Pascal Friederich

1. Graph neural networks for materials science and chemistry
   2022/01/01 by Patrick Reiser, Reiser, Patrick, Marlen Neubert +19 · 41 citations
   Computer Science · Materials Science · #Advanced Graph Neural Networks #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Graph Theory and Algorithms #Machine Learning (cs.LG) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
2. What is missing in autonomous discovery: Open challenges for the community
   2023/04/21 by Phillip M. Maffettone, Pascal Friederich, Maffettone, Phillip M. +35 · 6 citations
   Computer Science · Decision Sciences · #FOS: Physical sciences #IoT and Edge/Fog Computing #Materials Science (cond-mat.mtrl-sci) #Mobile Crowdsensing and Crowdsourcing #Scientific Computing and Data Management
3. Molecular Dynamics of Alanine Dipeptide, Alanine Tetrapeptide, and Alanine Hexapeptide in Implicit Solvent
   2025/01/31 by Henrik Schopmans, Schopmans, Henrik, Pascal Friederich +1 · 6 citations
   Engineering · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #FOS: Computer and information sciences #Lattice Boltzmann Simulation Studies #Machine Learning (cs.LG)
4. opXRD: Open Experimental Powder X-ray Diffraction Database
   2025/03/07 by Daniel Hollarek, Henrik Schopmans, Hollarek, Daniel +45 · 1 voice · 1 citation
   #cond-mat.mtrl-sci #cs.LG
5. Global Concept Explanations for Graphs by Contrastive Learning
   2024/04/25 by Jonas Teufel, Teufel, Jonas, Pascal Friederich +1 · 1 citation
   Computer Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #Bayesian Modeling and Causal Inference #FOS: Computer and information sciences #Machine Learning (cs.LG) #Topic Modeling
6. PAL -- Parallel active learning for machine-learned potentials
   2024/11/30 by Chen Zhou, Zhou, Chen, Marlen Neubert +13 · 1 citation
   Computer Science · Engineering · #Machine Learning and Algorithms #Neural Networks and Applications #Fault Detection and Control Systems
7. Learning Boltzmann Generators via Constrained Mass Transport
   2025/10/21 by Christopher von Klitzing, von Klitzing, Christopher, Denis Blessing +7 · 1 citation
   Computer Science · Physics and Astronomy · #FOS: Computer and information sciences #Generative Adversarial Networks and Image Synthesis #Machine Learning (cs.LG) #Model Reduction and Neural Networks #Quantum many-body systems