaboration between the University of Genoa and the University of Hamburg, Germany. He was visiting scientist at MIT and the Max Planck Institute for the Physics of Complex Systems Dresden. From 2003 to 2007, he was the head of a Volkswagen Foundation Research Group at the University of Regensburg, Germany. His research activity is internationally recognized in more than 400 scientific journal papers to date. He initiated and organized numerous workshops, schools, and conferences and took part in international research training networks, offering extensive opportunities for young scientists. He has given plenary and invited talks at numerous international meetings. He serves as a referee for numerous high-impact journals, and for several funding research institutions including among others the EU, the German Science Foundation (DFG), the USA National Science Foundation (NSF), the German Israeli Foundation (GIF), and the Alexander von Humboldt Foundation. He received several talent scholarships and awards including the Max Planck Society Schloeßmann award (2001) and the VolkswagenStiftung Research Group Individual Grant (2003). He is a member of several scientific organizations and a corresponding member of the Umbrian Academy of Sciences. Gianaurelio Cuniberti is an Honorary Professor at the Division of IT Convergence Engineering of POSTECH, the Pohang University of Science and Technology since 2009, since 2011 Adjunct Professor for the Department of Chemistry at the University of Alabama, and since 2019 Guest Professor at SJTU. In 2018 he became a faculty member of the transcampus between TU Dresden and King’s College London. Professor Gianaurelio Cuniberti is an elected member of the European Academy of Sciences, of the Academia Europaea and of the Germany National Academy of Science and Engineering (acatech).

Volker Deringer is Associate Professor of Theoretical and Computational Inorganic Chemistry at the University of Oxford. His group’s research is focused on understanding the connections between atomic-scale structure and properties in amorphous functional materials, primarily driven by emerging machine-learning-based simulation methods. Volker studied chemistry at RWTH Aachen University (Germany) and obtained his doctorate in 2014. Subsequently, he moved to the University of Cambridge, where he held research fellowships from the Alexander von Humboldt Foundation (2015–2017) and the Leverhulme Trust (2017–2019). He took up his Associate Professorship at Oxford in September 2019, together with a Tutorial Fellowship at St Anne's College, Oxford.

Andrea C. Ferrari earned a PhD in electrical engineering from Cambridge University, after a Laurea in nuclear engineering from Politecnico di Milano, Italy. He is Professor of Nanotechnology and the Director of the Cambridge Graphene Centre and of the EPSRC Centre for Doctoral Training in Graphene Technology. He is Fellow of Pembroke College, the American Physical Society, the Institute of Physics and the Materials Research Society. His research interests include nanomaterials growth, modelling, characterization, and devices. He was awarded the Royal Society Brian Mercer Award for Innovation, the Marie Curie Excellence Award, the Philip Leverhulme Prize, The EU-40 Materials Prize, The Royal Society Wolfson Research Merit Award. He is also the Chairman of the Executive Board of the EU Graphene Flagship

Associate Professor Kedar Hippalgaonkar is a NRF Fellow (Class of 2021) and a joint appointee with the Materials Science and Engineering Department at Nanyang Technological University (NTU) and as a Principal Scientist at the Institute of Materials Research and Engineering (IMRE) at the Agency for Science Technology and Research (A*STAR). He led the Accelerated Materials Development for Manufacturing (AMDM) program from 2018-2024 focusing on the development of new materials, processes and optimization using Machine Learning, AI and high-throughput computations and experiments in functional materials. He is the co-founder of Xinterra, Inc.

Sergei V. Kalinin is corporate fellow at the Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory. His research interests include atom by atom fabrication, application of machine learning and artificial intelligence in atomically resolved and mesoscopic imaging to guide the development of advanced materials for energy and information technologies, as well as coupling between electromechanical, electrical, and transport phenomena on the nanoscale. He received his Ph.D. from the University of Pennsylvania in 2002, followed by a Wigner fellowship at ORNL (2002-2004). He is a recipient of the Blavatnik National Awards for Young Scientists (2018); RMS medal for Scanning Probe Microscopy (2015); Presidential Early Career Award for Scientists and Engineers (PECASE) (2009); IEEE-UFFC Ferroelectrics Young Investigator Award (2010); Burton medal of Microscopy Society of America (2010); ISIF Young Investigator Award (2009); American Vacuum Society Peter Mark Memorial Award (2008); R&D100 Awards (2008 and 2010); Ross Coffin Award (2003); Robert L. Coble Award of American Ceramics Society (2009); and a number of other distinctions. He has published more than 500 peer-reviewed journal papers, edited 4 books, and holds more than 10 patents. He has organized numerous symposia (including symposia on Scanning Probe Microscopy on Materials Research Society Fall meeting in 2004, 2007, and 2009) and workshops (including International workshop series on PFM and Nanoferroelectrics), and acted as consultant for companies such as Intel and several Scanning Probe Microscopy manufacturers. He is also a member of editorial boards for several international journals, including Nanotechnology, Journal of Applied Physics/Applied Physics Letters, and recently established Nature Partner Journal Computational Materials.

Boris Kozinsky studied at MIT for his B.S. degrees in Physics, Mathematics, and Electrical Engineering and Computer Science, and received his PhD degree in Physics also from MIT. He then worked at Bosch Research where he established the atomistic computational materials design team. 5 years ago, he started teaching Computational Materials Science at the Harvard School of Engineering and Applied Sciences. His research group combines physics, chemistry, math and computer science to develop methods for using computers to design materials for energy storage and conversion and to understand how atoms and electrons determine their properties.

Nicola Marzari has a "Laurea" degree in Physics from the University of Trieste (1992), and a PhD in physics from the University of Cambridge (1996). He moved to the US as an NSF postdoctoral fellow (Rutgers University, 1996-98), and then as a research scientist first at the Naval Research Laboratory (1998-99) and Princeton University (1999-01). In 2001, he was named assistant professor in computational material science at the Massachusetts Institute of Technology, where he was promoted to associate professor in 2005, and named Toyota Chair of Materials Engineering in 2009. After 10 years at MIT, Nicola Marzari joined the University of Oxford, as its first Statutory (University) Professor of Materials Modelling, and as Director of the Materials Modeling Laboratory.

Professor Sir Konstantin ‘Kostya’ Novoselov FRS was born in Russia in August 1974. He has both British and Russian citizenship. He is best known for isolating graphene at The University of Manchester in 2004, and is an expert in condensed matter physics, mesoscopic physics and nanotechnology. He was awarded the Nobel Prize for Physics in 2010 for his achievements with graphene. Kostya is Langworthy Professor of Physics and Royal Society Research Professor at The University of Manchester.He graduated from The Moscow Institute of Physics and Technology and undertook his PhD studies at The University of Nijmegen in the Netherlands before moving to The University of Manchester in 2001. Professor Novoselov has published more than 250 peer-reviewed research papers

Professor Sir Konstantin ‘Kostya’ Novoselov FRS was born in Russia in August 1974. He has both British and Russian citizenship. He is best known for isolating graphene at The University of Manchester in 2004, and is an expert in condensed matter physics, mesoscopic physics and nanotechnology. He was awarded the Nobel Prize for Physics in 2010 for his achievements with graphene. Kostya is Langworthy Professor of Physics and Royal Society Research Professor at The University of Manchester.He graduated from The Moscow Institute of Physics and Technology and undertook his PhD studies at The University of Nijmegen in the Netherlands before moving to The University of Manchester in 2001. Professor Novoselov has published more than 250 peer-reviewed research papers

Prof. Karsten Reuter is Director of the Theory Department of the Fritz Haber Institute (FHI) of the Max Planck Society in Berlin, Germany. He specifically works on multiscale models that combine predictive-quality first-principles techniques with coarse-grained methodologies and machine learning to achieve microscopic insight into the processes in working catalysts and energy conversion devices. Karsten did his doctoral studies on theoretical surface physics in Erlangen, Madrid and Milwaukee. Following research experiences at the FHI in Berlin and the FOM Institute in Amsterdam, he headed an independent Max Planck Research Group. From 2009 to 2020 he was Chair for Theoretical Chemistry at the Technical University of Munich (TUM). He recently held visiting professorships at Stanford (2014), MIT (2018), and Imperial College London (2019), and is a Distinguished Affiliated Professor at TUM as well as Honorary Professor at the Free University and Humboldt University in Berlin.

Marin Soljačić is a Professor of Physics at MIT. He is a recipient of many awards, including Adolph Lomb medal from the Optical Society of America (2005), the TR35 award of the Technology Review magazine (2006), MacArthur fellowship “genius” grant (2008), Blavatnik National Award (2014), Max Born award of Optica (2023). He was also Highly Cited Researcher according to WoS for 2019,2020,2021,2022&2023.

Anatole is a Full Professor at University of Toronto, the Ed Clark Chair of Advanced Materials, and a CIFAR AI chair at the Vector Institute, Canada. In 2022, he became a Visiting Professor at the Machine Learning group at TU Berlin, after serving as a Full Professor of Computational Materials Discovery at the Faculty of Physics, University of Vienna, Austria from 2020 to 2022. Prior to that, Anatole was awarded tenure and a promotion to Associate Professor of Physical Chemistry at the Department of Chemistry at the University of Basel in 2019, after he had returned as a Tenure Track Assistant Professor from the Free University of Brussels (where he served briefly as an Associate Professor in 2016). He was a Swiss National Science Foundation Assistant Professor in the Institute of Physical Chemistry at the Department of Chemistry at the University of Basel from 2013-2015. Prior to that he was a member of scientific staff at the Argonne National Laboratory’s Leadership Computing Facility in Illinois which hosts one of the world’s largest supercomputers accessible to open science and research. In spring 2011 he chaired the 3 months program, “Navigating Chemical Compound Space for Materials and Bio Design”, at the Institute for Pure and Applied Mathematics, UCLA, California. From 2007 to 2010 he was a Distinguished Harry S. Truman Fellow at Sandia National Laboratories, New Mexico. Anatole carried out postdoctoral research at the Max-Planck Institute for Polymer Research (2007) and at New York University (2006). He received a PhD in computational chemistry from EPF Lausanne in 2005. He performed his diploma thesis work at ETH Zuerich and the University of Cambridge (UK). He studied chemistry at ETH Zuerich, the Ecole de Chimie, Polymers, et Materiaux in Strasbourg, and the University of Leipzig.

Wolfgang Wenzel is group leader of the multiscale materials modeling group at the Institute of Nanotechnology at the Karlsruhe Institute of Technology (www.int.kit.edu/nanosim). He is interested in the development and application of theoretical and computational methods to understand nanostructure formation and function, with applications in organic electronics, carbon-based materials and battery materials.  He is teaching at the department of physics of Karlsruhe Institute of Technology, the coordinator of the joint lab virtual materials design of the Helmholtz association, the speaker of the materials science center of KIT, where he leads efforts to develop the research agenda of the Helmholtz materials programs towards information driven materials research. At the national and European level, he has fulfilled many functions, including membership of the advisory board of the Gauss Alliance of German supercomputer centers, the European Materials Modeling Council and participation in the Battery2030+ initiative. He has authored over 400 peer-reviewed scientific publications and participated in the development of 5 patents and one spin-off company.