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Wed 09 |
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Thu 10 |
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Chairperson: Silvana Botti (Ruhr University Bochum, Germany) |
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09:00-09:15 |
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Optimizing AI-Enhanced Neural Network Subroutines for Plasticity in FEM |
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Jesús Oroya,
Advanced Material Simulation, Spain |
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09:15-09:30 |
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A Neural Network architecture for data-driven symmetry discovery and inverse design, with application to twistoptics |
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Luis Martín-Moreno,
Instituto de Nanociencia y Materiales de Aragón, Spain |
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09:30-09:45 |
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Physics-informed neural networks for coupled Allen-Cahn and Cahn-Hilliard phase field problems |
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Sergio Lucarini,
BCMaterials, Spain |
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09:45-10:05 |
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INVITED |
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Novelty-Generating Materials as a Substrate for Open-Ended Computation |
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Andrey Ustyuzhanin,
Constructor University, Germany |
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10:05-10:20 |
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Materials Platform for Data Science: A 10 Years Success Story |
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Evgeny Blokhin,
Tilde MI & Materials Platform for Data Science, Estonia |
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10:20-10:35 |
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Advancing Digital Workflows in Material Science: Integrating AI into scientific workflows with the MaterialDigital Initiative |
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Jörg Schaarschmidt,
Karlsruhe Institute of Technology , Germany |
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10:35-11:35 |
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Coffee Break / Poster Session / Exhibition |
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Chairperson: Sonia Conesa Boj (TU Delft , The Netherlands) |
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11:35-11:55 |
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INVITED |
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Predicting the atomic-scale structure of disordered materials with machine-learning potentials and experimental constraints |
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Miguel Caro,
Aalto University, Finland |
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11:55-12:15 |
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INVITED |
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Computational materials science with machine learning: from data to insights |
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Silvana Botti,
Ruhr University Bochum, Germany |
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12:15-12:30 |
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Advancing machine learning for organic material simulations with quantum accuracy |
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Leonardo Medrano Sandonas,
Dresden University of Technology, Germany |
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12:30-12:50 |
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INVITED |
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Prediction rigidities for machine learning models in material science |
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Sanggyu Chong,
EPFL, Switzerland |
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Advanced Materials Program in Spain
AM@ESP |
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Chairperson: Ricardo Diez Muiño (DIPC & Ikerbasque, Spain) |
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09:00-09:15 |
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Ricardo Diez Muiño (DIPC & Ikerbasque, Spain)
Brief overview of the "Complementary R&D&I Plan for Advanced Materials" in Spain |
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09:15-09:40 |
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INVITED |
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Automated Atomic Scale Data Analysis and Modelling for (Scanning) Transmission Electron Microscopy |
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Jordi Arbiol,
Institut Català de Nanociència i Nanotecnologia ICN2, Spain |
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09:40-10:05 |
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INVITED |
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Accelerating Advanced Energy Materials Discovery with AI and Modern Characterization Tools
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María Carmen Asensio,
Universidad de Valencia, Spain |
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10:05-10:30 |
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INVITED |
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Optimizing Hydrogel Synthesis for Customized Applications: An Interactive App for Practitioners |
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Irene García Camacha,
Universidad de Castilla - La Mancha, Spain |
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10:30-11:40 |
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Coffee Break / Poster Session / Exhibition |
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11:40-12:05 |
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INVITED |
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From Simulation to Autonomous Laboratory Preparation: ML-Driven Discovery of Porous Materials and Their Composites |
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Maciej Haranczyk ,
IMDEA Materials, Spain |
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12:05-12:30 |
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INVITED |
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A Neural Network architecture for data-driven symmetry discovery and inverse design, with application to twistoptics |
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Luis Martín-Moreno,
Instituto de Nanociencia y Materiales de Aragón, Spain |
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12:30-12:55 |
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INVITED |
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Understanding crystallization with atomistic machine learning and simulation |
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Pablo Piaggi,
CIC nanoGUNE, Spain |
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12:50-14:00 |
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Cocktail Lunch (offered by AI4AM2025 organisers) |
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14:00-14:30 |
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Poster Session 2 / Exhibition |
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Parallel Session - PhD Students I |
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Chairperson: Luis Martín-Moreno (Instituto de Nanociencia y Materiales de Aragón, Spain) - TBC |
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14:30-14:40 |
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Accelerated Discovery of Perovskite Solid Solutions through unsupervised material fingerprints and Automated Materials Synthesis |
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Mojan Omidvar,
Queen Mary Univeristy of London, UK |
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14:40-14:50 |
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Reinforcement Learning-Assisted Ferroelectric Domain Wall Design Using a Machine Learning PhaseField Surrogate |
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Kevin Alhada-Lahbabi,
INSA Lyon, France |
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14:50-15:00 |
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Machine learning force fields for accurate defect calculations |
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Irea Mosquera-Lois,
Imperial College London, UK |
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15:00-15:10 |
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Revealing Structure-Property Relationships in Amorphous Boron Nitride Using Machine-Learned Potentials |
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Onurcan Kaya,
Catalan Institute of Nanoscience and Nanotechnology, Spain |
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15:10-15:20 |
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Towards a data-driven multiscale framework for quantum-mechanical investigation of elastic properties of Al-Mg-Zr alloys |
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Lukas Volkmer,
University of Technology Dresden, Germany |
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15:20-15:30 |
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Adapting hybrid density functionals with machine learning |
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Danish Khan,
University of Toronto, Canada |
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15:30-15:40 |
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Automated Workflows and Machine Learning models for X-ray spectra simulations: applications to Li-ion battery materials |
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Michael Alejandro Hernandez Bertran,
Istituto Nanoscienze, Consiglio Nazionale delle Ricerche CNR, Italy |
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15:40-15:50 |
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Deep Learning the Fock Matrix in the Atomic Orbital Basis for extended π-conjugated molecules within a Self-Consistent Framework |
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Adam Coxson,
University of Liverpool, UK |
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Parallel Session - PhD Students II |
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Chairperson: Miguel Caro (Aalto University, Finland) |
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14:30-14:40 |
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Unveiling 3D Geometries in LLMs: The Representation and Recall of Periodic Elements |
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Ge Lei,
Imperial College London, UK |
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14:40-14:50 |
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Neural-network wave functions for quantum many-body problems |
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Sebastian Roca-Jerat,
Instituto de Nanociencia y Materiales de Aragón (CSIC-Universidad de Zaragoza), Spain |
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14:50-15:00 |
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Prediction of microstructural representativity from a single image |
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Amir Dahari,
Imperial College London, UK |
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15:00-15:10 |
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Optimizing Active Learning Strategies for Neural Network Potentials in Catalyst Characterization Workflows |
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Pol Sanz,
Institute of Chemical Research of Catalonia (ICIQ), Spain |
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15:10-15:20 |
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Smart Design of Thermoplastic Vulcanizate Products: Linking Process to Performance via Machine Learning |
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Héctor Lobato,
Leartiker, Spain |
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15:20-15:30 |
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aquaDenoising: AI-Enhancement of in situ Liquid Phase STEM Video for Automated Quantification of Nanoparticles Growth |
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Adrien Moncomble,
Université Paris Cité - MPQ, France |
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15:30-15:40 |
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Developing Accurate Exchange-Correlation Functionals through Physics-Informed Machine Learning |
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Sara Navarro,
Catalan Institute of Nanoscience and Nanotechnology, Spain |
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15:40-15:50 |
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Modelling of complex Fe-C systems for radiation applications with MLIAPs |
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Pedro Julián Delgado Galindo,
IFMIF-DONES España, Spain |
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15:50-16:20 |
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Coffee Break / Poster Session / Exhibition |
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Parallel Session – Seniors I |
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Chairperson: Maria Fernandez-Serra (Stony Brook University, USA) |
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16:20-16:35 |
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AI-Enhanced Hybrid Modeling for Optimizing Polymeric Yarn Manufacturing Processes |
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Daniel Araya Matilla,
Advanced Material Simulation, Spain |
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16:35-16:50 |
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Leveraging reticular chemistry to develop topology-informed descriptors of nanoporous materials |
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Clara Kirkvold,
University of Birmingham, UK |
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16:50-17:05 |
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Teaching oxidation states to neural networks |
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Cristiano Malica,
University of Bremen, Germany |
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17:05-17:20 |
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Advancing Quantum Dot Simulations: from DFT insights to Machine Learning |
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Ivan Infante,
BCMaterials, Spain |
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17:20-17:35 |
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Machine Learning Assisted Discovery of Materials for Hydrogen Energy |
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Yuting Li,
Khalifa University, United Arab Emirates |
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17:35-17:50 |
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Modeling Molecular Crystals with Machine Learning Interatomic Potentials |
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Ivor Lončarić,
Rudjer Boskovic Institute, Croatia (Hrvatska) |
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17:50-18:05 |
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Physics Informed Neural Networks for Thermal Insulation Material Ageing Estimation |
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Jose Ignacio Aizpurua,
University of the Basque Country, Spain |
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18:05-18:20 |
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Optimal transfer learning strategies for predicting material properties |
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Sai Gautam Gopalakrishnan,
Indian Institute of Science, India |
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18:20-18:35 |
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Symbolic regression in material science and engineering |
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Evgeniya Kabliman,
University of Bremen / Leibniz Institute for Materials Engineering – IWT, Germany |
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Parallel Session – Seniors II |
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Chairperson: Andrey Ustyuzhanin (Constructor University, Germany) |
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16:20-16:35 |
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Transport mechanism of solid-state electrolytes via machine learning potentials at hybrid DFT level |
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Davide Tisi,
EPFL, Switzerland |
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16:35-16:50 |
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Autonomous exploration of new alloy chemistries using a Material Acceleration Platform (MAP) |
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Özlem Özcan Sandikcioglu,
Federal Institute for Materials Research and Testing (BAM), Germany |
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16:50-17:05 |
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Combining DFT and Machine Learning to Enhance the Screening of Oxygen Evolution Reaction Catalysts |
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Lucas Garcia Verga,
Imperial College London, UK |
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17:05-17:20 |
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Active learning based optimization of bainit steels based on probabilistic hybrid modeling |
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Jürgen Spitaler,
Materials Center Leoben Forschung GmbH, Austria |
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17:20-17:35 |
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Exploring the opportunities in strain engineering: from introducing flexibility in rigid MOFs to classifying elusive amorphous states |
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Sven Rogge,
Center for Molecular Modeling, Ghent University, Belgium |
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17:35-17:50 |
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Automated high-throughput computational workflows with Taskblaster |
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Ask Hjorth Larsen,
CAMD, Technical University of Denmark, Denmark |
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17:50-18:05 |
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NOMAD: A Distributed Platform for FAIR and AI-Ready Solar Cell Research |
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Jose Marquez Prieto,
Humboldt University of Berlin, Germany |
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18:05-18:20 |
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Data-driven design of hydrogen solubilities in metallic alloys |
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Tilmann Hickel,
BAM Federal Institute for Materials Research and Testing, Germany |
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18:20-18:35 |
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Machine learning for automated categorizing various defect types in KOH-etched microscopy images of 4H-SiC wafers |
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Binh Duong Nguyen,
Forschungszentrum Juelich GmbH, Germany |
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Chairperson: Jean-Christophe Charlier (UCLouvain, Belgium) |
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14:30-15:00 |
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INVITED |
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The electronic-structure genome of inorganic materials |
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Nicola Marzari,
EPFL, Switzerland |
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15:00-15:20 |
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INVITED |
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Machine Learning from the Large Hadron Collider to van der Waals Materials |
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Sonia Conesa Boj,
TU Delft
, The Netherlands |
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15:20-15:40 |
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INVITED |
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How artificial intelligence can help in an unusual detection of ions in sweat by graphene oxide and hexacyanoferrate modified electrodes |
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Chiara Zanardi,
Ca´ Foscari University of Venice , Italy |
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15:40-16:20 |
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Coffee Break / Poster Session / Exhibition |
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16:20-16:40 |
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INVITED |
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Towards data engineering and model selection in predictive regression of 2D materials properties |
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Minh Tuan Dau,
Université Côte d’Azur, CNRS, CRHEA, France |
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16:40-17:00 |
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INVITED |
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Equivariant AI-based models for accurate electronic Hamiltonians |
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José-Hugo Garcia,
ICN2, Spain |
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17:00-17:15 |
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Uncertainty-informed transferable deep learning potentials for simulating BeF2-LiF system |
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Shubhojit Banerjee,
UML, USA |
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17:15-18:15 |
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Round Table: AI for experimental and theoretical research |
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