Schreiner, Mathias
- Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials
2022/07/25 by Schreiner, Mathias, Bhowmik, Arghya, Vegge, Tejs +2 · 11 citations
#Artificial Intelligence (cs.AI) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences
- Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics
2023/05/29 by Mathias Schreiner, Ole Winther, Schreiner, Mathias +3 · 6 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Computer Science · #Machine Learning in Materials Science #Protein Structure and Dynamics #Gaussian Processes and Bayesian Inference
- Boltzmann priors for Implicit Transfer Operators
2024/10/14 by Juan Viguera Diez, Mathias Schreiner, Diez, Juan Viguera +5 · 1 voice · 7 citations
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #physics.chem-ph
- NeuralNEB -- Neural Networks can find Reaction Paths Fast
2022/07/20 by Schreiner, Mathias, Bhowmik, Arghya, Vegge, Tejs +2 · 2 citations
#Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG)
- Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics
2024/11/15 by Selma Moqvist, Weilong Chen, Moqvist, Selma +7 · 6 citations
Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences
- Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular Dynamics
2025/10/08 by Juan Viguera Diez, Mathias Schreiner, Diez, Juan Viguera +3 · 1 voice · 4 citations
Mathematics · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (stat.ML) #physics.chem-ph #stat.ML