Doerr, Stefan

1. NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
   2022/01/20 by Raimondas Galvelis, Galvelis, Raimondas, Alejandro Varela‐Rial +13 · 5 citations
   Biochemistry, Genetics and Molecular Biology · Engineering · Materials Science · #Biological Physics (physics.bio-ph) #Biomolecules (q-bio.BM) #Computational Physics (physics.comp-ph) #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Fuel Cells and Related Materials #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
2. Dimensionality reduction methods for molecular simulations
   2017/10/29 by Stefan Doerr, Igor Ariz, Doerr, Stefan +4 · 2 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · #Bioinformatics and Genomic Networks #Biomolecules (q-bio.BM) #Enzyme Structure and Function #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Protein Structure and Dynamics
3. A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
   2019/07/16 by Galvelis, Raimondas, Doerr, Stefan, Damas, Joao M. +2 · 1 citation
   #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences
4. QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
   2025/01/03 by Zariquiey, Francesc Sabanés, Farr, Stephen E., Doerr, Stefan +1 · 1 citation
   #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG)
5. Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis
   2025/10/01 by Carles Navarro, M. Torrens, Navarro, Carles +8 · 3 voices
   Materials Science · Computer Science · Decision Sciences · #Machine Learning in Materials Science #Data Visualization and Analytics #Scientific Computing and Data Management