Friederich, Pascal
- Graph neural networks for materials science and chemistry
2022/01/01 by Patrick Reiser, Marlen Neubert, Reiser, Patrick +19 · 48 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)
- What is missing in autonomous discovery: Open challenges for the community
2023/04/21 by Phillip M. Maffettone, Maffettone, Phillip M., Pascal Friederich +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
- Connectivity Optimized Nested Graph Networks for Crystal Structures
2023/02/27 by Robin Ruff, Ruff, Robin, Patrick Reiser +5 · 4 citations
Computer Science · Engineering · Materials Science · #Advanced Graph Neural Networks #Advanced Memory and Neural Computing #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #J.2 #Machine Learning (cs.LG) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
- Molecular Dynamics of Alanine Dipeptide, Alanine Tetrapeptide, and Alanine Hexapeptide in Implicit Solvent
2025/01/31 by Henrik Schopmans, Pascal Friederich, Schopmans, Henrik +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)
- Neural Message Passing on High Order Paths
2020/02/24 by Flam-Shepherd, Daniel, Wu, Tony, Friederich, Pascal +1 · 1 citation
#FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
- opXRD: Open Experimental Powder X-ray Diffraction Database
2025/03/07 by Daniel Hollarek, Hollarek, Daniel, Henrik Schopmans +45 · 1 voice · 2 citations
#cond-mat.mtrl-sci #cs.LG
- Predicting New Research Directions in Materials Science using Large Language Models and Concept Graphs
2025/06/20 by Marwitz, Thomas, Colsmann, Alexander, Breitung, Ben +10 · 2 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Advanced Text Analysis Techniques #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
- Symmetry-Aware Bayesian Flow Networks for Crystal Generation
2025/02/05 by Ruple, Laura, Torresi, Luca, Schopmans, Henrik +1 · 3 citations
#FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)
- 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
- Improving Counterfactual Truthfulness for Molecular Property Prediction through Uncertainty Quantification
2025/04/03 by Teufel, Jonas, Leinweber, Annika, Friederich, Pascal · 2 citations
#Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Machine Learning (cs.LG)
- 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
- 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
- A self-driving lab for solution-processed electrochromic thin films
2025/11/28 by Dahms, Selma, Torresi, Luca, Bandesha, Shahbaz Tareq +5 · 1 citation
#FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)