Ilyes Batatia
- A foundation model for atomistic materials chemistry
2023/12/29 by Ilyes Batatia, Philipp Benner, Batatia, Ilyes +182 · 5 voices · 138 citations
Materials Science · Decision Sciences · #physics.chem-ph #cond-mat.mtrl-sci
- The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
2025/05/13 by Daniel S. Levine, Levine, Daniel S., Muhammed Shuaibi +43 · 6 voices · 24 citations
#physics.chem-ph
- The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
2022/05/13 by Ilyes Batatia, Batatia, Ilyes, Simon Batzner +15 · 57 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography
- MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules
2023/12/23 by Dávid Péter Kovács, Kovács, Dávid Péter, J. Harry Moore +20 · 1 voice · 39 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #Protein Structure and Dynamics #physics.chem-ph
- Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
2024/05/30 by Harveen Kaur, Flaviano Della Pia, Kaur, Harveen +15 · 13 citations
Chemistry · Materials Science · #Chemical Physics (physics.chem-ph) #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Thermal and Kinetic Analysis #thermodynamics and calorimetric analyses
- Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
2025/01/01 by Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva +23 · 1 voice · 5 citations
Materials Science · Computer Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Nuclear Materials and Properties
- A General Framework for Equivariant Neural Networks on Reductive Lie Groups
2023/05/31 by Ilyes Batatia, Batatia, Ilyes, Mario Geiger +9 · 3 citations
Computer Science · Earth and Planetary Sciences · #Computational Physics and Python Applications #FOS: Computer and information sciences #FOS: Physical sciences #High Energy Physics - Theory (hep-th) #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Seismic Imaging and Inversion Techniques #Seismology and Earthquake Studies
- Equivariant Matrix Function Neural Networks
2023/10/16 by Ilyes Batatia, Lars L. Schaaf, Batatia, Ilyes +9 · 1 citation
Computer Science · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Neural Networks and Reservoir Computing #Quantum many-body systems